Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-91891.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= 91893. 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 16-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=carbontetrachloride) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=11,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=11,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7206 -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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55047784 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30634 -24.92187 -24.90868 -19.32305 -14.58248 Alpha occ. eigenvalues -- -14.51975 -14.49128 -14.48144 -14.48066 -10.41450 Alpha occ. eigenvalues -- -10.41025 -10.39838 -10.38826 -10.38499 -10.36781 Alpha occ. eigenvalues -- -10.36586 -10.36180 -10.35747 -10.35341 -10.35081 Alpha occ. eigenvalues -- -10.34355 -10.34269 -10.33699 -10.33517 -10.33495 Alpha occ. eigenvalues -- -10.33192 -10.33138 -10.33076 -10.32522 -10.32459 Alpha occ. eigenvalues -- -10.30159 -8.09391 -6.03060 -6.02721 -6.02457 Alpha occ. eigenvalues -- -1.27946 -1.27174 -1.12874 -1.07452 -1.01118 Alpha occ. eigenvalues -- -0.94742 -0.93733 -0.91153 -0.90699 -0.88444 Alpha occ. eigenvalues -- -0.85630 -0.83824 -0.82618 -0.80099 -0.79440 Alpha occ. eigenvalues -- -0.79217 -0.77362 -0.75568 -0.69988 -0.68173 Alpha occ. eigenvalues -- -0.66625 -0.66473 -0.66257 -0.65122 -0.63203 Alpha occ. eigenvalues -- -0.62516 -0.61323 -0.59270 -0.58210 -0.57217 Alpha occ. eigenvalues -- -0.56628 -0.56160 -0.54601 -0.54104 -0.52280 Alpha occ. eigenvalues -- -0.51991 -0.51090 -0.50118 -0.49615 -0.49436 Alpha occ. eigenvalues -- -0.48656 -0.48057 -0.47366 -0.47006 -0.46438 Alpha occ. eigenvalues -- -0.45804 -0.45719 -0.45493 -0.45145 -0.44404 Alpha occ. eigenvalues -- -0.43499 -0.42374 -0.42097 -0.41433 -0.41164 Alpha occ. eigenvalues -- -0.39748 -0.39287 -0.38935 -0.38454 -0.38366 Alpha occ. eigenvalues -- -0.38059 -0.37916 -0.37590 -0.36995 -0.36686 Alpha occ. eigenvalues -- -0.34854 -0.34685 -0.32206 -0.31588 -0.31147 Alpha occ. eigenvalues -- -0.30870 -0.29976 -0.29470 -0.29088 -0.28651 Alpha occ. eigenvalues -- -0.28084 -0.26743 -0.24470 Alpha virt. eigenvalues -- -0.05841 -0.02541 -0.01264 -0.00844 -0.00148 Alpha virt. eigenvalues -- 0.00512 0.01486 0.04574 0.04795 0.05337 Alpha virt. eigenvalues -- 0.08582 0.09067 0.10332 0.11289 0.11776 Alpha virt. eigenvalues -- 0.12624 0.12967 0.13391 0.14219 0.15064 Alpha virt. eigenvalues -- 0.15115 0.15567 0.15669 0.16105 0.17082 Alpha virt. eigenvalues -- 0.17581 0.17742 0.18086 0.18996 0.19209 Alpha virt. eigenvalues -- 0.19468 0.19921 0.20928 0.21531 0.21715 Alpha virt. eigenvalues -- 0.22221 0.22654 0.22797 0.24269 0.25186 Alpha virt. eigenvalues -- 0.25825 0.26035 0.26504 0.27753 0.28314 Alpha virt. eigenvalues -- 0.29753 0.30622 0.31030 0.31238 0.32929 Alpha virt. eigenvalues -- 0.33687 0.34222 0.34855 0.35982 0.37401 Alpha virt. eigenvalues -- 0.38257 0.38742 0.39264 0.40822 0.41487 Alpha virt. eigenvalues -- 0.44151 0.44444 0.44685 0.45828 0.48686 Alpha virt. eigenvalues -- 0.49326 0.50425 0.50743 0.51244 0.52183 Alpha virt. eigenvalues -- 0.52395 0.52460 0.53016 0.53711 0.54517 Alpha virt. eigenvalues -- 0.54545 0.55237 0.55415 0.55765 0.56663 Alpha virt. eigenvalues -- 0.56982 0.57816 0.58103 0.58580 0.58813 Alpha virt. eigenvalues -- 0.58909 0.59527 0.59913 0.60308 0.61106 Alpha virt. eigenvalues -- 0.61610 0.61666 0.62426 0.62796 0.63636 Alpha virt. eigenvalues -- 0.64236 0.65095 0.65846 0.66145 0.66490 Alpha virt. eigenvalues -- 0.66871 0.67114 0.67542 0.67733 0.68500 Alpha virt. eigenvalues -- 0.69182 0.70553 0.71825 0.72104 0.73241 Alpha virt. eigenvalues -- 0.73823 0.73886 0.74976 0.75925 0.76154 Alpha virt. eigenvalues -- 0.77179 0.77593 0.78614 0.79064 0.79210 Alpha virt. eigenvalues -- 0.79641 0.79865 0.80249 0.81228 0.81490 Alpha virt. eigenvalues -- 0.82492 0.82788 0.83106 0.83566 0.83683 Alpha virt. eigenvalues -- 0.84268 0.84828 0.85623 0.86136 0.86780 Alpha virt. eigenvalues -- 0.87246 0.87797 0.88546 0.88652 0.88979 Alpha virt. eigenvalues -- 0.89216 0.89959 0.90832 0.90886 0.91378 Alpha virt. eigenvalues -- 0.92574 0.94038 0.94419 0.95329 0.96022 Alpha virt. eigenvalues -- 0.96187 0.96969 0.98094 0.98734 0.99500 Alpha virt. eigenvalues -- 1.00421 1.00630 1.01643 1.02146 1.02630 Alpha virt. eigenvalues -- 1.04344 1.04882 1.05726 1.07653 1.09359 Alpha virt. eigenvalues -- 1.10719 1.12107 1.13004 1.13834 1.14919 Alpha virt. eigenvalues -- 1.15978 1.16121 1.17519 1.17812 1.18507 Alpha virt. eigenvalues -- 1.19310 1.20284 1.21710 1.22386 1.22863 Alpha virt. eigenvalues -- 1.23643 1.23913 1.25125 1.25706 1.26866 Alpha virt. eigenvalues -- 1.28027 1.29476 1.30343 1.31407 1.31755 Alpha virt. eigenvalues -- 1.32332 1.33308 1.34919 1.35722 1.36237 Alpha virt. eigenvalues -- 1.37090 1.37381 1.37465 1.38056 1.38661 Alpha virt. eigenvalues -- 1.38966 1.39123 1.39643 1.40134 1.41545 Alpha virt. eigenvalues -- 1.43610 1.43920 1.44099 1.45203 1.45913 Alpha virt. eigenvalues -- 1.46795 1.48276 1.48886 1.49933 1.50377 Alpha virt. eigenvalues -- 1.51881 1.52902 1.53056 1.54277 1.55220 Alpha virt. eigenvalues -- 1.57507 1.59381 1.61768 1.62424 1.62965 Alpha virt. eigenvalues -- 1.64605 1.65542 1.67667 1.69045 1.70445 Alpha virt. eigenvalues -- 1.72466 1.73386 1.74852 1.75245 1.75564 Alpha virt. eigenvalues -- 1.76617 1.76946 1.77542 1.78961 1.79675 Alpha virt. eigenvalues -- 1.80483 1.80674 1.81409 1.81683 1.82413 Alpha virt. eigenvalues -- 1.83036 1.83243 1.84875 1.85788 1.86138 Alpha virt. eigenvalues -- 1.87488 1.88663 1.89310 1.89997 1.91549 Alpha virt. eigenvalues -- 1.91741 1.92818 1.93010 1.93233 1.93688 Alpha virt. eigenvalues -- 1.93976 1.94255 1.95599 1.95987 1.96923 Alpha virt. eigenvalues -- 1.97005 1.98000 1.98347 1.99090 1.99936 Alpha virt. eigenvalues -- 2.00631 2.01472 2.02364 2.04254 2.05200 Alpha virt. eigenvalues -- 2.05732 2.05963 2.06703 2.06877 2.08083 Alpha virt. eigenvalues -- 2.09289 2.09914 2.10345 2.10915 2.11793 Alpha virt. eigenvalues -- 2.12629 2.12936 2.15319 2.15453 2.16296 Alpha virt. eigenvalues -- 2.18623 2.19138 2.21040 2.22046 2.22589 Alpha virt. eigenvalues -- 2.23749 2.24502 2.24724 2.25573 2.26025 Alpha virt. eigenvalues -- 2.26816 2.27452 2.27851 2.28658 2.28947 Alpha virt. eigenvalues -- 2.29566 2.30986 2.31105 2.32917 2.33456 Alpha virt. eigenvalues -- 2.35213 2.35367 2.35583 2.37142 2.37623 Alpha virt. eigenvalues -- 2.38924 2.39882 2.40213 2.40878 2.41547 Alpha virt. eigenvalues -- 2.41973 2.44108 2.44922 2.45369 2.46434 Alpha virt. eigenvalues -- 2.47338 2.48586 2.48942 2.49598 2.50328 Alpha virt. eigenvalues -- 2.50903 2.52374 2.53338 2.53604 2.55150 Alpha virt. eigenvalues -- 2.56453 2.57174 2.57653 2.57943 2.58228 Alpha virt. eigenvalues -- 2.58768 2.59313 2.59716 2.60982 2.61643 Alpha virt. eigenvalues -- 2.62057 2.63973 2.64159 2.65182 2.65927 Alpha virt. eigenvalues -- 2.66973 2.68386 2.68888 2.69077 2.69466 Alpha virt. eigenvalues -- 2.72151 2.72873 2.74422 2.75425 2.76000 Alpha virt. eigenvalues -- 2.76579 2.77913 2.79122 2.79739 2.82388 Alpha virt. eigenvalues -- 2.83015 2.83750 2.84422 2.86265 2.88793 Alpha virt. eigenvalues -- 2.89394 2.91173 2.91568 2.92916 2.94925 Alpha virt. eigenvalues -- 2.97442 2.98072 3.01536 3.04529 3.05201 Alpha virt. eigenvalues -- 3.05818 3.06548 3.08751 3.09918 3.12306 Alpha virt. eigenvalues -- 3.13522 3.17779 3.18978 3.19111 3.19546 Alpha virt. eigenvalues -- 3.24077 3.25560 3.26700 3.30298 3.31703 Alpha virt. eigenvalues -- 3.35251 3.35999 3.38304 3.39830 3.45591 Alpha virt. eigenvalues -- 3.46140 3.46847 3.47456 3.49788 3.51813 Alpha virt. eigenvalues -- 3.53078 3.55813 3.56936 3.77555 3.81292 Alpha virt. eigenvalues -- 3.83298 3.95006 4.02418 4.05632 4.07486 Alpha virt. eigenvalues -- 4.08490 4.09380 4.13289 4.14186 4.14976 Alpha virt. eigenvalues -- 4.17101 4.18620 4.22932 4.27819 4.31800 Alpha virt. eigenvalues -- 4.35460 4.36456 4.40879 4.41282 4.42721 Alpha virt. eigenvalues -- 4.43491 4.47845 4.51522 4.59908 4.62781 Alpha virt. eigenvalues -- 4.63312 4.75787 4.85275 4.89949 5.33068 Alpha virt. eigenvalues -- 5.75997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.364995 -0.000089 -0.000000 -0.000001 0.000076 -0.085566 2 F -0.000089 9.120673 -0.000001 0.000017 -0.002071 -0.000000 3 F -0.000000 -0.000001 9.084129 0.000000 -0.000000 -0.000000 4 O -0.000001 0.000017 0.000000 8.210536 -0.005223 0.003423 5 N 0.000076 -0.002071 -0.000000 -0.005223 6.758555 0.000019 6 N -0.085566 -0.000000 -0.000000 0.003423 0.000019 6.879176 7 N -0.000003 -0.000007 -0.000000 -0.013628 0.263437 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075513 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003411 -0.000013 0.000000 0.223654 -0.040822 -0.003669 11 C -0.063903 -0.005011 -0.000000 -0.063574 0.003892 -0.065066 12 C 0.002863 -0.000465 0.000000 -0.045394 0.241982 -0.004350 13 C -0.000256 -0.059348 0.000026 -0.056961 -0.012205 0.000053 14 C 0.003580 0.000079 -0.000000 -0.003794 -0.000093 -0.007450 15 C 0.294268 -0.000043 0.000000 -0.004538 0.000487 0.447030 16 C -0.000067 0.265328 0.003434 0.003456 -0.000278 -0.000002 17 C 0.000005 0.003075 0.003276 -0.008415 0.000490 0.000003 18 C -0.083861 -0.000000 -0.000000 0.000347 -0.000006 0.429527 19 C -0.000001 -0.039018 -0.038227 -0.000052 -0.000001 0.000000 20 C -0.000000 -0.000022 -0.041747 0.001006 0.000015 0.000000 21 C -0.000005 0.001084 0.000000 -0.000221 0.377465 -0.000000 22 C 0.317942 0.000000 0.000000 -0.000012 -0.000001 -0.111485 23 C -0.000000 0.002569 0.289263 -0.000017 0.000013 0.000000 24 C 0.003493 -0.000000 -0.000000 0.000024 -0.000000 -0.068363 25 C 0.000000 -0.000003 0.000000 0.000198 -0.107228 -0.000000 26 C 0.000249 0.000000 0.000000 0.000000 0.000000 0.005111 27 C 0.000159 -0.000000 0.000000 -0.000120 0.000000 -0.009310 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 -0.001082 0.010451 0.000000 0.003385 0.000013 0.004071 33 H -0.001821 0.000219 0.000000 -0.000631 -0.035612 0.002419 34 H 0.002958 0.009826 0.000000 0.003897 -0.031632 0.000245 35 H 0.000291 -0.000001 -0.000000 0.007809 -0.000002 0.008512 36 H -0.000182 0.000003 0.000000 -0.000621 -0.000001 0.000310 37 H 0.000954 0.000000 0.000000 0.000259 0.000001 -0.000317 38 H 0.000012 0.000002 0.000000 0.288506 -0.007101 -0.000004 39 H 0.000000 -0.000021 -0.000022 0.020634 0.000045 -0.000000 40 H 0.000000 -0.000734 -0.001776 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001109 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002772 -0.000000 0.000000 -0.045789 0.000000 43 H -0.030770 0.000000 -0.000000 -0.000000 0.000000 0.004449 44 H 0.000000 -0.000000 0.000000 0.000004 0.005386 0.000000 45 H -0.000033 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000134 -0.000000 -0.000000 0.000516 -0.000000 0.017302 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 -0.003411 -0.063903 0.002863 2 F -0.000007 0.000040 0.000000 -0.000013 -0.005011 -0.000465 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013628 -0.000010 -0.000000 0.223654 -0.063574 -0.045394 5 N 0.263437 -0.075513 0.000000 -0.040822 0.003892 0.241982 6 N 0.000002 0.000000 -0.000000 -0.003669 -0.065066 -0.004350 7 N 6.830506 -0.062160 -0.000000 0.000634 0.000097 -0.059301 8 N -0.062160 6.727797 0.000000 -0.000149 0.000000 0.005837 9 N -0.000000 0.000000 6.695911 -0.000000 0.000000 0.000000 10 C 0.000634 -0.000149 -0.000000 4.970158 0.349252 0.334467 11 C 0.000097 0.000000 0.000000 0.349252 5.109556 -0.052222 12 C -0.059301 0.005837 0.000000 0.334467 -0.052222 5.025849 13 C -0.001377 -0.000789 -0.000000 0.279844 -0.066259 -0.068239 14 C -0.000002 0.000000 -0.000000 -0.043325 0.364329 0.005578 15 C -0.000022 0.000000 0.000000 -0.040592 0.324072 -0.008720 16 C 0.000078 -0.000352 0.000000 -0.047651 0.000310 -0.006883 17 C 0.000724 -0.000098 -0.000000 -0.042755 -0.005072 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0.000241 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 -0.000028 -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 -0.000125 -0.000000 -0.000000 0.000000 0.000000 43 H 0.502586 -0.000000 0.002401 -0.000011 -0.000001 0.000000 44 H -0.000000 0.531706 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002401 -0.000000 0.580800 -0.000144 -0.005027 0.000016 46 H -0.000011 -0.000000 -0.000144 0.544423 0.000015 -0.004769 47 H -0.000001 0.000000 -0.005027 0.000015 0.556731 -0.000146 48 H 0.000000 0.000000 0.000016 -0.004769 -0.000146 0.556098 Mulliken charges: 1 1 S 0.279053 2 F -0.309290 3 F -0.297247 4 O -0.564460 5 N -0.288297 6 N -0.446815 7 N -0.316085 8 N -0.487670 9 N -0.494464 10 C 0.207370 11 C -0.115956 12 C -0.075003 13 C 0.013414 14 C -0.325774 15 C 0.038260 16 C 0.320137 17 C -0.126712 18 C 0.251381 19 C -0.199683 20 C -0.154136 21 C 0.289569 22 C -0.358792 23 C 0.354866 24 C 0.060167 25 C 0.228672 26 C -0.128375 27 C -0.120828 28 C -0.092346 29 C -0.085694 30 C 0.052005 31 C 0.249446 32 H 0.131679 33 H 0.175804 34 H 0.152187 35 H 0.152491 36 H 0.122757 37 H 0.124484 38 H 0.337615 39 H 0.140096 40 H 0.148078 41 H 0.136039 42 H 0.162100 43 H 0.167408 44 H 0.145016 45 H 0.120622 46 H 0.147009 47 H 0.139625 48 H 0.140278 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.279053 2 F -0.309290 3 F -0.297247 4 O -0.226845 5 N -0.288297 6 N -0.446815 7 N -0.316085 8 N -0.487670 9 N -0.494464 10 C 0.207370 11 C 0.015723 12 C 0.252987 13 C 0.013414 14 C 0.073958 15 C 0.038260 16 C 0.320137 17 C 0.013384 18 C 0.251381 19 C -0.051604 20 C -0.018097 21 C 0.451669 22 C -0.191384 23 C 0.354866 24 C 0.060167 25 C 0.373689 26 C -0.007753 27 C 0.026180 28 C 0.047278 29 C 0.054583 30 C 0.052005 31 C 0.249446 Electronic spatial extent (au): = 17094.0011 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4476 Y= -2.9848 Z= 4.2475 Tot= 6.8360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.7194 YY= -188.3302 ZZ= -166.7925 XY= -3.6071 XZ= 24.7835 YZ= -5.0412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7720 YY= 11.6171 ZZ= 33.1549 XY= -3.6071 XZ= 24.7835 YZ= -5.0412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -535.9956 YYY= 18.3868 ZZZ= -44.9971 XYY= 7.4583 XXY= -129.2556 XXZ= 198.1342 XZZ= -26.6349 YZZ= 12.4075 YYZ= -36.7981 XYZ= 24.7055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24507.3789 YYYY= -2689.6996 ZZZZ= -1982.0535 XXXY= -491.0279 XXXZ= 1542.3765 YYYX= 391.1404 YYYZ= 48.6308 ZZZX= 58.3976 ZZZY= 136.0658 XXYY= -3757.1956 XXZZ= -3356.5160 YYZZ= -789.6612 XXYZ= 80.2572 YYXZ= 65.6605 ZZXY= 2.6603 N-N= 3.121086093688D+03 E-N=-1.044584795811D+04 KE= 1.783989868268D+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 0.000535030 0.000238857 -0.000648044 2 9 -0.000135240 0.000007889 -0.000670012 3 9 -0.001268927 -0.000125241 -0.000332820 4 8 0.000626717 0.000674543 -0.000756146 5 7 -0.001066052 0.000452615 0.000469171 6 7 0.000394328 0.000209323 -0.000869007 7 7 -0.000542256 0.000659882 0.000268635 8 7 -0.000257561 0.000603707 -0.000512063 9 7 0.000548895 0.000181796 -0.000260856 10 6 -0.000611300 -0.000424307 0.000933118 11 6 -0.000277833 -0.000033676 0.000298747 12 6 0.000215879 -0.000639571 0.000409962 13 6 0.000134762 0.000063725 -0.000225173 14 6 -0.000104644 -0.000016779 0.000207277 15 6 -0.000904492 -0.000344281 0.001066984 16 6 0.000154581 -0.000143074 0.000816016 17 6 0.000313669 0.000014507 0.000092342 18 6 0.000077471 -0.000047766 0.000369978 19 6 -0.000431895 0.000000539 0.000028353 20 6 -0.000528782 0.000033831 -0.000437781 21 6 0.001123004 -0.002182322 0.001265807 22 6 0.000047246 -0.000085644 0.000072741 23 6 0.001881295 0.000153773 0.000538628 24 6 -0.000287145 -0.000011256 0.000069862 25 6 0.000553004 0.000793519 -0.001562501 26 6 0.000237490 -0.000218998 0.000665915 27 6 0.000155574 0.000044189 -0.000078777 28 6 0.000703104 -0.000003062 0.000383856 29 6 -0.000062792 0.000325978 -0.001131135 30 6 -0.000261232 -0.000092040 0.000147071 31 6 -0.000978477 -0.000295541 0.000378405 32 1 0.000227656 -0.000006907 -0.000256753 33 1 -0.000172331 0.000187519 0.000213104 34 1 0.000111651 0.000172908 -0.000129399 35 1 -0.000070033 -0.000245360 -0.000197531 36 1 0.000071793 -0.000020827 -0.000032372 37 1 -0.000062925 0.000062633 0.000006070 38 1 -0.000264867 -0.000131108 -0.000288796 39 1 -0.000313130 0.000051548 -0.000189146 40 1 0.000040014 -0.000033077 0.000128292 41 1 0.000173595 0.000021965 -0.000108602 42 1 0.000150298 -0.000003448 0.000023139 43 1 0.000001889 -0.000057727 0.000148563 44 1 0.000035971 0.000048967 -0.000134604 45 1 0.000102156 0.000130701 -0.000176660 46 1 0.000414392 0.000166593 -0.000231369 47 1 -0.000199190 -0.000101974 0.000221895 48 1 -0.000230361 -0.000037523 0.000005616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182322 RMS 0.000493052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851964 RMS 0.000311698 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=-1.27570236D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03423083 RMS(Int)= 0.00020420 Iteration 2 RMS(Cart)= 0.00041409 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00043 0.00000 -0.00136 -0.00136 3.29859 R2 3.23699 -0.00042 0.00000 -0.00143 -0.00143 3.23556 R3 2.55983 -0.00068 0.00000 -0.00126 -0.00126 2.55857 R4 2.52595 0.00132 0.00000 0.00227 0.00227 2.52822 R5 2.65192 0.00120 0.00000 0.00265 0.00265 2.65457 R6 1.83585 -0.00005 0.00000 -0.00009 -0.00009 1.83576 R7 2.55009 0.00086 0.00000 0.00137 0.00137 2.55146 R8 2.72653 0.00034 0.00000 0.00087 0.00087 2.72740 R9 2.53490 -0.00115 0.00000 -0.00211 -0.00211 2.53279 R10 2.44255 0.00116 0.00000 0.00178 0.00178 2.44432 R11 2.59730 0.00075 0.00000 0.00159 0.00159 2.59889 R12 2.49609 -0.00042 0.00000 -0.00069 -0.00069 2.49540 R13 2.48978 0.00185 0.00000 0.00307 0.00307 2.49285 R14 2.55286 0.00077 0.00000 0.00156 0.00156 2.55442 R15 2.18990 0.00063 0.00000 0.00049 0.00049 2.19039 R16 2.93745 0.00030 0.00000 0.00109 0.00109 2.93855 R17 2.91571 0.00030 0.00000 0.00107 0.00107 2.91678 R18 2.88466 0.00006 0.00000 0.00019 0.00019 2.88485 R19 2.88369 0.00014 0.00000 0.00045 0.00045 2.88414 R20 2.83352 0.00033 0.00000 0.00101 0.00101 2.83453 R21 2.06324 -0.00031 0.00000 -0.00090 -0.00090 2.06233 R22 2.05768 -0.00011 0.00000 -0.00032 -0.00032 2.05736 R23 2.05153 -0.00021 0.00000 -0.00060 -0.00060 2.05093 R24 2.62500 0.00018 0.00000 0.00039 0.00039 2.62539 R25 2.63080 0.00032 0.00000 0.00069 0.00069 2.63149 R26 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R27 2.05768 -0.00005 0.00000 -0.00014 -0.00014 2.05754 R28 2.05721 -0.00007 0.00000 -0.00021 -0.00021 2.05699 R29 2.60775 0.00006 0.00000 0.00012 0.00012 2.60787 R30 2.62186 0.00011 0.00000 0.00023 0.00023 2.62210 R31 2.04061 -0.00007 0.00000 -0.00019 -0.00019 2.04041 R32 2.58572 -0.00006 0.00000 -0.00018 -0.00018 2.58554 R33 2.77109 0.00015 0.00000 0.00042 0.00042 2.77150 R34 2.61458 0.00004 0.00000 0.00007 0.00007 2.61465 R35 2.03858 0.00007 0.00000 0.00020 0.00020 2.03878 R36 2.61246 0.00005 0.00000 0.00011 0.00011 2.61256 R37 2.04013 0.00005 0.00000 0.00014 0.00014 2.04027 R38 2.03573 -0.00003 0.00000 -0.00009 -0.00009 2.03564 R39 2.03359 0.00012 0.00000 0.00032 0.00032 2.03391 R40 2.64105 0.00053 0.00000 0.00116 0.00116 2.64220 R41 2.64160 0.00069 0.00000 0.00149 0.00149 2.64308 R42 2.03487 0.00013 0.00000 0.00035 0.00035 2.03522 R43 2.61026 -0.00011 0.00000 -0.00021 -0.00021 2.61005 R44 2.04346 -0.00021 0.00000 -0.00058 -0.00058 2.04287 R45 2.61182 -0.00021 0.00000 -0.00044 -0.00044 2.61138 R46 2.04122 -0.00023 0.00000 -0.00063 -0.00063 2.04058 R47 2.64201 0.00051 0.00000 0.00111 0.00111 2.64311 R48 2.04176 -0.00005 0.00000 -0.00013 -0.00013 2.04163 R49 2.64013 0.00034 0.00000 0.00073 0.00073 2.64086 R50 2.04197 -0.00002 0.00000 -0.00007 -0.00007 2.04190 R51 2.69836 -0.00045 0.00000 -0.00110 -0.00110 2.69726 A1 1.55705 0.00054 0.00000 0.00164 0.00165 1.55870 A2 1.86585 0.00013 0.00000 0.00082 0.00082 1.86666 A3 2.09040 0.00014 0.00000 0.00092 0.00092 2.09131 A4 1.91108 0.00027 0.00000 0.00084 0.00084 1.91191 A5 2.27190 -0.00041 0.00000 -0.00132 -0.00132 2.27058 A6 1.95667 -0.00033 0.00000 -0.00067 -0.00067 1.95600 A7 1.78755 0.00081 0.00000 0.00275 0.00275 1.79031 A8 1.78933 0.00062 0.00000 0.00353 0.00353 1.79286 A9 1.87296 0.00026 0.00000 0.00265 0.00265 1.87561 A10 1.89613 0.00007 0.00000 0.00123 0.00123 1.89736 A11 1.92852 -0.00023 0.00000 -0.00197 -0.00197 1.92656 A12 1.91860 -0.00019 0.00000 -0.00079 -0.00080 1.91780 A13 1.90877 -0.00005 0.00000 -0.00098 -0.00098 1.90779 A14 1.93774 0.00014 0.00000 -0.00005 -0.00005 1.93769 A15 1.93643 0.00013 0.00000 0.00196 0.00195 1.93838 A16 1.94420 0.00009 0.00000 0.00248 0.00247 1.94667 A17 1.85362 -0.00004 0.00000 -0.00117 -0.00116 1.85246 A18 1.92088 0.00002 0.00000 0.00153 0.00152 1.92240 A19 1.92053 -0.00019 0.00000 -0.00385 -0.00385 1.91668 A20 1.88643 -0.00002 0.00000 -0.00125 -0.00125 1.88518 A21 1.93059 0.00001 0.00000 0.00019 0.00019 1.93079 A22 1.90440 -0.00020 0.00000 -0.00175 -0.00175 1.90265 A23 1.88404 -0.00001 0.00000 -0.00055 -0.00055 1.88349 A24 1.88240 0.00027 0.00000 0.00267 0.00267 1.88507 A25 1.95383 0.00001 0.00000 0.00034 0.00034 1.95417 A26 1.90817 -0.00009 0.00000 -0.00099 -0.00100 1.90717 A27 2.14462 -0.00027 0.00000 -0.00110 -0.00110 2.14352 A28 2.10579 0.00024 0.00000 0.00093 0.00093 2.10672 A29 2.03274 0.00003 0.00000 0.00017 0.00017 2.03292 A30 1.90829 0.00048 0.00000 0.00338 0.00338 1.91166 A31 1.93107 0.00001 0.00000 -0.00011 -0.00011 1.93096 A32 1.92384 -0.00013 0.00000 -0.00100 -0.00100 1.92284 A33 1.90398 -0.00021 0.00000 -0.00096 -0.00096 1.90302 A34 1.89968 -0.00014 0.00000 -0.00050 -0.00050 1.89918 A35 1.89658 -0.00002 0.00000 -0.00085 -0.00085 1.89573 A36 1.98693 -0.00028 0.00000 -0.00081 -0.00081 1.98611 A37 2.11995 -0.00008 0.00000 -0.00042 -0.00043 2.11952 A38 2.17619 0.00036 0.00000 0.00131 0.00130 2.17750 A39 2.07575 -0.00006 0.00000 -0.00026 -0.00026 2.07549 A40 2.04703 0.00006 0.00000 0.00022 0.00022 2.04725 A41 2.16037 0.00001 0.00000 0.00005 0.00005 2.16043 A42 2.12932 0.00000 0.00000 0.00011 0.00011 2.12943 A43 2.05269 0.00036 0.00000 0.00221 0.00221 2.05490 A44 2.10116 -0.00036 0.00000 -0.00231 -0.00231 2.09885 A45 1.99879 0.00012 0.00000 0.00053 0.00053 1.99932 A46 2.07013 0.00064 0.00000 0.00255 0.00255 2.07268 A47 2.21421 -0.00076 0.00000 -0.00306 -0.00306 2.21115 A48 2.04595 -0.00018 0.00000 -0.00082 -0.00082 2.04513 A49 2.11451 -0.00003 0.00000 -0.00032 -0.00032 2.11419 A50 2.12272 0.00021 0.00000 0.00115 0.00115 2.12387 A51 2.06925 -0.00023 0.00000 -0.00100 -0.00100 2.06824 A52 2.12456 -0.00009 0.00000 -0.00076 -0.00076 2.12379 A53 2.08938 0.00032 0.00000 0.00177 0.00177 2.09115 A54 1.92873 -0.00065 0.00000 -0.00273 -0.00273 1.92600 A55 2.13825 0.00021 0.00000 0.00066 0.00066 2.13891 A56 2.21620 0.00044 0.00000 0.00208 0.00208 2.21828 A57 1.92532 -0.00005 0.00000 -0.00069 -0.00069 1.92463 A58 2.10990 -0.00008 0.00000 -0.00032 -0.00032 2.10958 A59 2.24795 0.00013 0.00000 0.00101 0.00101 2.24896 A60 2.06898 -0.00014 0.00000 -0.00057 -0.00057 2.06841 A61 2.08548 -0.00023 0.00000 -0.00092 -0.00092 2.08455 A62 2.12873 0.00037 0.00000 0.00149 0.00149 2.13022 A63 2.12856 -0.00067 0.00000 -0.00269 -0.00269 2.12587 A64 2.07894 0.00061 0.00000 0.00241 0.00241 2.08135 A65 2.07568 0.00006 0.00000 0.00028 0.00028 2.07596 A66 2.00780 -0.00104 0.00000 -0.00432 -0.00432 2.00348 A67 2.12206 0.00044 0.00000 0.00166 0.00166 2.12372 A68 2.15331 0.00060 0.00000 0.00265 0.00265 2.15596 A69 2.10828 -0.00008 0.00000 -0.00026 -0.00026 2.10801 A70 2.09741 0.00015 0.00000 0.00084 0.00084 2.09826 A71 2.07744 -0.00007 0.00000 -0.00057 -0.00057 2.07688 A72 2.10612 0.00019 0.00000 0.00089 0.00089 2.10700 A73 2.06858 0.00036 0.00000 0.00241 0.00241 2.07099 A74 2.10849 -0.00055 0.00000 -0.00330 -0.00330 2.10519 A75 2.09250 -0.00029 0.00000 -0.00122 -0.00122 2.09128 A76 2.10309 -0.00017 0.00000 -0.00138 -0.00138 2.10171 A77 2.08759 0.00046 0.00000 0.00260 0.00260 2.09019 A78 2.09426 -0.00051 0.00000 -0.00226 -0.00226 2.09200 A79 2.10183 0.00002 0.00000 -0.00035 -0.00035 2.10147 A80 2.08710 0.00049 0.00000 0.00261 0.00261 2.08971 A81 2.08952 0.00063 0.00000 0.00257 0.00257 2.09210 A82 2.09483 -0.00021 0.00000 -0.00085 -0.00085 2.09397 A83 2.09883 -0.00042 0.00000 -0.00172 -0.00172 2.09711 A84 3.14036 0.00000 0.00000 0.00024 0.00024 3.14061 A85 3.14118 -0.00000 0.00000 -0.00004 -0.00004 3.14114 D1 0.00518 -0.00002 0.00000 -0.00082 -0.00082 0.00436 D2 -3.12066 -0.00009 0.00000 -0.00563 -0.00562 -3.12629 D3 -0.00464 0.00003 0.00000 0.00152 0.00152 -0.00313 D4 3.13153 0.00003 0.00000 0.00132 0.00132 3.13285 D5 -2.86146 -0.00023 0.00000 -0.01492 -0.01492 -2.87638 D6 -0.78783 -0.00028 0.00000 -0.01372 -0.01372 -0.80154 D7 1.34193 -0.00020 0.00000 -0.01422 -0.01422 1.32771 D8 3.02397 -0.00004 0.00000 -0.00000 -0.00001 3.02396 D9 0.01760 -0.00004 0.00000 -0.00289 -0.00290 0.01470 D10 -1.02320 -0.00014 0.00000 -0.00489 -0.00489 -1.02809 D11 1.04487 0.00008 0.00000 -0.00258 -0.00258 1.04229 D12 3.11688 -0.00014 0.00000 -0.00507 -0.00507 3.11182 D13 1.95131 -0.00005 0.00000 -0.00108 -0.00108 1.95023 D14 -2.26381 0.00016 0.00000 0.00123 0.00123 -2.26258 D15 -0.19179 -0.00006 0.00000 -0.00125 -0.00125 -0.19305 D16 -0.02427 0.00007 0.00000 0.00325 0.00325 -0.02102 D17 3.11569 0.00009 0.00000 0.00370 0.00370 3.11939 D18 -3.01212 -0.00000 0.00000 -0.00029 -0.00029 -3.01241 D19 0.12784 0.00002 0.00000 0.00016 0.00016 0.12800 D20 -0.00415 0.00001 0.00000 -0.00013 -0.00013 -0.00429 D21 3.12111 0.00008 0.00000 0.00484 0.00484 3.12595 D22 0.00043 0.00001 0.00000 0.00137 0.00138 0.00181 D23 -3.13003 -0.00001 0.00000 -0.00076 -0.00076 -3.13079 D24 -0.00589 0.00003 0.00000 0.00181 0.00181 -0.00408 D25 3.12990 0.00004 0.00000 0.00149 0.00149 3.13139 D26 0.01905 -0.00004 0.00000 -0.00194 -0.00194 0.01711 D27 -3.12082 -0.00006 0.00000 -0.00241 -0.00241 -3.12324 D28 -0.00802 0.00001 0.00000 0.00003 0.00003 -0.00799 D29 3.13950 0.00000 0.00000 0.00035 0.00035 3.13985 D30 -0.88025 -0.00010 0.00000 -0.03004 -0.03004 -0.91029 D31 1.26625 0.00009 0.00000 -0.02490 -0.02490 1.24135 D32 -2.96697 0.00008 0.00000 -0.02578 -0.02578 -2.99275 D33 -2.93934 -0.00023 0.00000 -0.03261 -0.03261 -2.97195 D34 -0.79284 -0.00005 0.00000 -0.02747 -0.02747 -0.82031 D35 1.25712 -0.00005 0.00000 -0.02834 -0.02834 1.22878 D36 1.21219 -0.00024 0.00000 -0.03140 -0.03140 1.18079 D37 -2.92450 -0.00006 0.00000 -0.02626 -0.02626 -2.95076 D38 -0.87453 -0.00006 0.00000 -0.02714 -0.02714 -0.90167 D39 1.30163 -0.00017 0.00000 -0.00752 -0.00752 1.29412 D40 -0.77978 -0.00010 0.00000 -0.00713 -0.00713 -0.78691 D41 -2.87961 -0.00017 0.00000 -0.00786 -0.00786 -2.88747 D42 -2.93687 0.00008 0.00000 -0.00406 -0.00406 -2.94092 D43 1.26491 0.00015 0.00000 -0.00367 -0.00368 1.26124 D44 -0.83492 0.00008 0.00000 -0.00440 -0.00440 -0.83932 D45 -0.82251 -0.00002 0.00000 -0.00585 -0.00585 -0.82835 D46 -2.90391 0.00005 0.00000 -0.00547 -0.00547 -2.90938 D47 1.27944 -0.00002 0.00000 -0.00619 -0.00619 1.27325 D48 -2.99529 -0.00005 0.00000 -0.02246 -0.02246 -3.01775 D49 0.15525 -0.00006 0.00000 -0.02269 -0.02269 0.13255 D50 1.22993 -0.00021 0.00000 -0.02393 -0.02393 1.20600 D51 -1.90272 -0.00021 0.00000 -0.02417 -0.02417 -1.92689 D52 -0.89020 -0.00003 0.00000 -0.02225 -0.02225 -0.91245 D53 2.26034 -0.00003 0.00000 -0.02249 -0.02249 2.23785 D54 1.12913 0.00011 0.00000 0.00474 0.00474 1.13387 D55 -0.96825 0.00006 0.00000 0.00383 0.00383 -0.96441 D56 -3.06646 0.00016 0.00000 0.00561 0.00561 -3.06084 D57 -1.03077 -0.00011 0.00000 -0.00087 -0.00087 -1.03163 D58 -3.12815 -0.00016 0.00000 -0.00177 -0.00177 -3.12992 D59 1.05683 -0.00006 0.00000 0.00001 0.00001 1.05684 D60 -3.10784 0.00002 0.00000 0.00211 0.00211 -3.10573 D61 1.07797 -0.00003 0.00000 0.00120 0.00120 1.07917 D62 -1.02024 0.00007 0.00000 0.00299 0.00299 -1.01726 D63 1.88599 -0.00004 0.00000 0.00175 0.00175 1.88775 D64 -1.23808 -0.00011 0.00000 -0.00358 -0.00358 -1.24166 D65 -2.24182 0.00020 0.00000 0.00708 0.00708 -2.23474 D66 0.91729 0.00013 0.00000 0.00175 0.00175 0.91904 D67 -0.14401 -0.00003 0.00000 0.00253 0.00253 -0.14148 D68 3.01510 -0.00010 0.00000 -0.00280 -0.00280 3.01230 D69 0.01360 -0.00004 0.00000 -0.00173 -0.00173 0.01187 D70 -3.13686 -0.00001 0.00000 -0.00065 -0.00065 -3.13752 D71 -3.13659 -0.00004 0.00000 -0.00150 -0.00150 -3.13809 D72 -0.00387 -0.00001 0.00000 -0.00042 -0.00042 -0.00429 D73 3.13378 0.00001 0.00000 0.00076 0.00076 3.13455 D74 -0.00197 -0.00003 0.00000 -0.00124 -0.00124 -0.00321 D75 0.00058 0.00001 0.00000 0.00055 0.00055 0.00113 D76 -3.13517 -0.00003 0.00000 -0.00145 -0.00146 -3.13662 D77 3.13704 0.00003 0.00000 0.00138 0.00138 3.13842 D78 -0.00075 0.00001 0.00000 0.00059 0.00059 -0.00016 D79 0.00419 0.00001 0.00000 0.00032 0.00032 0.00450 D80 -3.13361 -0.00001 0.00000 -0.00047 -0.00047 -3.13407 D81 0.00212 -0.00001 0.00000 -0.00058 -0.00058 0.00155 D82 -3.14101 -0.00001 0.00000 -0.00039 -0.00039 -3.14140 D83 3.13772 0.00003 0.00000 0.00149 0.00149 3.13921 D84 -0.00542 0.00004 0.00000 0.00168 0.00168 -0.00374 D85 0.00346 -0.00003 0.00000 -0.00197 -0.00197 0.00150 D86 -3.13216 -0.00003 0.00000 -0.00174 -0.00174 -3.13390 D87 3.13284 0.00001 0.00000 0.00042 0.00042 3.13326 D88 -0.00278 0.00001 0.00000 0.00064 0.00064 -0.00214 D89 -3.01237 0.00000 0.00000 -0.00031 -0.00030 -3.01267 D90 0.13206 -0.00000 0.00000 -0.00051 -0.00051 0.13155 D91 0.14189 -0.00004 0.00000 -0.00276 -0.00276 0.13912 D92 -2.99688 -0.00004 0.00000 -0.00296 -0.00296 -2.99984 D93 3.14044 0.00001 0.00000 0.00056 0.00056 3.14100 D94 -0.00120 -0.00001 0.00000 -0.00033 -0.00033 -0.00153 D95 -0.00497 0.00003 0.00000 0.00135 0.00135 -0.00362 D96 3.13657 0.00001 0.00000 0.00046 0.00046 3.13703 D97 3.13973 -0.00001 0.00000 -0.00044 -0.00044 3.13929 D98 -0.00181 0.00001 0.00000 0.00046 0.00046 -0.00135 D99 -0.00035 -0.00001 0.00000 -0.00062 -0.00062 -0.00097 D100 3.14130 0.00001 0.00000 0.00028 0.00028 3.14157 D101 -3.13303 -0.00001 0.00000 -0.00048 -0.00048 -3.13352 D102 0.01935 -0.00003 0.00000 -0.00145 -0.00145 0.01789 D103 0.00573 -0.00001 0.00000 -0.00028 -0.00028 0.00546 D104 -3.12507 -0.00003 0.00000 -0.00125 -0.00125 -3.12632 D105 3.13400 0.00001 0.00000 0.00065 0.00065 3.13465 D106 -0.00453 0.00001 0.00000 0.00068 0.00068 -0.00384 D107 -0.00485 0.00001 0.00000 0.00046 0.00046 -0.00439 D108 3.13981 0.00001 0.00000 0.00049 0.00049 3.14030 D109 -0.00277 -0.00000 0.00000 -0.00008 -0.00008 -0.00285 D110 -3.13949 -0.00001 0.00000 -0.00035 -0.00035 -3.13984 D111 3.12816 0.00002 0.00000 0.00089 0.00089 3.12905 D112 -0.00856 0.00001 0.00000 0.00062 0.00062 -0.00794 D113 0.00101 -0.00001 0.00000 -0.00028 -0.00028 0.00074 D114 -3.13920 0.00000 0.00000 0.00001 0.00001 -3.13919 D115 3.13947 -0.00001 0.00000 -0.00030 -0.00030 3.13917 D116 -0.00074 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D117 -0.00115 0.00001 0.00000 0.00026 0.00026 -0.00089 D118 -3.14076 -0.00000 0.00000 -0.00008 -0.00008 -3.14084 D119 3.13561 0.00001 0.00000 0.00052 0.00052 3.13613 D120 -0.00400 0.00000 0.00000 0.00018 0.00018 -0.00382 D121 0.00202 -0.00000 0.00000 -0.00009 -0.00009 0.00194 D122 -3.14156 0.00001 0.00000 0.00026 0.00026 -3.14130 D123 -3.14093 -0.00001 0.00000 -0.00037 -0.00037 -3.14131 D124 -0.00133 -0.00000 0.00000 -0.00003 -0.00003 -0.00136 Item Value Threshold Converged? Maximum Force 0.001852 0.000002 NO RMS Force 0.000312 0.000001 NO Maximum Displacement 0.146729 0.000006 NO RMS Displacement 0.034209 0.000004 NO Predicted change in Energy=-6.456486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741577 -1.647508 2.609714 2 9 0 -3.571000 -0.850735 1.754474 3 9 0 -6.923484 -0.939191 -1.500440 4 8 0 -0.774526 0.265547 -1.233363 5 7 0 -2.128678 1.988185 0.785155 6 7 0 1.545093 -1.064755 0.252443 7 7 0 -1.910096 2.721598 -0.327183 8 7 0 -3.724449 3.478032 0.769993 9 7 0 8.593831 0.911064 -1.735330 10 6 0 -1.493699 -0.204677 -0.122070 11 6 0 -0.878883 -1.573264 0.286625 12 6 0 -1.337267 0.806982 1.033113 13 6 0 -2.963919 -0.399672 -0.483909 14 6 0 -0.801570 -2.518742 -0.908970 15 6 0 0.479101 -1.405338 0.901100 16 6 0 -3.934955 -0.718711 0.457072 17 6 0 -3.394790 -0.272117 -1.801940 18 6 0 2.642458 -0.968687 1.075812 19 6 0 -5.267949 -0.903960 0.151660 20 6 0 -4.722672 -0.451633 -2.162230 21 6 0 -3.220402 2.443733 1.415241 22 6 0 2.392480 -1.249494 2.391355 23 6 0 -5.637757 -0.764646 -1.174318 24 6 0 3.929938 -0.577124 0.492686 25 6 0 -2.892578 3.603040 -0.288101 26 6 0 5.114373 -0.606015 1.235132 27 6 0 3.977359 -0.159920 -0.841458 28 6 0 6.313975 -0.223597 0.667361 29 6 0 5.172692 0.223503 -1.419183 30 6 0 6.349947 0.195046 -0.666707 31 6 0 7.587980 0.590079 -1.257040 32 1 0 -1.543470 -1.989885 1.045421 33 1 0 -0.287576 1.089508 1.093217 34 1 0 -1.650689 0.388715 1.984272 35 1 0 -0.110733 -2.117162 -1.645692 36 1 0 -1.781503 -2.637158 -1.368531 37 1 0 -0.446207 -3.497332 -0.591253 38 1 0 -0.990324 1.207516 -1.332475 39 1 0 -2.655952 -0.029133 -2.550884 40 1 0 -5.987756 -1.144295 0.918533 41 1 0 -5.051010 -0.351631 -3.185885 42 1 0 -3.597408 1.995217 2.319172 43 1 0 3.072953 -1.238916 3.225179 44 1 0 -3.003838 4.359992 -1.046095 45 1 0 5.103827 -0.938421 2.263746 46 1 0 3.060098 -0.140531 -1.410922 47 1 0 7.225984 -0.249741 1.245972 48 1 0 5.203071 0.547051 -2.449684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468177 0.000000 3 F 8.726296 4.673482 0.000000 4 O 4.552756 4.241877 6.271556 0.000000 5 N 4.978519 3.328564 6.064952 2.979199 0.000000 6 N 2.557726 5.336320 8.648998 3.059077 4.806331 7 N 5.894559 4.455722 6.317592 2.853571 1.350174 8 N 7.042807 4.441956 5.907669 4.799536 2.183199 9 N 9.331859 12.777550 15.629001 9.403977 11.067305 10 C 3.813248 2.872976 5.649954 1.404739 2.456604 11 C 2.833398 3.150258 6.335049 2.387987 3.807156 12 C 3.582148 2.873665 6.377603 2.397236 1.443280 13 C 4.985810 2.362703 4.123417 2.407829 2.830196 14 C 3.939732 4.188786 6.350012 2.803253 4.994364 15 C 1.745537 4.176021 7.796342 2.986531 4.281350 16 C 5.231298 1.353936 3.579354 3.716806 3.270713 17 C 6.201929 3.607482 3.603827 2.734620 3.661292 18 C 2.535153 6.251525 9.906826 4.304812 5.620616 19 C 6.535234 2.334840 2.339118 4.845295 4.315186 20 C 7.352522 4.101975 2.349309 4.118859 4.622617 21 C 5.819132 3.330393 5.801568 4.212114 1.340296 22 C 1.712185 6.010634 10.100967 5.046172 5.788205 23 C 7.469555 3.585626 1.337877 4.971499 4.871473 24 C 3.974063 7.611245 11.040852 5.081469 6.585832 25 C 7.012323 4.946562 6.192724 4.064299 2.084029 26 C 4.700588 8.704328 12.349266 6.444550 7.706760 27 C 4.959212 8.012104 10.948511 4.786963 6.674123 28 C 6.070574 9.964329 13.432861 7.355192 8.728359 29 C 6.274350 9.363666 12.152198 5.950268 7.828360 30 C 6.751574 10.265524 13.347868 7.147320 8.786942 31 C 8.175073 11.647661 14.593852 8.368834 10.026900 32 H 2.790282 2.431316 6.043999 3.297135 4.029298 33 H 3.293960 3.870746 7.407965 2.515751 2.071758 34 H 3.203173 2.297093 6.458244 3.337066 2.055398 35 H 4.365259 5.013822 6.915365 2.507576 5.180250 36 H 4.813707 4.018304 5.416683 3.075381 5.113971 37 H 3.883152 4.719242 7.023234 3.831365 5.900518 38 H 5.166382 4.519462 6.311810 0.971442 2.527776 39 H 6.387027 4.477550 4.488147 2.315699 3.934050 40 H 6.956813 2.574041 2.601746 5.813440 4.972193 41 H 8.295922 5.181378 2.586911 4.741473 5.457464 42 H 5.672799 2.901555 5.853458 4.856020 2.123776 43 H 2.445620 6.815847 11.061196 6.078248 6.589755 44 H 7.967630 5.942771 6.606920 4.665767 3.121674 45 H 4.433026 8.690205 12.602591 6.945094 7.941057 46 H 4.879758 7.382113 10.015877 3.860151 6.023088 47 H 6.772081 10.825647 14.430023 8.391709 9.629661 48 H 7.093555 9.829195 12.254114 6.106582 8.142211 6 7 8 9 10 6 N 0.000000 7 N 5.158562 0.000000 8 N 6.976593 2.251192 0.000000 9 N 7.585500 10.751437 12.829887 0.000000 10 C 3.180291 2.962861 4.397087 10.276466 0.000000 11 C 2.476976 4.459372 5.817773 9.999625 1.555011 12 C 3.524322 2.417497 3.591988 10.310278 1.543494 13 C 4.616897 3.298095 4.145753 11.698961 1.526597 14 C 2.994960 5.387808 6.879204 10.035935 2.540305 15 C 1.293480 4.924281 6.444713 8.841115 2.525946 16 C 5.494774 4.068272 4.213655 12.823154 2.561127 17 C 5.408439 3.652608 4.559291 12.047049 2.537845 18 C 1.375273 6.025973 7.772024 6.845059 4.373377 19 C 6.815684 4.964789 4.686851 14.106877 3.848232 20 C 6.744734 4.620322 5.003664 13.392850 3.827467 21 C 6.030881 2.197761 1.319160 12.322795 3.515524 22 C 2.308059 6.455400 7.899059 7.755920 4.744611 23 C 7.329328 5.173682 5.043948 14.340880 4.312077 24 C 2.446015 6.757200 8.666651 5.378723 5.471058 25 C 6.463236 1.320507 1.351740 11.886076 4.059944 26 C 3.730400 7.928242 9.747850 4.819938 6.757935 27 C 2.816250 6.574934 8.668871 4.822638 5.518332 28 C 4.860240 8.791964 10.699652 3.501160 7.847504 29 C 4.196834 7.589389 9.723352 3.503838 6.804895 30 C 5.051590 8.644482 10.692781 2.586436 7.872686 31 C 6.444649 9.778623 11.849903 1.159107 9.186767 32 H 3.320226 4.921029 5.893271 10.904721 2.133654 33 H 2.950665 2.704409 4.197812 9.322656 2.146292 34 H 3.914694 3.294307 3.913928 10.911392 2.193955 35 H 2.729879 5.328205 7.085243 9.216704 2.809201 36 H 4.020728 5.460514 6.763422 10.971417 2.748356 37 H 3.254925 6.394356 7.826594 10.122508 3.486968 38 H 3.755466 2.036918 4.129292 9.597198 1.926852 39 H 5.155573 3.614923 4.946728 11.318424 2.698293 40 H 7.562660 5.755367 5.148838 14.962960 4.707684 41 H 7.472565 5.242352 5.663484 13.779703 4.697129 42 H 6.330886 3.221467 2.148217 12.893436 3.901896 43 H 3.346916 7.289426 8.630308 7.727170 5.755696 44 H 7.197697 2.097007 2.143668 12.119244 4.895972 45 H 4.089729 8.324888 9.983727 5.620795 7.053923 46 H 2.432327 5.836875 7.992527 5.642100 4.733109 47 H 5.824420 9.735073 11.577342 3.479459 8.826462 48 H 4.824957 7.735038 9.932653 3.484259 7.129488 11 12 13 14 15 11 C 0.000000 12 C 2.536322 0.000000 13 C 2.513646 2.530487 0.000000 14 C 1.526222 3.888328 3.057269 0.000000 15 C 1.499967 2.865481 3.844997 2.481157 0.000000 16 C 3.177875 3.067172 1.389296 3.863196 4.489155 17 C 3.519215 3.665430 1.392525 3.545351 4.857741 18 C 3.658985 4.358100 5.847049 4.266539 2.213888 19 C 4.441856 4.376589 2.442705 4.866313 5.817355 20 C 4.693576 4.822374 2.431598 4.606369 6.111627 21 C 4.784637 2.524118 3.428922 5.989897 5.363396 22 C 3.903400 4.470451 6.138433 4.764986 2.430260 23 C 5.043323 5.083009 2.785548 5.151308 6.491056 24 C 4.915233 5.472775 6.964948 5.302989 3.572256 25 C 5.583852 3.461581 4.008133 6.498770 6.153558 26 C 6.144457 6.607650 8.261749 6.576784 4.715532 27 C 5.182007 5.717881 6.954614 5.329799 4.101875 28 C 7.328285 7.728995 9.350708 7.640908 5.957927 29 C 6.539091 6.980958 8.213862 6.593332 5.483304 30 C 7.502783 7.896652 9.334625 7.652943 6.283795 31 C 8.874161 9.216935 10.626379 8.953796 7.692556 32 H 1.091338 2.804484 2.623986 2.156328 2.110288 33 H 2.844396 1.088708 3.444967 4.158414 2.617051 34 H 2.706852 1.085304 2.904831 4.188694 2.987958 35 H 2.149355 4.151023 3.527064 1.086867 2.709381 36 H 2.164749 4.222243 2.680860 1.088802 3.432046 37 H 2.158684 4.686114 3.993231 1.088515 2.731255 38 H 3.219728 2.424212 2.682945 3.754995 3.738326 39 H 3.686974 3.909354 2.122388 3.511804 4.861964 40 H 5.165647 5.044567 3.415391 5.667928 6.472148 41 H 5.563934 5.738833 3.414517 5.285684 6.956714 42 H 4.925006 2.859036 3.740864 6.213971 5.494782 43 H 4.935980 5.333000 7.134808 5.808706 3.486704 44 H 6.441669 4.441221 4.792916 7.223972 7.011523 45 H 6.332838 6.785910 8.539811 6.887470 4.843852 46 H 4.522164 5.119366 6.100434 4.562929 3.688730 47 H 8.268067 8.630831 10.336784 8.615901 6.853814 48 H 6.998092 7.414409 8.453419 6.915822 6.111912 16 17 18 19 20 16 C 0.000000 17 C 2.365240 0.000000 18 C 6.611179 6.724212 0.000000 19 C 1.380024 2.779299 7.964470 0.000000 20 C 2.748194 1.387554 8.062096 2.419920 0.000000 21 C 3.380788 4.213846 6.792124 4.122636 4.841307 22 C 6.637741 7.213285 1.368208 7.988604 8.485110 23 C 2.358618 2.380630 8.582930 1.383613 1.382508 24 C 7.866248 7.681795 1.466616 9.210008 9.051629 25 C 4.507701 4.190556 7.307365 5.113592 4.827212 26 C 9.083415 9.041081 2.503453 10.442954 10.408331 27 C 8.037608 7.435300 2.472244 9.328214 8.804548 28 C 10.263037 10.017979 3.768558 11.613345 11.395883 29 C 9.346515 8.590337 3.748120 10.618178 9.946162 30 C 10.386388 9.821756 4.258653 11.698421 11.191857 31 C 11.723018 11.030029 5.685960 13.018890 12.387764 32 H 2.771505 3.805992 4.308800 3.981179 4.771013 33 H 4.120402 4.459903 3.580722 5.446518 5.713416 34 H 2.962533 4.220662 4.593360 4.256059 5.228455 35 H 4.582789 3.770097 4.038024 5.594569 4.930595 36 H 3.413301 2.895506 5.322598 4.179744 3.749260 37 H 4.581602 4.534525 4.325853 5.525096 5.480182 38 H 3.947617 2.862021 4.871635 4.995904 4.167935 39 H 3.340534 1.079741 6.489133 3.858963 2.144968 40 H 2.146639 3.858127 8.633434 1.078878 3.401664 41 H 3.827723 2.159790 8.816591 3.389887 1.079665 42 H 3.308589 4.708017 7.019017 3.986732 5.228409 43 H 7.552735 8.248535 2.208648 8.895468 9.508720 44 H 5.377706 4.709625 8.048476 5.854058 5.229903 45 H 9.220190 9.444588 2.733210 10.584697 10.788248 46 H 7.263227 6.468059 2.654075 8.507694 7.825136 47 H 11.198610 11.049484 4.642687 12.558816 12.426865 48 H 9.672379 8.661052 4.613386 10.886445 9.979999 21 22 23 24 25 21 C 0.000000 22 C 6.789489 0.000000 23 C 4.779447 8.799648 0.000000 24 C 7.816908 2.533930 9.713643 0.000000 25 C 2.086345 7.658878 5.234316 8.039287 0.000000 26 C 8.877042 3.026486 11.019933 1.398194 9.173203 27 C 7.979941 3.761661 9.639862 1.398660 7.852522 28 C 9.928661 4.404855 12.104892 2.416428 10.015821 29 C 9.132765 4.941609 10.858278 2.416751 8.817550 30 C 10.049014 5.205765 12.036766 2.792290 9.858095 31 C 11.287083 6.609693 13.295197 4.219618 10.948008 32 H 4.754559 4.225094 4.815770 5.679754 5.905860 33 H 3.246397 3.786659 6.099512 4.574464 3.874522 34 H 2.647809 4.381399 5.215711 5.856712 4.127693 35 H 6.311981 4.828734 5.709596 4.824044 6.504031 36 H 5.969529 5.786579 4.291237 6.350467 6.429766 37 H 6.856999 4.691149 5.895738 5.371517 7.516110 38 H 3.748523 5.598855 5.051046 5.543027 3.232309 39 H 4.707846 7.169496 3.365572 7.275821 4.285891 40 H 4.558389 8.509326 2.155610 9.943022 5.794245 41 H 5.686435 9.344373 2.135709 9.707738 5.356809 42 H 1.077216 6.812644 4.897381 8.161736 3.143208 43 H 7.512928 1.076298 9.770209 2.939202 8.448387 44 H 3.126839 8.508974 5.763322 8.649868 1.076991 45 H 9.025060 2.732115 11.279721 2.155273 9.543546 46 H 7.355971 4.016569 8.723428 2.137981 7.121054 47 H 10.789367 5.066968 13.099571 3.396842 10.935383 48 H 9.459913 5.879001 10.994120 3.397378 8.919140 26 27 28 29 30 26 C 0.000000 27 C 2.409156 0.000000 28 C 1.381178 2.782151 0.000000 29 C 2.781527 1.381883 2.419936 0.000000 30 C 2.405272 2.405352 1.398675 1.397484 0.000000 31 C 3.709487 3.711037 2.447136 2.448323 1.427329 32 H 6.802790 6.114624 8.062390 7.488670 8.367278 33 H 5.663567 4.847030 6.744336 6.072614 6.924890 34 H 6.878718 6.321445 8.095990 7.626882 8.430622 35 H 6.155035 4.603269 7.086090 5.783131 6.931458 36 H 7.645765 6.291185 8.689470 7.519759 8.639122 37 H 6.528052 5.546968 7.615872 6.789853 7.734796 38 H 6.866501 5.175795 7.707154 6.241680 7.439619 39 H 8.662833 6.851281 9.531763 7.914053 9.203619 40 H 11.119679 10.167108 12.338694 11.484398 12.511025 41 H 11.088062 9.329766 12.001116 10.391155 11.688753 42 H 9.156238 8.485947 10.290147 9.696851 10.540682 43 H 2.920316 4.303454 4.251768 5.302610 5.285993 44 H 9.786244 8.319170 10.524583 9.170898 10.246170 45 H 1.081041 3.393712 2.126941 3.862483 3.380106 46 H 3.382060 1.079830 3.861848 2.143744 3.389628 47 H 2.141483 3.862512 1.080387 3.397502 2.150260 48 H 3.862033 2.142095 3.397642 1.080527 2.149009 31 32 33 34 35 31 C 0.000000 32 H 9.764267 0.000000 33 H 8.233925 3.325990 0.000000 34 H 9.792837 2.559428 1.772898 0.000000 35 H 8.170092 3.051396 4.220855 4.671993 0.000000 36 H 9.910334 2.510536 4.709571 4.518220 1.771634 37 H 9.038715 2.480944 4.888937 4.815129 1.768970 38 H 8.600827 4.022901 2.528194 3.479559 3.453298 39 H 10.343868 4.244476 4.487765 4.663989 3.414290 40 H 13.857915 4.525794 6.124741 4.721872 6.485454 41 H 12.819959 5.735038 6.563376 6.232240 5.467689 42 H 11.826945 4.660701 3.643936 2.546119 6.692436 43 H 6.619742 5.160102 4.610854 5.147992 5.884943 44 H 11.244703 6.843102 4.759286 5.175440 7.119205 45 H 4.572008 6.839330 5.877912 6.889331 6.623048 46 H 4.589029 5.535934 4.357824 5.830863 3.743843 47 H 2.664846 8.942686 7.633512 8.930176 8.104098 48 H 2.666842 8.010469 6.556951 8.164500 5.998412 36 37 38 39 40 36 H 0.000000 37 H 1.768354 0.000000 38 H 3.925403 4.793858 0.000000 39 H 2.994063 4.555385 2.405855 0.000000 40 H 5.015164 6.206851 5.964258 4.937748 0.000000 41 H 4.383615 6.150753 4.728132 2.498706 4.283929 42 H 6.193187 6.969127 4.555424 5.357404 4.187134 43 H 6.828104 5.661280 6.577801 8.224770 9.350188 44 H 7.110427 8.275620 3.751580 4.652938 6.562065 45 H 7.967867 6.745511 7.394358 9.177234 11.174757 46 H 5.447573 4.922819 4.269580 5.829679 9.396679 47 H 9.678337 8.531399 8.733826 10.588553 13.248033 48 H 7.751926 7.192020 6.327916 7.880766 11.808478 41 42 43 44 45 41 H 0.000000 42 H 6.158434 0.000000 43 H 10.386905 7.468211 0.000000 44 H 5.564980 4.155661 9.301555 0.000000 45 H 11.539649 9.182635 2.266958 10.235353 0.000000 46 H 8.305729 7.924482 4.764457 7.560366 4.279794 47 H 13.052828 11.105738 4.705677 11.452182 2.452284 48 H 10.319681 10.113734 6.319110 9.157616 4.942964 46 47 48 46 H 0.000000 47 H 4.942228 0.000000 48 H 2.478735 4.287765 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865239 0.0628888 0.0607079 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.0411512274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.0013232771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.004158 -0.002951 -0.005108 Rot= 1.000000 0.000394 0.000086 -0.000227 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3474 800. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1521 400. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55051338 A.U. after 10 cycles NFock= 10 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 -0.000005288 0.000008115 -0.000178575 2 9 0.000124746 0.000137735 -0.000284677 3 9 -0.000417111 -0.000067751 -0.000097530 4 8 0.000339137 -0.000303644 0.000162938 5 7 -0.000046401 0.000611214 -0.000324390 6 7 0.000405306 0.000148465 -0.000229907 7 7 0.000288057 -0.000408130 -0.000353082 8 7 -0.000673847 0.000612734 0.000223129 9 7 0.000057380 0.000016243 -0.000032649 10 6 -0.000162365 -0.000363702 0.000166198 11 6 -0.000121002 0.000287070 -0.000102494 12 6 0.000304399 -0.000300842 -0.000285277 13 6 -0.000082542 0.000134024 -0.000129441 14 6 0.000075683 0.000153389 0.000098768 15 6 -0.000159244 0.000171285 0.000306751 16 6 0.000230858 -0.000041672 0.000410180 17 6 0.000143882 0.000250648 0.000268786 18 6 -0.000165110 -0.000153779 -0.000241396 19 6 -0.000270760 -0.000040637 -0.000115896 20 6 -0.000328499 -0.000015807 -0.000033511 21 6 0.000279485 -0.000137370 -0.000731376 22 6 -0.000105706 0.000023357 0.000121289 23 6 0.000686274 0.000134503 0.000181030 24 6 -0.000164698 0.000046574 -0.000171818 25 6 0.000030284 -0.000715239 0.000936167 26 6 -0.000066972 -0.000016744 0.000026830 27 6 -0.000084425 -0.000180695 0.000447469 28 6 0.000147438 0.000068689 -0.000146128 29 6 0.000172771 0.000077930 -0.000146175 30 6 -0.000082316 -0.000054645 0.000145006 31 6 -0.000005789 0.000000897 -0.000008214 32 1 -0.000029245 0.000059864 -0.000121802 33 1 -0.000009613 0.000001199 0.000037851 34 1 -0.000219896 -0.000124402 0.000202678 35 1 0.000042210 0.000018566 -0.000151341 36 1 0.000066988 -0.000006315 0.000032450 37 1 0.000069897 -0.000001099 -0.000026193 38 1 0.000035382 0.000038774 0.000189529 39 1 -0.000145690 -0.000173012 -0.000106254 40 1 0.000037707 -0.000015740 -0.000008499 41 1 0.000064853 0.000004425 0.000028509 42 1 -0.000077842 0.000154829 -0.000010517 43 1 -0.000088904 0.000012694 0.000014329 44 1 -0.000012878 -0.000058462 0.000086692 45 1 0.000010973 0.000020976 -0.000040260 46 1 -0.000040433 0.000010426 -0.000050587 47 1 -0.000031963 -0.000003821 -0.000017784 48 1 -0.000015171 -0.000021113 0.000059190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936167 RMS 0.000226108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986461 RMS 0.000187990 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.55D-05 DEPred=-6.46D-05 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2901D-01 Trust test= 5.50D-01 RLast= 1.10D-01 DXMaxT set to 3.29D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00279 0.00410 0.00436 0.00784 Eigenvalues --- 0.01131 0.01207 0.01295 0.01457 0.01652 Eigenvalues --- 0.01720 0.01720 0.01738 0.01788 0.01842 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 0.02261 0.02282 0.02286 0.02292 Eigenvalues --- 0.02313 0.02318 0.02330 0.02338 0.02411 Eigenvalues --- 0.02516 0.02567 0.02596 0.03911 0.04445 Eigenvalues --- 0.04794 0.04923 0.05462 0.05667 0.05771 Eigenvalues --- 0.05835 0.06404 0.07050 0.09198 0.12611 Eigenvalues --- 0.14890 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 0.16044 0.16720 Eigenvalues --- 0.16781 0.17414 0.18083 0.21522 0.22016 Eigenvalues --- 0.22374 0.22445 0.23210 0.23626 0.23726 Eigenvalues --- 0.23869 0.24075 0.24532 0.24633 0.24770 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26727 0.28051 0.29689 0.29778 Eigenvalues --- 0.30176 0.30692 0.32754 0.33451 0.34565 Eigenvalues --- 0.34936 0.34947 0.34973 0.35184 0.35507 Eigenvalues --- 0.35818 0.35925 0.35938 0.35994 0.36016 Eigenvalues --- 0.36052 0.36145 0.36240 0.36327 0.36424 Eigenvalues --- 0.36504 0.39107 0.41314 0.42138 0.42877 Eigenvalues --- 0.43402 0.43726 0.45094 0.45997 0.46251 Eigenvalues --- 0.47311 0.47378 0.47680 0.47980 0.48106 Eigenvalues --- 0.48342 0.48818 0.48888 0.49750 0.52263 Eigenvalues --- 0.53074 0.53712 0.55672 0.56885 0.59634 Eigenvalues --- 0.61795 0.65890 1.28424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.02704105D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58717 0.41283 Iteration 1 RMS(Cart)= 0.02611431 RMS(Int)= 0.00008752 Iteration 2 RMS(Cart)= 0.00021878 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29859 -0.00022 0.00056 -0.00144 -0.00088 3.29771 R2 3.23556 -0.00017 0.00059 -0.00134 -0.00075 3.23481 R3 2.55857 -0.00025 0.00052 -0.00120 -0.00068 2.55789 R4 2.52822 0.00043 -0.00094 0.00209 0.00116 2.52938 R5 2.65457 -0.00017 -0.00109 0.00156 0.00046 2.65503 R6 1.83576 0.00001 0.00004 -0.00005 -0.00001 1.83575 R7 2.55146 -0.00052 -0.00057 0.00029 -0.00028 2.55118 R8 2.72740 0.00020 -0.00036 0.00097 0.00061 2.72801 R9 2.53279 0.00005 0.00087 -0.00139 -0.00052 2.53227 R10 2.44432 0.00022 -0.00073 0.00145 0.00072 2.44504 R11 2.59889 -0.00025 -0.00066 0.00075 0.00009 2.59898 R12 2.49540 0.00016 0.00029 -0.00030 -0.00001 2.49538 R13 2.49285 -0.00019 -0.00127 0.00190 0.00064 2.49349 R14 2.55442 -0.00016 -0.00065 0.00086 0.00022 2.55464 R15 2.19039 0.00007 -0.00020 0.00038 0.00017 2.19057 R16 2.93855 -0.00075 -0.00045 -0.00118 -0.00163 2.93691 R17 2.91678 -0.00043 -0.00044 -0.00033 -0.00078 2.91600 R18 2.88485 -0.00011 -0.00008 -0.00013 -0.00020 2.88465 R19 2.88414 -0.00006 -0.00019 0.00017 -0.00001 2.88413 R20 2.83453 -0.00024 -0.00042 0.00018 -0.00024 2.83429 R21 2.06233 -0.00009 0.00037 -0.00081 -0.00043 2.06190 R22 2.05736 -0.00001 0.00013 -0.00023 -0.00010 2.05726 R23 2.05093 0.00029 0.00025 0.00016 0.00041 2.05134 R24 2.62539 -0.00015 -0.00016 0.00003 -0.00012 2.62526 R25 2.63149 -0.00008 -0.00029 0.00035 0.00007 2.63156 R26 2.05388 0.00013 0.00001 0.00025 0.00026 2.05414 R27 2.05754 -0.00007 0.00006 -0.00025 -0.00019 2.05735 R28 2.05699 0.00002 0.00009 -0.00011 -0.00002 2.05697 R29 2.60787 0.00008 -0.00005 0.00019 0.00014 2.60801 R30 2.62210 0.00015 -0.00010 0.00039 0.00029 2.62239 R31 2.04041 -0.00007 0.00008 -0.00026 -0.00018 2.04023 R32 2.58554 0.00015 0.00007 0.00007 0.00015 2.58568 R33 2.77150 -0.00013 -0.00017 0.00003 -0.00014 2.77136 R34 2.61465 -0.00013 -0.00003 -0.00014 -0.00017 2.61448 R35 2.03878 -0.00003 -0.00008 0.00009 0.00000 2.03879 R36 2.61256 -0.00008 -0.00004 -0.00004 -0.00009 2.61248 R37 2.04027 -0.00005 -0.00006 0.00000 -0.00005 2.04022 R38 2.03564 -0.00005 0.00004 -0.00016 -0.00012 2.03552 R39 2.03391 -0.00004 -0.00013 0.00014 0.00000 2.03391 R40 2.64220 0.00003 -0.00048 0.00084 0.00037 2.64257 R41 2.64308 -0.00031 -0.00061 0.00054 -0.00008 2.64301 R42 2.03522 -0.00010 -0.00014 0.00005 -0.00009 2.03512 R43 2.61005 0.00013 0.00009 0.00005 0.00014 2.61019 R44 2.04287 -0.00004 0.00024 -0.00049 -0.00025 2.04262 R45 2.61138 0.00016 0.00018 -0.00008 0.00010 2.61148 R46 2.04058 0.00006 0.00026 -0.00032 -0.00006 2.04053 R47 2.64311 -0.00013 -0.00046 0.00057 0.00011 2.64323 R48 2.04163 -0.00004 0.00005 -0.00016 -0.00011 2.04153 R49 2.64086 -0.00005 -0.00030 0.00043 0.00013 2.64099 R50 2.04190 -0.00006 0.00003 -0.00017 -0.00014 2.04176 R51 2.69726 0.00007 0.00045 -0.00064 -0.00019 2.69707 A1 1.55870 -0.00006 -0.00068 0.00095 0.00027 1.55897 A2 1.86666 -0.00023 -0.00034 -0.00046 -0.00080 1.86587 A3 2.09131 0.00002 -0.00038 0.00061 0.00023 2.09154 A4 1.91191 0.00010 -0.00035 0.00068 0.00034 1.91225 A5 2.27058 -0.00013 0.00055 -0.00138 -0.00084 2.26974 A6 1.95600 -0.00023 0.00027 -0.00109 -0.00081 1.95519 A7 1.79031 -0.00054 -0.00114 0.00029 -0.00085 1.78946 A8 1.79286 -0.00081 -0.00146 -0.00000 -0.00146 1.79140 A9 1.87561 -0.00039 -0.00109 0.00057 -0.00053 1.87508 A10 1.89736 0.00006 -0.00051 0.00055 0.00005 1.89741 A11 1.92656 0.00046 0.00081 0.00223 0.00304 1.92959 A12 1.91780 0.00020 0.00033 -0.00094 -0.00061 1.91719 A13 1.90779 0.00029 0.00040 0.00083 0.00123 1.90902 A14 1.93769 -0.00061 0.00002 -0.00313 -0.00311 1.93458 A15 1.93838 0.00015 -0.00081 0.00180 0.00099 1.93937 A16 1.94667 -0.00017 -0.00102 0.00048 -0.00054 1.94613 A17 1.85246 -0.00005 0.00048 -0.00104 -0.00056 1.85190 A18 1.92240 -0.00003 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1.98644 A37 2.11952 -0.00026 0.00018 -0.00103 -0.00085 2.11866 A38 2.17750 0.00007 -0.00054 0.00109 0.00056 2.17805 A39 2.07549 -0.00031 0.00011 -0.00105 -0.00094 2.07455 A40 2.04725 0.00025 -0.00009 0.00085 0.00076 2.04801 A41 2.16043 0.00006 -0.00002 0.00020 0.00018 2.16060 A42 2.12943 -0.00012 -0.00004 -0.00030 -0.00034 2.12909 A43 2.05490 0.00025 -0.00091 0.00252 0.00161 2.05651 A44 2.09885 -0.00012 0.00095 -0.00223 -0.00128 2.09758 A45 1.99932 0.00009 -0.00022 0.00061 0.00039 1.99971 A46 2.07268 -0.00017 -0.00105 0.00127 0.00022 2.07289 A47 2.21115 0.00008 0.00126 -0.00187 -0.00061 2.21054 A48 2.04513 -0.00012 0.00034 -0.00095 -0.00061 2.04452 A49 2.11419 0.00004 0.00013 -0.00013 0.00000 2.11419 A50 2.12387 0.00008 -0.00047 0.00108 0.00060 2.12447 A51 2.06824 0.00000 0.00041 -0.00065 -0.00024 2.06801 A52 2.12379 -0.00006 0.00032 -0.00079 -0.00047 2.12332 A53 2.09115 0.00005 -0.00073 0.00144 0.00071 2.09186 A54 1.92600 0.00045 0.00113 -0.00052 0.00061 1.92661 A55 2.13891 -0.00006 -0.00027 0.00050 0.00023 2.13914 A56 2.21828 -0.00039 -0.00086 0.00002 -0.00084 2.21744 A57 1.92463 0.00001 0.00029 -0.00047 -0.00018 1.92445 A58 2.10958 -0.00008 0.00013 -0.00054 -0.00041 2.10917 A59 2.24896 0.00007 -0.00042 0.00102 0.00060 2.24956 A60 2.06841 -0.00006 0.00024 -0.00058 -0.00035 2.06806 A61 2.08455 -0.00004 0.00038 -0.00075 -0.00037 2.08418 A62 2.13022 0.00010 -0.00062 0.00133 0.00072 2.13094 A63 2.12587 0.00017 0.00111 -0.00137 -0.00026 2.12561 A64 2.08135 -0.00013 -0.00100 0.00132 0.00032 2.08168 A65 2.07596 -0.00004 -0.00011 0.00005 -0.00006 2.07590 A66 2.00348 0.00081 0.00178 -0.00049 0.00129 2.00477 A67 2.12372 -0.00038 -0.00069 0.00003 -0.00066 2.12306 A68 2.15596 -0.00043 -0.00109 0.00047 -0.00063 2.15533 A69 2.10801 0.00002 0.00011 -0.00012 -0.00001 2.10801 A70 2.09826 0.00000 -0.00035 0.00060 0.00025 2.09851 A71 2.07688 -0.00002 0.00023 -0.00048 -0.00024 2.07663 A72 2.10700 0.00007 -0.00037 0.00079 0.00042 2.10743 A73 2.07099 -0.00001 -0.00100 0.00168 0.00068 2.07167 A74 2.10519 -0.00006 0.00136 -0.00247 -0.00110 2.10408 A75 2.09128 -0.00001 0.00050 -0.00085 -0.00035 2.09093 A76 2.10171 0.00000 0.00057 -0.00096 -0.00039 2.10131 A77 2.09019 0.00001 -0.00107 0.00181 0.00074 2.09093 A78 2.09200 -0.00001 0.00093 -0.00160 -0.00067 2.09134 A79 2.10147 -0.00001 0.00015 -0.00028 -0.00014 2.10133 A80 2.08971 0.00002 -0.00108 0.00188 0.00081 2.09051 A81 2.09210 -0.00002 -0.00106 0.00172 0.00066 2.09276 A82 2.09397 0.00003 0.00035 -0.00050 -0.00015 2.09383 A83 2.09711 -0.00001 0.00071 -0.00123 -0.00052 2.09660 A84 3.14061 0.00001 -0.00010 0.00054 0.00044 3.14105 A85 3.14114 0.00001 0.00002 0.00046 0.00048 3.14161 D1 0.00436 0.00003 0.00034 0.00088 0.00122 0.00558 D2 -3.12629 -0.00000 0.00232 -0.00398 -0.00166 -3.12795 D3 -0.00313 -0.00006 -0.00063 -0.00133 -0.00195 -0.00508 D4 3.13285 -0.00001 -0.00055 0.00026 -0.00028 3.13256 D5 -2.87638 0.00020 0.00616 -0.00511 0.00105 -2.87533 D6 -0.80154 0.00025 0.00566 -0.00560 0.00006 -0.80149 D7 1.32771 -0.00018 0.00587 -0.00772 -0.00185 1.32586 D8 3.02396 0.00002 0.00000 0.00066 0.00066 3.02462 D9 0.01470 0.00010 0.00120 0.00140 0.00260 0.01730 D10 -1.02809 0.00004 0.00202 -0.00015 0.00187 -1.02622 D11 1.04229 0.00004 0.00107 0.00197 0.00303 1.04532 D12 3.11182 0.00015 0.00209 0.00126 0.00335 3.11517 D13 1.95023 -0.00004 0.00044 -0.00084 -0.00040 1.94983 D14 -2.26258 -0.00004 -0.00051 0.00128 0.00077 -2.26181 D15 -0.19305 0.00007 0.00052 0.00057 0.00109 -0.19196 D16 -0.02102 -0.00013 -0.00134 -0.00166 -0.00300 -0.02402 D17 3.11939 -0.00002 -0.00153 0.00170 0.00017 3.11956 D18 -3.01241 -0.00005 0.00012 -0.00104 -0.00092 -3.01333 D19 0.12800 0.00006 -0.00007 0.00232 0.00225 0.13026 D20 -0.00429 0.00001 0.00006 -0.00016 -0.00010 -0.00439 D21 3.12595 0.00004 -0.00200 0.00487 0.00287 3.12882 D22 0.00181 -0.00007 -0.00057 -0.00092 -0.00148 0.00033 D23 -3.13079 -0.00005 0.00031 -0.00172 -0.00140 -3.13219 D24 -0.00408 -0.00006 -0.00075 -0.00071 -0.00146 -0.00554 D25 3.13139 -0.00003 -0.00062 0.00002 -0.00060 3.13079 D26 0.01711 0.00008 0.00080 0.00112 0.00192 0.01904 D27 -3.12324 -0.00004 0.00100 -0.00242 -0.00143 -3.12466 D28 -0.00799 -0.00001 -0.00001 -0.00023 -0.00024 -0.00823 D29 3.13985 -0.00004 -0.00015 -0.00098 -0.00112 3.13873 D30 -0.91029 -0.00003 0.01240 0.00560 0.01801 -0.89229 D31 1.24135 -0.00008 0.01028 0.00821 0.01849 1.25983 D32 -2.99275 -0.00015 0.01064 0.00689 0.01753 -2.97521 D33 -2.97195 0.00001 0.01346 0.00512 0.01859 -2.95336 D34 -0.82031 -0.00004 0.01134 0.00773 0.01907 -0.80124 D35 1.22878 -0.00010 0.01170 0.00641 0.01811 1.24690 D36 1.18079 0.00046 0.01296 0.00907 0.02204 1.20283 D37 -2.95076 0.00041 0.01084 0.01168 0.02252 -2.92824 D38 -0.90167 0.00034 0.01120 0.01036 0.02156 -0.88010 D39 1.29412 0.00025 0.00310 -0.00010 0.00301 1.29712 D40 -0.78691 0.00022 0.00294 -0.00041 0.00254 -0.78437 D41 -2.88747 0.00011 0.00324 -0.00222 0.00102 -2.88645 D42 -2.94092 -0.00007 0.00168 0.00038 0.00205 -2.93887 D43 1.26124 -0.00010 0.00152 0.00007 0.00159 1.26282 D44 -0.83932 -0.00021 0.00182 -0.00175 0.00007 -0.83925 D45 -0.82835 0.00002 0.00241 -0.00125 0.00116 -0.82719 D46 -2.90938 -0.00001 0.00226 -0.00156 0.00070 -2.90868 D47 1.27325 -0.00012 0.00256 -0.00338 -0.00082 1.27243 D48 -3.01775 0.00007 0.00927 -0.00792 0.00135 -3.01640 D49 0.13255 -0.00000 0.00937 -0.01127 -0.00190 0.13065 D50 1.20600 0.00009 0.00988 -0.01044 -0.00057 1.20543 D51 -1.92689 0.00002 0.00998 -0.01379 -0.00382 -1.93071 D52 -0.91245 0.00004 0.00919 -0.00780 0.00138 -0.91107 D53 2.23785 -0.00002 0.00928 -0.01115 -0.00187 2.23598 D54 1.13387 -0.00010 -0.00196 -0.00193 -0.00389 1.12999 D55 -0.96441 -0.00009 -0.00158 -0.00249 -0.00407 -0.96848 D56 -3.06084 -0.00010 -0.00232 -0.00134 -0.00366 -3.06450 D57 -1.03163 0.00004 0.00036 -0.00433 -0.00397 -1.03561 D58 -3.12992 0.00005 0.00073 -0.00489 -0.00416 -3.13408 D59 1.05684 0.00004 -0.00000 -0.00374 -0.00375 1.05309 D60 -3.10573 -0.00003 -0.00087 -0.00297 -0.00384 -3.10957 D61 1.07917 -0.00002 -0.00050 -0.00353 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0.00019 3.13948 D98 -0.00135 -0.00000 -0.00019 0.00032 0.00013 -0.00121 D99 -0.00097 -0.00001 0.00026 -0.00068 -0.00043 -0.00140 D100 3.14157 -0.00002 -0.00011 -0.00037 -0.00049 3.14109 D101 -3.13352 -0.00003 0.00020 -0.00138 -0.00118 -3.13470 D102 0.01789 -0.00002 0.00060 -0.00185 -0.00125 0.01664 D103 0.00546 -0.00000 0.00011 -0.00025 -0.00013 0.00532 D104 -3.12632 0.00000 0.00052 -0.00072 -0.00020 -3.12652 D105 3.13465 0.00003 -0.00027 0.00147 0.00121 3.13585 D106 -0.00384 0.00002 -0.00028 0.00118 0.00090 -0.00294 D107 -0.00439 0.00000 -0.00019 0.00037 0.00018 -0.00421 D108 3.14030 -0.00001 -0.00020 0.00008 -0.00012 3.14018 D109 -0.00285 -0.00000 0.00003 -0.00008 -0.00005 -0.00290 D110 -3.13984 0.00001 0.00014 -0.00003 0.00012 -3.13972 D111 3.12905 -0.00001 -0.00037 0.00038 0.00002 3.12907 D112 -0.00794 0.00000 -0.00026 0.00044 0.00018 -0.00776 D113 0.00074 0.00000 0.00011 -0.00016 -0.00005 0.00069 D114 -3.13919 -0.00001 -0.00001 -0.00024 -0.00025 -3.13944 D115 3.13917 0.00001 0.00012 0.00014 0.00027 3.13944 D116 -0.00076 0.00000 0.00001 0.00006 0.00007 -0.00069 D117 -0.00089 0.00000 -0.00011 0.00030 0.00019 -0.00070 D118 -3.14084 0.00001 0.00003 0.00037 0.00040 -3.14043 D119 3.13613 -0.00000 -0.00021 0.00024 0.00002 3.13615 D120 -0.00382 0.00001 -0.00007 0.00031 0.00023 -0.00358 D121 0.00194 -0.00000 0.00004 -0.00018 -0.00014 0.00180 D122 -3.14130 -0.00001 -0.00011 -0.00025 -0.00036 3.14153 D123 -3.14131 0.00000 0.00015 -0.00010 0.00006 -3.14125 D124 -0.00136 -0.00000 0.00001 -0.00017 -0.00016 -0.00152 Item Value Threshold Converged? Maximum Force 0.000986 0.000002 NO RMS Force 0.000188 0.000001 NO Maximum Displacement 0.126306 0.000006 NO RMS Displacement 0.026130 0.000004 NO Predicted change in Energy=-2.524098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.728338 -1.645466 2.591549 2 9 0 -3.538665 -0.847030 1.762109 3 9 0 -6.948436 -0.929140 -1.433602 4 8 0 -0.786979 0.261396 -1.264486 5 7 0 -2.123061 1.983938 0.766441 6 7 0 1.548106 -1.061216 0.240090 7 7 0 -1.921023 2.714783 -0.350527 8 7 0 -3.723151 3.469974 0.769511 9 7 0 8.614235 0.902988 -1.696236 10 6 0 -1.494904 -0.207461 -0.145114 11 6 0 -0.875604 -1.574591 0.258368 12 6 0 -1.325802 0.804789 1.007215 13 6 0 -2.970192 -0.400640 -0.486251 14 6 0 -0.786298 -2.513391 -0.941635 15 6 0 0.477678 -1.402624 0.881729 16 6 0 -3.925589 -0.716357 0.471610 17 6 0 -3.423309 -0.271706 -1.796703 18 6 0 2.639335 -0.965184 1.071659 19 6 0 -5.264294 -0.898207 0.189708 20 6 0 -4.757945 -0.447531 -2.133708 21 6 0 -3.208366 2.436843 1.408816 22 6 0 2.379809 -1.244883 2.385668 23 6 0 -5.656193 -0.757927 -1.129713 24 6 0 3.931432 -0.574664 0.498311 25 6 0 -2.904676 3.594281 -0.299207 26 6 0 5.109759 -0.602142 1.250828 27 6 0 3.990340 -0.161201 -0.836497 28 6 0 6.314375 -0.222093 0.691974 29 6 0 5.190537 0.219855 -1.405775 30 6 0 6.361301 0.192546 -0.643067 31 6 0 7.604339 0.584653 -1.224520 32 1 0 -1.542108 -1.998444 1.011125 33 1 0 -0.276203 1.089666 1.055741 34 1 0 -1.628643 0.387073 1.962282 35 1 0 -0.096525 -2.103412 -1.674924 36 1 0 -1.763613 -2.637827 -1.404931 37 1 0 -0.423999 -3.490522 -0.627321 38 1 0 -1.003602 1.203387 -1.361509 39 1 0 -2.697841 -0.032262 -2.559589 40 1 0 -5.971152 -1.136404 0.969191 41 1 0 -5.103295 -0.347104 -3.151678 42 1 0 -3.572287 1.989646 2.318670 43 1 0 3.053730 -1.233744 3.224791 44 1 0 -3.027429 4.349496 -1.057088 45 1 0 5.090652 -0.931418 2.280185 46 1 0 3.078343 -0.142739 -1.414327 47 1 0 7.221246 -0.247366 1.278538 48 1 0 5.229228 0.540197 -2.436919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419591 0.000000 3 F 8.697575 4.673954 0.000000 4 O 4.560845 4.238002 6.277700 0.000000 5 N 4.963271 3.318083 6.050657 2.979417 0.000000 6 N 2.557875 5.313912 8.660826 3.076633 4.798695 7 N 5.889541 4.445955 6.302865 2.853154 1.350027 8 N 7.021630 4.433487 5.882888 4.801377 2.183713 9 N 9.330974 12.756006 15.672344 9.432967 11.068999 10 C 3.807884 2.867666 5.649958 1.404983 2.455146 11 C 2.832204 3.143640 6.337085 2.387004 3.804919 12 C 3.568382 2.862715 6.370094 2.397129 1.443602 13 C 4.970067 2.361683 4.123495 2.410469 2.823664 14 C 3.940914 4.202680 6.381522 2.793506 4.993038 15 C 1.745074 4.149068 7.793081 2.995757 4.271527 16 C 5.197732 1.353578 3.579484 3.717648 3.260005 17 C 6.195170 3.606861 3.604244 2.741840 3.653530 18 C 2.534711 6.217586 9.909742 4.324547 5.609893 19 C 6.499143 2.335135 2.339322 4.848269 4.301945 20 C 7.339100 4.101662 2.349542 4.126341 4.611455 21 C 5.793249 3.319298 5.779040 4.212153 1.340021 22 C 1.711786 5.964516 10.084774 5.061724 5.772609 23 C 7.442966 3.585317 1.338489 4.976588 4.857597 24 C 3.973421 7.581143 11.055743 5.105864 6.578390 25 C 7.000728 4.937226 6.172534 4.065037 2.083202 26 C 4.699246 8.666985 12.357716 6.468695 7.696500 27 C 4.959355 7.994313 10.981944 4.815033 6.674182 28 C 6.069447 9.930666 13.450655 7.381783 8.721378 29 C 6.274491 9.347337 12.193261 5.979330 7.830659 30 C 6.750652 10.240846 13.380292 7.175570 8.785226 31 C 8.174057 11.624811 14.632790 8.397638 10.027175 32 H 2.788773 2.424040 6.028970 3.294768 4.031965 33 H 3.293745 3.859198 7.402101 2.516023 2.072270 34 H 3.175303 2.282820 6.447065 3.337098 2.055350 35 H 4.369543 5.023945 6.955992 2.497500 5.174315 36 H 4.813154 4.048198 5.459195 3.062521 5.119060 37 H 3.885001 4.732713 7.055426 3.822907 5.899075 38 H 5.171290 4.515279 6.316163 0.971435 2.527968 39 H 6.393383 4.477488 4.487737 2.326998 3.931655 40 H 6.911899 2.574772 2.602202 5.815394 4.958372 41 H 8.287240 5.181052 2.587488 4.749984 5.446762 42 H 5.637719 2.890955 5.830715 4.856314 2.123606 43 H 2.444987 6.763776 11.037968 6.094268 6.572376 44 H 7.959768 5.934064 6.586353 4.666390 3.120738 45 H 4.431320 8.645268 12.598883 6.966639 7.926436 46 H 4.881368 7.373640 10.057588 3.889279 6.027695 47 H 6.770269 10.787453 14.443005 8.417689 9.620657 48 H 7.093703 9.819989 12.306953 6.135722 8.148745 6 7 8 9 10 6 N 0.000000 7 N 5.161575 0.000000 8 N 6.971235 2.252213 0.000000 9 N 7.585357 10.774284 12.840577 0.000000 10 C 3.183895 2.960284 4.396038 10.287553 0.000000 11 C 2.477551 4.456723 5.815275 10.000796 1.554148 12 C 3.511381 2.417815 3.592631 10.301583 1.543083 13 C 4.623737 3.290142 4.138301 11.720173 1.526489 14 C 2.992446 5.382455 6.881409 10.030508 2.540450 15 C 1.293861 4.921917 6.434421 8.841115 2.524659 16 C 5.489432 4.057946 4.201797 12.828446 2.558820 17 C 5.430176 3.642445 4.547035 12.095142 2.539807 18 C 1.375322 6.030062 7.761647 6.844760 4.375685 19 C 6.814536 4.952072 4.668222 14.121425 3.846757 20 C 6.765929 4.607395 4.984609 13.447322 3.828782 21 C 6.018834 2.197679 1.319497 12.319414 3.513260 22 C 2.308456 6.454679 7.879591 7.755215 4.742837 23 C 7.339636 5.159297 5.021838 14.377924 4.311470 24 C 2.446151 6.766995 8.661714 5.378488 5.476674 25 C 6.464654 1.320501 1.351855 11.911341 4.057639 26 C 3.730645 7.937142 9.738280 4.819953 6.762100 27 C 2.816661 6.591788 8.675405 4.822038 5.528838 28 C 4.860622 8.805329 10.695293 3.501244 7.854028 29 C 4.197299 7.610027 9.733909 3.503248 6.816670 30 C 5.051607 8.662803 10.697340 2.586427 7.882126 31 C 6.444527 9.799686 11.858047 1.159199 9.197216 32 H 3.319987 4.920588 5.892276 10.904100 2.132308 33 H 2.935929 2.706294 4.198720 9.308496 2.147050 34 H 3.892970 3.294360 3.913304 10.888869 2.193736 35 H 2.730982 5.319570 7.084512 9.215001 2.808988 36 H 4.019861 5.457745 6.772977 10.969137 2.750641 37 H 3.247018 6.389327 7.828412 10.106195 3.486811 38 H 3.768920 2.036680 4.132144 9.628347 1.926522 39 H 5.188932 3.609662 4.939618 11.383459 2.703228 40 H 7.554898 5.742547 5.129532 14.966534 4.705466 41 H 7.500345 5.229575 5.643634 13.851053 4.698874 42 H 6.312422 3.221352 2.148027 12.876785 3.900388 43 H 3.347404 7.288480 8.606944 7.726664 5.753224 44 H 7.203749 2.096580 2.143375 12.157930 4.893484 45 H 4.090046 8.329408 9.966821 5.620730 7.055193 46 H 2.433582 5.855832 8.005071 5.640843 4.746544 47 H 5.824539 9.747270 11.569683 3.480375 8.831741 48 H 4.825097 7.759378 9.950371 3.484035 7.143200 11 12 13 14 15 11 C 0.000000 12 C 2.534738 0.000000 13 C 2.513944 2.527354 0.000000 14 C 1.526215 3.885795 3.072537 0.000000 15 C 1.499841 2.853237 3.842285 2.481149 0.000000 16 C 3.175602 3.059355 1.389230 3.883522 4.475257 17 C 3.523014 3.663377 1.392560 3.565125 4.865252 18 C 3.658909 4.342726 5.849153 4.264419 2.213637 19 C 4.441037 4.368093 2.442826 4.892975 5.805478 20 C 4.697325 4.818019 2.431537 4.632795 6.116928 21 C 4.780890 2.523675 3.420426 5.991315 5.348482 22 C 3.902797 4.453408 6.130512 4.764903 2.429983 23 C 5.044575 5.075513 2.785013 5.180048 6.487365 24 C 4.915793 5.458972 6.973669 5.299914 3.572246 25 C 5.580793 3.461336 3.999833 6.496453 6.148495 26 C 6.144526 6.592059 8.267022 6.574440 4.715207 27 C 5.183996 5.709096 6.973451 5.325423 4.102710 28 C 7.328919 7.715320 9.360730 7.637950 5.957910 29 C 6.541214 6.973331 8.235778 6.588522 5.484173 30 C 7.503876 7.886052 9.351643 7.648491 6.283836 31 C 8.875288 9.207416 10.645964 8.948782 7.692520 32 H 1.091110 2.811568 2.614295 2.156314 2.109805 33 H 2.844881 1.088654 3.443302 4.151112 2.609622 34 H 2.705275 1.085520 2.900959 4.189866 2.967693 35 H 2.150404 4.142780 3.545467 1.087006 2.712432 36 H 2.164624 4.226314 2.702742 1.088702 3.431899 37 H 2.158514 4.683444 4.006291 1.088503 2.729390 38 H 3.218314 2.423540 2.684484 3.746726 3.744009 39 H 3.693265 3.912190 2.123348 3.525304 4.878984 40 H 5.163515 5.034775 3.415468 5.694740 6.454916 41 H 5.568529 5.735216 3.414308 5.311643 6.966331 42 H 4.921455 2.858408 3.734108 6.218414 5.474898 43 H 4.935130 5.315408 7.124152 5.808823 3.486331 44 H 6.438601 4.440927 4.784655 7.220472 7.009400 45 H 6.332269 6.767995 8.538859 6.886314 4.843268 46 H 4.525683 5.114505 6.124754 4.558386 3.690887 47 H 8.268087 8.615839 10.344244 8.613061 6.853305 48 H 7.000420 7.409486 8.480611 6.909909 6.112709 16 17 18 19 20 16 C 0.000000 17 C 2.365427 0.000000 18 C 6.596985 6.742705 0.000000 19 C 1.380097 2.779848 7.952967 0.000000 20 C 2.748230 1.387710 8.078496 2.420282 0.000000 21 C 3.366815 4.202118 6.773705 4.103124 4.823929 22 C 6.610674 7.219105 1.368285 7.960825 8.485756 23 C 2.358167 2.380558 8.585149 1.383523 1.382462 24 C 7.858344 7.710453 1.466543 9.206589 9.080140 25 C 4.496446 4.178197 7.307808 5.097969 4.810015 26 C 9.069606 9.066967 2.503376 10.432382 10.433147 27 C 8.042468 7.476390 2.472380 9.340478 8.848572 28 C 10.254254 10.050794 3.768589 11.609262 11.429416 29 C 9.354402 8.636713 3.748417 10.634807 9.997378 30 C 10.386950 9.863316 4.258363 11.706311 11.236963 31 C 11.726412 11.075639 5.685569 13.030757 12.438573 32 H 2.759675 3.795318 4.307639 3.967356 4.757826 33 H 4.113509 4.460274 3.566935 5.438999 5.711529 34 H 2.952224 4.217202 4.564805 4.244046 5.221708 35 H 4.603614 3.799667 4.040324 5.624518 4.968023 36 H 3.447839 2.916608 5.321390 4.221838 3.780811 37 H 4.600519 4.552372 4.318319 5.551224 5.505641 38 H 3.947627 2.867103 4.888149 4.997647 4.173357 39 H 3.341185 1.079644 6.522404 3.859427 2.144259 40 H 2.146708 3.858675 8.612799 1.078879 3.402117 41 H 3.827735 2.159629 8.841206 3.390354 1.079637 42 H 3.295286 4.698106 6.990730 3.966745 5.212417 43 H 7.520545 8.251846 2.209033 8.860804 9.505467 44 H 5.367167 4.696729 8.055409 5.839217 5.212030 45 H 9.198359 9.462758 2.733246 10.563906 10.803308 46 H 7.276047 6.514163 2.655047 8.528966 7.875139 47 H 11.185841 11.079904 4.642410 12.549815 12.457307 48 H 9.687577 8.714096 4.613441 10.912478 10.040476 21 22 23 24 25 21 C 0.000000 22 C 6.762917 0.000000 23 C 4.758419 8.784780 0.000000 24 C 7.802238 2.533544 9.726592 0.000000 25 C 2.085481 7.651917 5.215583 8.046645 0.000000 26 C 8.857290 3.025493 11.027101 1.398389 9.178439 27 C 7.975753 3.761718 9.669419 1.398619 7.869789 28 C 9.912941 4.404033 12.120237 2.416656 10.026866 29 C 9.131185 4.941730 10.894210 2.417054 8.839893 30 C 10.041196 5.204970 12.064841 2.792063 9.876658 31 C 11.281829 6.608810 13.328662 4.219290 10.970573 32 H 4.754613 4.223583 4.800808 5.678888 5.903569 33 H 3.246095 3.777992 6.093776 4.559047 3.875287 34 H 2.646395 4.348588 5.205057 5.829458 4.126593 35 H 6.309273 4.832982 5.746084 4.825398 6.499386 36 H 5.979696 5.785921 4.331506 6.349214 6.431471 37 H 6.858003 4.688532 5.924130 5.360882 7.513710 38 H 3.749280 5.610956 5.054413 5.565515 3.234029 39 H 4.701633 7.190865 3.364963 7.320670 4.278308 40 H 4.538100 8.470934 2.155886 9.929675 5.778537 41 H 5.669147 9.352276 2.136075 9.746820 5.339010 42 H 1.077152 6.774519 4.876799 8.136042 3.142266 43 H 7.482301 1.076300 9.749404 2.939123 8.439845 44 H 3.125966 8.508106 5.744689 8.665585 1.076942 45 H 8.998788 2.730945 11.276178 2.155491 9.542562 46 H 7.358471 4.017790 8.760798 2.138342 7.141801 47 H 10.770273 5.065599 13.110636 3.396875 10.944489 48 H 9.464668 5.879034 11.040213 3.397465 8.947493 26 27 28 29 30 26 C 0.000000 27 C 2.409243 0.000000 28 C 1.381251 2.782277 0.000000 29 C 2.782040 1.381938 2.420512 0.000000 30 C 2.405145 2.404996 1.398736 1.397554 0.000000 31 C 3.709280 3.710505 2.446997 2.447932 1.427228 32 H 6.801062 6.115321 8.061116 7.489377 8.366639 33 H 5.648792 4.832041 6.729691 6.058125 6.909937 34 H 6.847683 6.301328 8.066988 7.607430 8.406241 35 H 6.157859 4.601914 7.088103 5.781266 6.931066 36 H 7.644627 6.290054 8.688307 7.518414 8.637458 37 H 6.518639 5.533039 7.604528 6.774651 7.720462 38 H 6.888935 5.203575 7.733147 6.271894 7.468584 39 H 8.706472 6.907781 9.582731 7.976300 9.262378 40 H 11.097358 10.170687 12.322621 11.491876 12.508193 41 H 11.124459 9.385565 12.047924 10.456223 11.748247 42 H 9.123353 8.471986 10.260799 9.684561 10.520343 43 H 2.919368 4.303679 4.250930 5.302928 5.285324 44 H 9.800971 8.345306 10.546466 9.203830 10.276181 45 H 1.080909 3.393764 2.126747 3.862863 3.379830 46 H 3.382418 1.079800 3.861956 2.143108 3.388963 47 H 2.141264 3.862584 1.080330 3.398178 2.150720 48 H 3.862472 2.141997 3.398323 1.080451 2.149501 31 32 33 34 35 31 C 0.000000 32 H 9.763605 0.000000 33 H 8.219341 3.337803 0.000000 34 H 9.769478 2.569607 1.773288 0.000000 35 H 8.168958 3.052145 4.205302 4.666816 0.000000 36 H 9.908353 2.509025 4.707600 4.528396 1.771349 37 H 9.023187 2.482130 4.881870 4.815906 1.768837 38 H 8.631237 4.021331 2.526883 3.479172 3.443245 39 H 10.406628 4.236931 4.493736 4.665442 3.440805 40 H 13.858874 4.512350 6.115172 4.707930 6.514422 41 H 12.886663 5.721705 6.562584 6.226140 5.507556 42 H 11.808690 4.662205 3.642681 2.544210 6.691998 43 H 6.618986 5.158179 4.603419 5.113276 5.889622 44 H 11.279919 6.839592 4.760229 5.174360 7.114207 45 H 4.571658 6.836854 5.864058 6.854809 6.627464 46 H 4.588003 5.538504 4.344310 5.817036 3.740580 47 H 2.665392 8.940591 7.618992 8.898908 8.106641 48 H 2.667029 8.011535 6.542962 8.149037 5.994410 36 37 38 39 40 36 H 0.000000 37 H 1.768144 0.000000 38 H 3.915920 4.786204 0.000000 39 H 2.999164 4.567666 2.415092 0.000000 40 H 5.059062 6.233910 5.965178 4.938216 0.000000 41 H 4.410444 6.176509 4.734576 2.497179 4.284593 42 H 6.208866 6.973006 4.556321 5.352586 4.165074 43 H 6.827341 5.659189 6.590577 8.245192 9.302995 44 H 7.109213 8.272148 3.753206 4.643914 6.547245 45 H 7.966987 6.738990 7.413452 9.213714 11.141106 46 H 5.447026 4.908506 4.298502 5.889663 9.410733 47 H 9.676932 8.520571 8.759148 10.637941 13.225939 48 H 7.750140 7.174978 6.359599 7.948659 11.826288 41 42 43 44 45 41 H 0.000000 42 H 6.142401 0.000000 43 H 10.391466 7.423975 0.000000 44 H 5.545681 4.154697 9.299869 0.000000 45 H 11.565602 9.142243 2.265554 10.243471 0.000000 46 H 8.366562 7.919167 4.765744 7.588692 4.280284 47 H 13.096988 11.071877 4.704151 11.472648 2.451664 48 H 10.395154 10.108570 6.319385 9.197123 4.943271 46 47 48 46 H 0.000000 47 H 4.942279 0.000000 48 H 2.477580 4.288708 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893227 0.0628050 0.0605963 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0975310098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3119.0576739214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.001256 -0.000153 0.003791 Rot= 1.000000 0.000312 -0.000118 0.000167 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3474 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3337 2930. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55053010 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 -0.000121081 0.000026553 -0.000030792 2 9 -0.000106074 -0.000069441 0.000057492 3 9 0.000014239 -0.000010539 0.000015035 4 8 -0.000130254 -0.000251594 0.000172534 5 7 0.000040621 0.000227749 -0.000208664 6 7 0.000102099 0.000068358 0.000044103 7 7 0.000229663 -0.000140090 -0.000013789 8 7 -0.000218284 0.000059428 0.000037736 9 7 -0.000125683 -0.000029983 0.000072369 10 6 0.000008950 -0.000208287 0.000095771 11 6 0.000072389 0.000107234 -0.000144940 12 6 -0.000019481 0.000161783 -0.000106358 13 6 0.000123380 0.000037722 -0.000510103 14 6 0.000061656 0.000171101 0.000029471 15 6 0.000201733 -0.000229585 0.000029204 16 6 -0.000090849 -0.000035561 0.000051680 17 6 0.000201009 0.000018617 0.000341712 18 6 -0.000095495 0.000098460 -0.000205310 19 6 -0.000046704 -0.000015889 -0.000053018 20 6 -0.000124911 -0.000029444 0.000052617 21 6 0.000181186 0.000365294 -0.000312454 22 6 0.000008048 -0.000096252 0.000038729 23 6 0.000065407 0.000044600 -0.000020213 24 6 -0.000024560 0.000036717 -0.000171885 25 6 -0.000165428 -0.000333654 0.000488580 26 6 -0.000088842 0.000054920 -0.000168459 27 6 -0.000084276 -0.000126926 0.000306677 28 6 -0.000111595 0.000035627 -0.000197475 29 6 0.000143449 -0.000026459 0.000188493 30 6 0.000026291 -0.000018983 0.000116324 31 6 0.000276106 0.000070813 -0.000146587 32 1 0.000039093 -0.000059715 0.000016640 33 1 -0.000002253 -0.000004924 -0.000013543 34 1 -0.000023523 0.000028889 0.000018520 35 1 -0.000021319 0.000023208 0.000052892 36 1 -0.000109866 0.000048454 -0.000023373 37 1 0.000012137 -0.000024762 0.000009780 38 1 0.000016122 0.000034289 0.000085029 39 1 0.000068833 -0.000027925 -0.000036872 40 1 0.000007840 -0.000002999 -0.000042760 41 1 -0.000001988 0.000005476 0.000045806 42 1 -0.000068776 0.000036500 0.000000388 43 1 -0.000048702 0.000011867 -0.000038588 44 1 -0.000016717 -0.000008613 0.000048014 45 1 -0.000021941 -0.000017008 0.000039037 46 1 -0.000110378 -0.000031227 0.000022025 47 1 0.000031282 0.000024071 -0.000064190 48 1 0.000047447 0.000002132 0.000032720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510103 RMS 0.000127850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382746 RMS 0.000107545 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= -1.67D-05 DEPred=-2.52D-05 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 5.5332D-01 1.9427D-01 Trust test= 6.62D-01 RLast= 6.48D-02 DXMaxT set to 3.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00372 0.00441 0.00773 Eigenvalues --- 0.01120 0.01192 0.01317 0.01463 0.01669 Eigenvalues --- 0.01720 0.01721 0.01736 0.01789 0.01839 Eigenvalues --- 0.02029 0.02112 0.02121 0.02182 0.02189 Eigenvalues --- 0.02201 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02257 0.02261 0.02282 0.02285 0.02293 Eigenvalues --- 0.02314 0.02319 0.02331 0.02350 0.02409 Eigenvalues --- 0.02521 0.02579 0.02594 0.03993 0.04452 Eigenvalues --- 0.04794 0.05408 0.05489 0.05678 0.05762 Eigenvalues --- 0.05861 0.06435 0.07552 0.09117 0.12635 Eigenvalues --- 0.14479 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 0.16098 0.16711 Eigenvalues --- 0.16982 0.17258 0.18502 0.21933 0.22111 Eigenvalues --- 0.22303 0.22448 0.23246 0.23637 0.23834 Eigenvalues --- 0.23902 0.24244 0.24625 0.24696 0.24898 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26527 0.27039 0.28113 0.29538 0.29752 Eigenvalues --- 0.30033 0.30672 0.32587 0.33472 0.34555 Eigenvalues --- 0.34939 0.34972 0.35001 0.35205 0.35486 Eigenvalues --- 0.35821 0.35921 0.35937 0.36000 0.36036 Eigenvalues --- 0.36062 0.36148 0.36212 0.36326 0.36406 Eigenvalues --- 0.36488 0.39014 0.41385 0.42144 0.42877 Eigenvalues --- 0.43461 0.43856 0.45200 0.45963 0.46567 Eigenvalues --- 0.47297 0.47423 0.47947 0.47992 0.48327 Eigenvalues --- 0.48380 0.48822 0.48990 0.50189 0.52151 Eigenvalues --- 0.53076 0.53640 0.55577 0.56994 0.60376 Eigenvalues --- 0.62098 0.65732 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.59332873D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89315 0.32241 -0.21556 Iteration 1 RMS(Cart)= 0.01357792 RMS(Int)= 0.00002496 Iteration 2 RMS(Cart)= 0.00005936 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29771 -0.00011 -0.00020 -0.00026 -0.00046 3.29725 R2 3.23481 0.00004 -0.00023 0.00009 -0.00014 3.23467 R3 2.55789 0.00003 -0.00020 0.00004 -0.00016 2.55773 R4 2.52938 -0.00002 0.00037 -0.00004 0.00033 2.52970 R5 2.65503 -0.00033 0.00052 -0.00082 -0.00030 2.65473 R6 1.83575 0.00002 -0.00002 0.00004 0.00002 1.83576 R7 2.55118 -0.00029 0.00033 -0.00069 -0.00037 2.55081 R8 2.72801 0.00018 0.00012 0.00033 0.00046 2.72847 R9 2.53227 0.00010 -0.00040 0.00034 -0.00006 2.53222 R10 2.44504 -0.00004 0.00031 -0.00013 0.00018 2.44522 R11 2.59898 -0.00024 0.00033 -0.00060 -0.00026 2.59872 R12 2.49538 0.00015 -0.00015 0.00030 0.00015 2.49553 R13 2.49349 -0.00028 0.00059 -0.00067 -0.00007 2.49342 R14 2.55464 -0.00022 0.00031 -0.00049 -0.00018 2.55446 R15 2.19057 -0.00015 0.00009 -0.00010 -0.00002 2.19055 R16 2.93691 -0.00012 0.00041 -0.00113 -0.00072 2.93620 R17 2.91600 0.00019 0.00031 -0.00009 0.00022 2.91622 R18 2.88465 -0.00007 0.00006 -0.00027 -0.00021 2.88444 R19 2.88413 -0.00020 0.00010 -0.00051 -0.00041 2.88372 R20 2.83429 -0.00007 0.00024 -0.00043 -0.00019 2.83410 R21 2.06190 0.00001 -0.00015 0.00004 -0.00011 2.06179 R22 2.05726 -0.00000 -0.00006 0.00002 -0.00004 2.05722 R23 2.05134 0.00001 -0.00017 0.00030 0.00012 2.05146 R24 2.62526 0.00027 0.00010 0.00023 0.00033 2.62559 R25 2.63156 -0.00034 0.00014 -0.00056 -0.00042 2.63114 R26 2.05414 -0.00004 -0.00003 0.00003 -0.00000 2.05414 R27 2.05735 0.00010 -0.00001 0.00014 0.00013 2.05747 R28 2.05697 0.00003 -0.00004 0.00009 0.00005 2.05702 R29 2.60801 0.00001 0.00001 0.00006 0.00007 2.60807 R30 2.62239 0.00007 0.00002 0.00014 0.00016 2.62255 R31 2.04023 0.00006 -0.00002 0.00008 0.00006 2.04029 R32 2.58568 0.00009 -0.00005 0.00020 0.00015 2.58583 R33 2.77136 -0.00006 0.00010 -0.00023 -0.00013 2.77124 R34 2.61448 -0.00012 0.00003 -0.00022 -0.00019 2.61429 R35 2.03879 -0.00003 0.00004 -0.00010 -0.00006 2.03873 R36 2.61248 -0.00013 0.00003 -0.00023 -0.00020 2.61228 R37 2.04022 -0.00004 0.00004 -0.00012 -0.00009 2.04013 R38 2.03552 0.00001 -0.00001 -0.00002 -0.00003 2.03550 R39 2.03391 -0.00006 0.00007 -0.00016 -0.00010 2.03382 R40 2.64257 -0.00011 0.00021 -0.00024 -0.00003 2.64254 R41 2.64301 -0.00036 0.00033 -0.00081 -0.00048 2.64252 R42 2.03512 -0.00004 0.00008 -0.00017 -0.00008 2.03504 R43 2.61019 0.00008 -0.00006 0.00019 0.00013 2.61032 R44 2.04262 0.00004 -0.00010 0.00010 -0.00000 2.04262 R45 2.61148 0.00019 -0.00010 0.00036 0.00026 2.61174 R46 2.04053 0.00008 -0.00013 0.00025 0.00012 2.04064 R47 2.64323 -0.00024 0.00023 -0.00051 -0.00028 2.64295 R48 2.04153 -0.00001 -0.00002 -0.00003 -0.00005 2.04148 R49 2.64099 -0.00010 0.00014 -0.00023 -0.00009 2.64091 R50 2.04176 -0.00003 0.00000 -0.00009 -0.00009 2.04167 R51 2.69707 0.00017 -0.00022 0.00041 0.00019 2.69726 A1 1.55897 -0.00012 0.00033 -0.00048 -0.00016 1.55881 A2 1.86587 -0.00010 0.00026 -0.00086 -0.00060 1.86527 A3 2.09154 0.00006 0.00017 0.00005 0.00022 2.09177 A4 1.91225 -0.00004 0.00014 -0.00014 0.00001 1.91226 A5 2.26974 -0.00003 -0.00020 -0.00013 -0.00032 2.26942 A6 1.95519 -0.00002 -0.00006 -0.00027 -0.00033 1.95486 A7 1.78946 -0.00025 0.00068 -0.00146 -0.00078 1.78869 A8 1.79140 -0.00033 0.00092 -0.00220 -0.00129 1.79011 A9 1.87508 -0.00016 0.00063 -0.00216 -0.00153 1.87355 A10 1.89741 -0.00013 0.00026 -0.00110 -0.00084 1.89656 A11 1.92959 -0.00001 -0.00075 0.00038 -0.00037 1.92922 A12 1.91719 0.00034 -0.00011 0.00207 0.00196 1.91915 A13 1.90902 -0.00010 -0.00034 0.00088 0.00054 1.90956 A14 1.93458 0.00005 0.00032 -0.00011 0.00021 1.93479 A15 1.93937 -0.00028 0.00031 -0.00137 -0.00105 1.93832 A16 1.94613 0.00019 0.00059 -0.00025 0.00033 1.94647 A17 1.85190 0.00008 -0.00019 0.00078 0.00059 1.85249 A18 1.92252 -0.00001 0.00032 -0.00072 -0.00040 1.92212 A19 1.91690 0.00006 -0.00085 0.00090 0.00005 1.91695 A20 1.88490 -0.00002 -0.00024 0.00080 0.00056 1.88546 A21 1.92917 0.00012 0.00022 -0.00030 -0.00008 1.92909 A22 1.90303 -0.00003 -0.00042 0.00028 -0.00014 1.90288 A23 1.88282 -0.00007 -0.00005 -0.00024 -0.00029 1.88253 A24 1.88662 -0.00008 0.00041 -0.00036 0.00005 1.88667 A25 1.95414 0.00003 0.00008 0.00027 0.00035 1.95449 A26 1.90758 0.00002 -0.00026 0.00037 0.00011 1.90769 A27 2.14043 0.00038 0.00009 -0.00002 0.00007 2.14050 A28 2.10954 -0.00036 -0.00010 -0.00001 -0.00011 2.10943 A29 2.03321 -0.00002 0.00001 0.00003 0.00004 2.03325 A30 1.91297 -0.00006 0.00059 -0.00045 0.00014 1.91311 A31 1.93090 -0.00008 -0.00002 -0.00032 -0.00034 1.93056 A32 1.92263 0.00002 -0.00019 0.00027 0.00008 1.92271 A33 1.90252 0.00005 -0.00015 0.00007 -0.00009 1.90243 A34 1.89881 0.00003 -0.00007 0.00011 0.00004 1.89884 A35 1.89554 0.00004 -0.00016 0.00033 0.00017 1.89571 A36 1.98644 0.00013 -0.00021 0.00059 0.00038 1.98682 A37 2.11866 0.00003 -0.00000 -0.00017 -0.00017 2.11849 A38 2.17805 -0.00016 0.00022 -0.00043 -0.00021 2.17784 A39 2.07455 0.00020 0.00004 0.00016 0.00020 2.07475 A40 2.04801 -0.00013 -0.00003 -0.00010 -0.00014 2.04787 A41 2.16060 -0.00006 -0.00001 -0.00005 -0.00006 2.16054 A42 2.12909 0.00004 0.00006 -0.00007 -0.00001 2.12908 A43 2.05651 -0.00004 0.00031 0.00003 0.00033 2.05684 A44 2.09758 0.00000 -0.00036 0.00004 -0.00032 2.09725 A45 1.99971 -0.00003 0.00007 -0.00003 0.00004 1.99975 A46 2.07289 -0.00008 0.00053 -0.00064 -0.00011 2.07278 A47 2.21054 0.00011 -0.00059 0.00067 0.00008 2.21062 A48 2.04452 0.00001 -0.00011 -0.00000 -0.00012 2.04441 A49 2.11419 0.00001 -0.00007 0.00012 0.00005 2.11424 A50 2.12447 -0.00003 0.00018 -0.00012 0.00006 2.12454 A51 2.06801 0.00003 -0.00019 0.00016 -0.00004 2.06797 A52 2.12332 -0.00000 -0.00011 0.00002 -0.00010 2.12322 A53 2.09186 -0.00003 0.00031 -0.00017 0.00013 2.09199 A54 1.92661 0.00026 -0.00065 0.00146 0.00081 1.92741 A55 2.13914 -0.00005 0.00012 -0.00008 0.00004 2.13918 A56 2.21744 -0.00021 0.00054 -0.00138 -0.00084 2.21660 A57 1.92445 0.00004 -0.00013 0.00020 0.00007 1.92452 A58 2.10917 -0.00003 -0.00002 -0.00019 -0.00022 2.10895 A59 2.24956 -0.00001 0.00015 -0.00001 0.00015 2.24971 A60 2.06806 -0.00002 -0.00009 -0.00005 -0.00014 2.06793 A61 2.08418 0.00002 -0.00016 0.00011 -0.00005 2.08414 A62 2.13094 -0.00000 0.00024 -0.00006 0.00018 2.13112 A63 2.12561 0.00013 -0.00055 0.00077 0.00022 2.12583 A64 2.08168 -0.00006 0.00049 -0.00051 -0.00003 2.08165 A65 2.07590 -0.00007 0.00007 -0.00026 -0.00019 2.07571 A66 2.00477 0.00036 -0.00107 0.00233 0.00126 2.00604 A67 2.12306 -0.00015 0.00043 -0.00095 -0.00052 2.12254 A68 2.15533 -0.00021 0.00064 -0.00138 -0.00074 2.15459 A69 2.10801 0.00006 -0.00006 0.00021 0.00015 2.10816 A70 2.09851 -0.00005 0.00015 -0.00024 -0.00008 2.09843 A71 2.07663 -0.00001 -0.00010 0.00003 -0.00007 2.07656 A72 2.10743 -0.00002 0.00015 -0.00008 0.00007 2.10749 A73 2.07167 -0.00008 0.00045 -0.00053 -0.00009 2.07158 A74 2.10408 0.00010 -0.00059 0.00061 0.00002 2.10411 A75 2.09093 0.00007 -0.00022 0.00029 0.00006 2.09100 A76 2.10131 0.00004 -0.00026 0.00034 0.00009 2.10140 A77 2.09093 -0.00011 0.00048 -0.00063 -0.00015 2.09078 A78 2.09134 0.00013 -0.00041 0.00056 0.00015 2.09149 A79 2.10133 -0.00001 -0.00006 0.00003 -0.00003 2.10130 A80 2.09051 -0.00011 0.00048 -0.00060 -0.00012 2.09039 A81 2.09276 -0.00018 0.00048 -0.00072 -0.00024 2.09252 A82 2.09383 0.00009 -0.00017 0.00034 0.00017 2.09400 A83 2.09660 0.00009 -0.00032 0.00038 0.00007 2.09667 A84 3.14105 -0.00002 0.00001 -0.00053 -0.00052 3.14052 A85 3.14161 -0.00002 -0.00006 -0.00040 -0.00045 3.14116 D1 0.00558 -0.00002 -0.00031 -0.00020 -0.00051 0.00508 D2 -3.12795 0.00002 -0.00104 0.00140 0.00037 -3.12758 D3 -0.00508 0.00002 0.00054 -0.00036 0.00017 -0.00491 D4 3.13256 0.00000 0.00032 -0.00021 0.00011 3.13267 D5 -2.87533 -0.00012 -0.00333 0.00410 0.00077 -2.87456 D6 -0.80149 0.00013 -0.00296 0.00475 0.00178 -0.79970 D7 1.32586 0.00011 -0.00287 0.00413 0.00126 1.32712 D8 3.02462 -0.00006 -0.00007 -0.00109 -0.00116 3.02346 D9 0.01730 -0.00005 -0.00090 0.00042 -0.00048 0.01682 D10 -1.02622 0.00007 -0.00125 0.00370 0.00245 -1.02377 D11 1.04532 0.00003 -0.00088 0.00326 0.00238 1.04770 D12 3.11517 0.00000 -0.00145 0.00371 0.00226 3.11743 D13 1.94983 0.00006 -0.00019 0.00185 0.00166 1.95149 D14 -2.26181 0.00002 0.00018 0.00140 0.00159 -2.26022 D15 -0.19196 -0.00001 -0.00039 0.00186 0.00147 -0.19049 D16 -0.02402 0.00005 0.00102 -0.00046 0.00057 -0.02346 D17 3.11956 -0.00000 0.00078 -0.00076 0.00002 3.11959 D18 -3.01333 0.00005 0.00004 0.00124 0.00127 -3.01206 D19 0.13026 -0.00000 -0.00021 0.00094 0.00073 0.13099 D20 -0.00439 0.00001 -0.00002 0.00071 0.00069 -0.00370 D21 3.12882 -0.00002 0.00074 -0.00096 -0.00022 3.12860 D22 0.00033 -0.00000 0.00046 -0.00101 -0.00056 -0.00023 D23 -3.13219 -0.00002 -0.00001 -0.00110 -0.00112 -3.13331 D24 -0.00554 0.00002 0.00055 -0.00031 0.00024 -0.00530 D25 3.13079 0.00001 0.00039 -0.00030 0.00008 3.13088 D26 0.01904 -0.00004 -0.00062 0.00022 -0.00040 0.01864 D27 -3.12466 0.00002 -0.00037 0.00054 0.00017 -3.12449 D28 -0.00823 0.00001 0.00003 0.00006 0.00010 -0.00813 D29 3.13873 0.00002 0.00020 0.00006 0.00025 3.13898 D30 -0.89229 -0.00001 -0.00840 -0.00081 -0.00921 -0.90149 D31 1.25983 -0.00008 -0.00734 -0.00291 -0.01025 1.24958 D32 -2.97521 0.00003 -0.00743 -0.00162 -0.00905 -2.98426 D33 -2.95336 0.00005 -0.00901 0.00063 -0.00839 -2.96175 D34 -0.80124 -0.00003 -0.00796 -0.00147 -0.00943 -0.81067 D35 1.24690 0.00009 -0.00804 -0.00018 -0.00823 1.23867 D36 1.20283 -0.00017 -0.00912 -0.00113 -0.01025 1.19257 D37 -2.92824 -0.00025 -0.00807 -0.00323 -0.01130 -2.93953 D38 -0.88010 -0.00013 -0.00815 -0.00194 -0.01009 -0.89019 D39 1.29712 -0.00001 -0.00194 0.00143 -0.00052 1.29661 D40 -0.78437 0.00000 -0.00181 0.00148 -0.00033 -0.78470 D41 -2.88645 0.00001 -0.00180 0.00110 -0.00071 -2.88715 D42 -2.93887 -0.00008 -0.00109 -0.00065 -0.00174 -2.94061 D43 1.26282 -0.00007 -0.00096 -0.00059 -0.00155 1.26127 D44 -0.83925 -0.00007 -0.00096 -0.00098 -0.00193 -0.84119 D45 -0.82719 0.00006 -0.00139 0.00175 0.00037 -0.82682 D46 -2.90868 0.00007 -0.00125 0.00181 0.00056 -2.90812 D47 1.27243 0.00007 -0.00125 0.00142 0.00018 1.27260 D48 -3.01640 -0.00008 -0.00499 -0.00035 -0.00534 -3.02174 D49 0.13065 -0.00007 -0.00469 -0.00096 -0.00565 0.12500 D50 1.20543 0.00018 -0.00510 0.00153 -0.00357 1.20186 D51 -1.93071 0.00019 -0.00480 0.00092 -0.00388 -1.93459 D52 -0.91107 -0.00022 -0.00494 -0.00157 -0.00651 -0.91758 D53 2.23598 -0.00020 -0.00465 -0.00217 -0.00682 2.22916 D54 1.12999 0.00002 0.00144 -0.00210 -0.00067 1.12932 D55 -0.96848 0.00004 0.00126 -0.00170 -0.00044 -0.96892 D56 -3.06450 0.00003 0.00160 -0.00209 -0.00048 -3.06498 D57 -1.03561 -0.00002 0.00024 -0.00030 -0.00007 -1.03568 D58 -3.13408 0.00001 0.00006 0.00010 0.00016 -3.13391 D59 1.05309 -0.00001 0.00040 -0.00028 0.00012 1.05321 D60 -3.10957 -0.00002 0.00087 -0.00141 -0.00054 -3.11011 D61 1.07515 0.00001 0.00069 -0.00100 -0.00031 1.07484 D62 -1.02087 -0.00001 0.00103 -0.00139 -0.00036 -1.02123 D63 1.88185 0.00011 0.00101 -0.00304 -0.00203 1.87982 D64 -1.25076 0.00015 0.00020 -0.00126 -0.00106 -1.25181 D65 -2.23965 -0.00012 0.00205 -0.00549 -0.00344 -2.24309 D66 0.91092 -0.00008 0.00124 -0.00371 -0.00247 0.90846 D67 -0.14622 -0.00007 0.00105 -0.00433 -0.00327 -0.14950 D68 3.00435 -0.00003 0.00025 -0.00255 -0.00230 3.00205 D69 0.01058 -0.00002 -0.00024 -0.00059 -0.00083 0.00975 D70 -3.13982 0.00000 0.00011 -0.00056 -0.00046 -3.14028 D71 -3.13625 -0.00003 -0.00052 -0.00001 -0.00053 -3.13678 D72 -0.00346 -0.00001 -0.00018 0.00002 -0.00016 -0.00362 D73 3.13704 0.00001 -0.00010 0.00092 0.00081 3.13785 D74 0.00089 0.00002 -0.00071 0.00216 0.00145 0.00234 D75 0.00058 0.00002 0.00018 0.00034 0.00052 0.00110 D76 -3.13557 0.00003 -0.00043 0.00159 0.00116 -3.13441 D77 3.13679 0.00002 0.00047 -0.00043 0.00004 3.13684 D78 -0.00157 0.00001 0.00028 -0.00027 0.00001 -0.00156 D79 0.00388 -0.00001 0.00013 -0.00046 -0.00032 0.00356 D80 -3.13448 -0.00001 -0.00006 -0.00030 -0.00036 -3.13484 D81 0.00164 -0.00001 -0.00014 -0.00025 -0.00038 0.00126 D82 -3.14067 -0.00001 -0.00016 0.00014 -0.00002 -3.14069 D83 3.13767 -0.00002 0.00049 -0.00152 -0.00103 3.13664 D84 -0.00465 -0.00002 0.00046 -0.00113 -0.00067 -0.00531 D85 0.00387 -0.00001 -0.00068 0.00084 0.00017 0.00404 D86 -3.13337 0.00001 -0.00043 0.00067 0.00024 -3.13313 D87 3.13554 0.00001 -0.00015 0.00093 0.00078 3.13632 D88 -0.00169 0.00003 0.00009 0.00076 0.00085 -0.00084 D89 -3.01423 -0.00001 0.00010 -0.00135 -0.00125 -3.01547 D90 0.12894 -0.00002 0.00017 -0.00208 -0.00191 0.12703 D91 0.13765 -0.00003 -0.00044 -0.00144 -0.00188 0.13577 D92 -3.00236 -0.00004 -0.00037 -0.00218 -0.00255 -3.00491 D93 3.14106 -0.00000 0.00011 -0.00018 -0.00007 3.14099 D94 -0.00142 0.00002 -0.00008 0.00056 0.00048 -0.00095 D95 -0.00379 -0.00000 0.00031 -0.00034 -0.00003 -0.00382 D96 3.13692 0.00002 0.00011 0.00040 0.00051 3.13743 D97 3.13948 0.00001 -0.00011 0.00052 0.00041 3.13989 D98 -0.00121 -0.00001 0.00009 -0.00022 -0.00014 -0.00135 D99 -0.00140 0.00001 -0.00009 0.00014 0.00005 -0.00135 D100 3.14109 -0.00001 0.00011 -0.00061 -0.00050 3.14059 D101 -3.13470 -0.00001 0.00002 -0.00075 -0.00073 -3.13543 D102 0.01664 -0.00001 -0.00018 -0.00047 -0.00065 0.01600 D103 0.00532 -0.00000 -0.00005 -0.00002 -0.00006 0.00526 D104 -3.12652 0.00000 -0.00025 0.00027 0.00002 -3.12650 D105 3.13585 0.00001 0.00001 0.00067 0.00068 3.13654 D106 -0.00294 0.00000 0.00005 0.00038 0.00043 -0.00251 D107 -0.00421 0.00000 0.00008 -0.00004 0.00004 -0.00417 D108 3.14018 -0.00001 0.00012 -0.00033 -0.00022 3.13997 D109 -0.00290 0.00000 -0.00001 0.00002 0.00001 -0.00289 D110 -3.13972 0.00000 -0.00009 0.00020 0.00011 -3.13961 D111 3.12907 -0.00000 0.00019 -0.00026 -0.00007 3.12899 D112 -0.00776 -0.00000 0.00011 -0.00008 0.00003 -0.00773 D113 0.00069 0.00000 -0.00005 0.00010 0.00005 0.00074 D114 -3.13944 -0.00000 0.00003 -0.00017 -0.00014 -3.13958 D115 3.13944 0.00001 -0.00009 0.00040 0.00030 3.13974 D116 -0.00069 0.00000 -0.00001 0.00012 0.00011 -0.00058 D117 -0.00070 0.00000 0.00004 0.00003 0.00007 -0.00063 D118 -3.14043 0.00000 -0.00006 0.00030 0.00024 -3.14019 D119 3.13615 -0.00000 0.00011 -0.00014 -0.00003 3.13612 D120 -0.00358 0.00000 0.00001 0.00013 0.00015 -0.00344 D121 0.00180 -0.00000 -0.00000 -0.00010 -0.00010 0.00170 D122 3.14153 -0.00001 0.00009 -0.00037 -0.00027 3.14126 D123 -3.14125 0.00000 -0.00009 0.00018 0.00009 -3.14116 D124 -0.00152 -0.00000 0.00001 -0.00009 -0.00008 -0.00160 Item Value Threshold Converged? Maximum Force 0.000383 0.000002 NO RMS Force 0.000108 0.000001 NO Maximum Displacement 0.055513 0.000006 NO RMS Displacement 0.013572 0.000004 NO Predicted change in Energy=-7.952601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734840 -1.636541 2.599732 2 9 0 -3.549604 -0.864509 1.756201 3 9 0 -6.937302 -0.932446 -1.462978 4 8 0 -0.780020 0.268057 -1.245969 5 7 0 -2.133818 1.985667 0.775850 6 7 0 1.549352 -1.058890 0.244645 7 7 0 -1.927279 2.716085 -0.340340 8 7 0 -3.738275 3.467795 0.769487 9 7 0 8.613741 0.886796 -1.716510 10 6 0 -1.494799 -0.204142 -0.132574 11 6 0 -0.874518 -1.570465 0.270677 12 6 0 -1.335913 0.807709 1.021713 13 6 0 -2.967003 -0.399675 -0.485020 14 6 0 -0.787869 -2.508879 -0.929550 15 6 0 0.480446 -1.398273 0.890072 16 6 0 -3.928013 -0.725125 0.464180 17 6 0 -3.411512 -0.262754 -1.797374 18 6 0 2.642591 -0.961791 1.073215 19 6 0 -5.264270 -0.908775 0.171851 20 6 0 -4.743474 -0.439570 -2.144635 21 6 0 -3.223592 2.436619 1.411941 22 6 0 2.386039 -1.237846 2.388661 23 6 0 -5.647499 -0.759636 -1.149039 24 6 0 3.933689 -0.574723 0.495465 25 6 0 -2.913867 3.592709 -0.294470 26 6 0 5.113776 -0.599937 1.245269 27 6 0 3.990099 -0.167700 -0.841161 28 6 0 6.317631 -0.223971 0.681860 29 6 0 5.189549 0.209286 -1.415037 30 6 0 6.362106 0.184216 -0.655096 31 6 0 7.604353 0.571837 -1.241476 32 1 0 -1.539163 -1.994509 1.024887 33 1 0 -0.287297 1.094711 1.077913 34 1 0 -1.644952 0.389128 1.974488 35 1 0 -0.100311 -2.098497 -1.664688 36 1 0 -1.766503 -2.633404 -1.390187 37 1 0 -0.424343 -3.485957 -0.616408 38 1 0 -0.997406 1.210006 -1.341787 39 1 0 -2.681653 -0.016769 -2.554009 40 1 0 -5.975671 -1.154973 0.944646 41 1 0 -5.082095 -0.332874 -3.164179 42 1 0 -3.591530 1.989287 2.320096 43 1 0 3.061855 -1.225038 3.226170 44 1 0 -3.034468 4.347053 -1.053503 45 1 0 5.096697 -0.924335 2.276208 46 1 0 3.076775 -0.151124 -1.417066 47 1 0 7.225842 -0.247587 1.266373 48 1 0 5.226236 0.524564 -2.447765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.709945 4.673781 0.000000 4 O 4.551012 4.238671 6.276976 0.000000 5 N 4.967508 3.330021 6.049892 2.978373 0.000000 6 N 2.558036 5.321836 8.657670 3.067359 4.808039 7 N 5.888655 4.455118 6.298604 2.851177 1.349833 8 N 7.029424 4.447253 5.880458 4.801214 2.184269 9 N 9.331358 12.770033 15.659146 9.425868 11.087353 10 C 3.806384 2.868062 5.649888 1.404824 2.455369 11 C 2.831766 3.140261 6.337979 2.385228 3.806193 12 C 3.571067 2.869880 6.370038 2.396377 1.443844 13 C 4.974854 2.361899 4.123533 2.409939 2.823800 14 C 3.941503 4.188602 6.370652 2.794916 4.992084 15 C 1.744828 4.156487 7.795949 2.987993 4.277670 16 C 5.208979 1.353492 3.579489 3.717645 3.265680 17 C 6.197909 3.606809 3.604372 2.740540 3.648202 18 C 2.534769 6.230507 9.909969 4.313399 5.620500 19 C 6.512571 2.334996 2.339286 4.848057 4.306082 20 C 7.345318 4.101515 2.349567 4.125204 4.606660 21 C 5.802643 3.335002 5.779913 4.211673 1.339992 22 C 1.711714 5.980906 10.092228 5.049971 5.781115 23 C 7.453623 3.585049 1.338661 4.975731 4.856731 24 C 3.973415 7.594281 11.051783 5.095284 6.591574 25 C 7.002465 4.947343 6.166884 4.063491 2.082462 26 C 4.699382 8.682465 12.356117 6.457283 7.709300 27 C 4.959229 8.004933 10.971763 4.807056 6.689848 28 C 6.069691 9.946197 13.446023 7.371246 8.736036 29 C 6.274542 9.358557 12.180573 5.972252 7.847753 30 C 6.750939 10.254568 13.370634 7.167016 8.801906 31 C 8.174473 11.638724 14.620932 8.389875 10.044923 32 H 2.789152 2.419420 6.037993 3.294282 4.032050 33 H 3.289443 3.865393 7.401896 2.515266 2.072362 34 H 3.187112 2.290623 6.447612 3.336781 2.055397 35 H 4.369916 5.012268 6.938646 2.497580 5.174144 36 H 4.813513 4.025941 5.443870 3.067967 5.114924 37 H 3.886850 4.718953 7.046682 3.823019 5.899097 38 H 5.161306 4.518281 6.315628 0.971445 2.525365 39 H 6.391959 4.477713 4.487689 2.325576 3.924007 40 H 6.928360 2.574644 2.602097 5.815376 4.965072 41 H 8.292102 5.180859 2.587539 4.748526 5.439835 42 H 5.651752 2.909276 5.834583 4.856340 2.123589 43 H 2.444741 6.782491 11.047935 6.081888 6.580859 44 H 7.959724 5.943078 6.578213 4.664524 3.119912 45 H 4.431444 8.662131 12.601536 6.954375 7.937224 46 H 4.881167 7.381561 10.044616 3.883279 6.043594 47 H 6.770534 10.804201 14.439980 8.406638 9.634898 48 H 7.093676 9.829457 12.290010 6.130679 8.166818 6 7 8 9 10 6 N 0.000000 7 N 5.165230 0.000000 8 N 6.980353 2.253107 0.000000 9 N 7.585342 10.786716 12.861339 0.000000 10 C 3.184296 2.959380 4.396591 10.289878 0.000000 11 C 2.477404 4.456025 5.816698 10.000705 1.553769 12 C 3.523177 2.418016 3.593191 10.319871 1.543199 13 C 4.622167 3.287844 4.138354 11.716877 1.526379 14 C 2.990619 5.380118 6.878390 10.026973 2.539042 15 C 1.293954 4.923311 6.441332 8.841171 2.524549 16 C 5.491914 4.061048 4.208300 12.831574 2.558919 17 C 5.423453 3.633094 4.540103 12.080344 2.539445 18 C 1.375183 6.033956 7.773605 6.845033 4.375610 19 C 6.815664 4.953530 4.673349 14.120523 3.846829 20 C 6.759576 4.598325 4.976950 13.429733 3.828538 21 C 6.030104 2.197502 1.319459 12.341459 3.513953 22 C 2.308436 6.456448 7.891261 7.755695 4.741948 23 C 7.336659 5.155061 5.019665 14.367175 4.311228 24 C 2.445893 6.773399 8.676179 5.378825 5.477248 25 C 6.469029 1.320579 1.351761 11.926018 4.056604 26 C 3.730550 7.942708 9.753544 4.819986 6.762275 27 C 2.816104 6.601697 8.691305 4.822475 5.530600 28 C 4.860529 8.812909 10.712520 3.501157 7.854793 29 C 4.196886 7.621566 9.751722 3.503569 6.818809 30 C 5.051480 8.673139 10.715831 2.586519 7.883832 31 C 6.444444 9.811313 11.877952 1.159190 9.199259 32 H 3.320103 4.919773 5.893903 10.904065 2.132392 33 H 2.950527 2.707367 4.199513 9.331693 2.147175 34 H 3.910587 3.294368 3.913083 10.913841 2.194134 35 H 2.729052 5.317133 7.081214 9.211372 2.807232 36 H 4.018291 5.453903 6.765848 10.965754 2.748950 37 H 3.244617 6.387515 7.826718 10.100404 3.485725 38 H 3.761732 2.033675 4.131278 9.623878 1.925983 39 H 5.178792 3.596929 4.929935 11.362384 2.703161 40 H 7.558121 5.746804 5.138735 14.970020 4.705602 41 H 7.491546 5.217574 5.632465 13.826036 4.698499 42 H 6.326732 3.221161 2.147535 12.902647 3.901666 43 H 3.347352 7.289986 8.619730 7.727442 5.752085 44 H 7.205609 2.096312 2.142833 12.169377 4.892041 45 H 4.090112 8.332780 9.980869 5.620640 7.054696 46 H 2.432764 5.866923 8.020131 5.641359 4.748897 47 H 5.824490 9.754204 11.587183 3.480040 8.832243 48 H 4.824508 7.772824 9.968741 3.484413 7.145869 11 12 13 14 15 11 C 0.000000 12 C 2.536267 0.000000 13 C 2.514024 2.527542 0.000000 14 C 1.525999 3.886841 3.065122 0.000000 15 C 1.499742 2.860567 3.843563 2.480543 0.000000 16 C 3.174251 3.062581 1.389402 3.871016 4.479846 17 C 3.524668 3.660772 1.392339 3.561137 4.864062 18 C 3.658498 4.354570 5.849069 4.262934 2.213353 19 C 4.440442 4.370420 2.442970 4.879711 5.810096 20 C 4.699093 4.815904 2.431412 4.626584 6.117017 21 C 4.783027 2.523679 3.421821 5.989430 5.357111 22 C 3.902271 4.461588 6.133158 4.764424 2.429566 23 C 5.045233 5.075283 2.784879 5.169528 6.489802 24 C 4.915373 5.473277 6.972197 5.297616 3.571952 25 C 5.580026 3.460997 3.997282 6.492501 6.150967 26 C 6.144218 6.605296 8.266377 6.572922 4.715003 27 C 5.183477 5.726092 6.970072 5.321458 4.102334 28 C 7.328652 7.730240 9.359322 7.635809 5.957774 29 C 6.540800 6.991246 8.231956 6.584349 5.483925 30 C 7.503645 7.903159 9.348910 7.645275 6.283768 31 C 8.875095 9.225292 10.642820 8.945250 7.692521 32 H 1.091053 2.809581 2.619550 2.156117 2.110093 33 H 2.845983 1.088635 3.443366 4.155279 2.615278 34 H 2.708606 1.085585 2.901587 4.191237 2.981288 35 H 2.150315 4.146021 3.534902 1.087004 2.711898 36 H 2.164243 4.224207 2.692596 1.088769 3.431313 37 H 2.158399 4.685079 4.000939 1.088526 2.728837 38 H 3.216545 2.421272 2.684108 3.747526 3.737426 39 H 3.695749 3.908525 2.123383 3.526457 4.875358 40 H 5.162231 5.038394 3.415627 5.679697 6.460930 41 H 5.570778 5.732059 3.414084 5.307442 6.965191 42 H 4.924845 2.858274 3.737091 6.217250 5.486484 43 H 4.934500 5.322787 7.127502 5.808496 3.485834 44 H 6.437069 4.440559 4.781124 7.215703 7.010055 45 H 6.332065 6.778806 8.539491 6.885912 4.843115 46 H 4.525011 5.132136 6.120272 4.553258 3.690419 47 H 8.267844 8.630015 10.343335 8.611334 6.853178 48 H 6.999877 7.428274 8.475597 6.904797 6.112363 16 17 18 19 20 16 C 0.000000 17 C 2.365414 0.000000 18 C 6.603012 6.736550 0.000000 19 C 1.380133 2.779910 7.958249 0.000000 20 C 2.748170 1.387796 8.073490 2.420225 0.000000 21 C 3.375068 4.197812 6.787933 4.110213 4.819931 22 C 6.620707 7.217014 1.368365 7.971811 8.486340 23 C 2.358028 2.380518 8.585154 1.383422 1.382359 24 C 7.863203 7.701066 1.466476 9.209711 9.070918 25 C 4.499748 4.167849 7.313567 5.099530 4.798942 26 C 9.076327 9.058250 2.503457 10.437981 10.425092 27 C 8.044323 7.463727 2.472083 9.339097 8.834492 28 C 10.260203 10.040136 3.768748 11.613334 11.418564 29 C 9.355988 8.622486 3.748309 10.632527 9.980896 30 C 10.390680 9.850289 4.258542 11.706882 11.222377 31 C 11.729741 11.061412 5.685850 13.030394 12.422056 32 H 2.762668 3.803922 4.307656 3.972772 4.767737 33 H 4.116222 4.457657 3.579590 5.441063 5.709322 34 H 2.955496 4.215759 4.584790 4.246589 5.220609 35 H 4.590156 3.788352 4.038778 5.608457 4.953923 36 H 3.428167 2.914076 5.320033 4.201034 3.774183 37 H 4.589724 4.550483 4.316518 5.539685 5.501895 38 H 3.949013 2.864348 4.878372 4.998646 4.171174 39 H 3.341354 1.079675 6.511329 3.859520 2.144167 40 H 2.146746 3.858709 8.621385 1.078850 3.402025 41 H 3.827630 2.159611 8.832996 3.390272 1.079591 42 H 3.305401 4.696557 7.009125 3.976403 5.211539 43 H 7.532381 8.250240 2.209139 8.874303 9.507138 44 H 5.369243 4.684637 8.058273 5.839284 5.198368 45 H 9.206982 9.456288 2.733355 10.572521 10.798510 46 H 7.275687 6.500382 2.654656 8.524772 7.859316 47 H 11.192856 11.069782 4.642584 12.555399 12.447343 48 H 9.687178 8.697906 4.613218 10.907226 10.020807 21 22 23 24 25 21 C 0.000000 22 C 6.776698 0.000000 23 C 4.759200 8.791002 0.000000 24 C 7.818873 2.533603 9.723052 0.000000 25 C 2.084302 7.656530 5.210176 8.054844 0.000000 26 C 8.874692 3.025694 11.025572 1.398373 9.186518 27 C 7.993515 3.761645 9.660666 1.398363 7.880627 28 C 9.932105 4.404377 12.116248 2.416806 10.036973 29 C 9.150616 4.941860 10.883527 2.416997 8.852603 30 C 10.061390 5.205365 12.056759 2.792309 9.888961 31 C 11.303204 6.609360 13.318894 4.219637 10.984327 32 H 4.756260 4.223698 4.809292 5.678748 5.903178 33 H 3.245631 3.782275 6.093413 4.576350 3.875861 34 H 2.645898 4.366632 5.205425 5.851304 4.125681 35 H 6.307757 4.832421 5.729723 4.822998 6.494876 36 H 5.973287 5.785402 4.316397 6.347128 6.425069 37 H 6.857616 4.688570 5.915900 5.357610 7.510584 38 H 3.747466 5.599635 5.053712 5.556658 3.232177 39 H 4.694845 7.183489 3.364822 7.305707 4.264712 40 H 4.548828 8.485884 2.155807 9.936492 5.783644 41 H 5.662596 9.350189 2.136023 9.733234 5.324156 42 H 1.077139 6.793409 4.880418 8.156736 3.141041 43 H 7.497066 1.076250 9.757658 2.939345 8.444811 44 H 3.124731 8.510081 5.737188 8.670547 1.076899 45 H 9.014997 2.731044 11.278173 2.155426 9.548885 46 H 7.375251 4.017665 8.749576 2.138109 7.152922 47 H 10.789662 5.065949 13.107986 3.396997 10.954350 48 H 9.484350 5.879101 11.026059 3.397310 8.961667 26 27 28 29 30 26 C 0.000000 27 C 2.408873 0.000000 28 C 1.381321 2.782116 0.000000 29 C 2.781692 1.382076 2.420177 0.000000 30 C 2.405121 2.405178 1.398587 1.397508 0.000000 31 C 3.709437 3.710795 2.447076 2.448028 1.427329 32 H 6.801102 6.114908 8.061122 7.489026 8.366554 33 H 5.663164 4.855166 6.746915 6.082320 6.931585 34 H 6.869528 6.323902 8.090087 7.630965 8.430283 35 H 6.156316 4.597568 7.085910 5.776747 6.927690 36 H 7.643222 6.286461 8.686309 7.514530 8.634444 37 H 6.516572 5.527083 7.601334 6.768192 7.715410 38 H 6.878611 5.198452 7.724067 6.267792 7.462319 39 H 8.691565 6.889768 9.565611 7.956393 9.243151 40 H 11.107397 10.172531 12.331306 11.493104 12.512927 41 H 11.111721 9.366344 12.031527 10.433605 11.727430 42 H 9.145582 8.492775 10.284639 9.707058 10.544425 43 H 2.919777 4.303810 4.251555 5.303316 5.286007 44 H 9.805658 8.353001 10.553080 9.213375 10.285112 45 H 1.080908 3.393383 2.126767 3.862513 3.379747 46 H 3.382134 1.079862 3.861858 2.143295 3.389166 47 H 2.141359 3.862398 1.080305 3.397820 2.150474 48 H 3.862078 2.142064 3.397940 1.080404 2.149348 31 32 33 34 35 31 C 0.000000 32 H 9.763524 0.000000 33 H 8.242032 3.333656 0.000000 34 H 9.794154 2.568007 1.773393 0.000000 35 H 8.165270 3.052035 4.213479 4.670952 0.000000 36 H 9.904979 2.508476 4.709396 4.524546 1.771347 37 H 9.017558 2.482154 4.885901 4.818601 1.768879 38 H 8.625982 4.020393 2.524380 3.477188 3.443143 39 H 10.386102 4.245614 4.489899 4.663345 3.433338 40 H 13.862829 4.515957 6.118532 4.711682 6.497593 41 H 12.863174 5.732510 6.559225 6.224238 5.494003 42 H 11.833923 4.664805 3.641598 2.543446 6.691568 43 H 6.619886 5.158207 4.605764 5.130914 5.889203 44 H 11.290354 6.838936 4.761052 5.173456 7.108300 45 H 4.571758 6.837084 5.873657 6.875031 6.627082 46 H 4.588296 5.537877 4.369669 5.838597 3.734629 47 H 2.665339 8.940657 7.634431 8.921761 8.104906 48 H 2.666984 8.010971 6.569210 8.172386 5.988803 36 37 38 39 40 36 H 0.000000 37 H 1.768325 0.000000 38 H 3.919904 4.786088 0.000000 39 H 3.006453 4.570012 2.410633 0.000000 40 H 5.035305 6.219937 5.966911 4.938284 0.000000 41 H 4.408246 6.174765 4.731414 2.496868 4.284480 42 H 6.202112 6.973695 4.554793 5.348741 4.178799 43 H 6.826953 5.659571 6.578242 8.237613 9.321327 44 H 7.102666 8.268001 3.751506 4.628060 6.550997 45 H 7.966611 6.738770 7.401580 9.200946 11.154532 46 H 5.442405 4.901019 4.296195 5.871132 9.409154 47 H 9.675314 8.518054 8.749221 10.621066 13.236570 48 H 7.745297 7.167091 6.358202 7.927108 11.824213 41 42 43 44 45 41 H 0.000000 42 H 6.139339 0.000000 43 H 10.390209 7.444487 0.000000 44 H 5.527155 4.153378 9.302094 0.000000 45 H 11.556619 9.163864 2.265707 10.246480 0.000000 46 H 8.345814 7.938137 4.765831 7.596912 4.279978 47 H 13.081375 11.096371 4.704784 11.478959 2.451736 48 H 10.368710 10.130691 6.319745 9.208400 4.942875 46 47 48 46 H 0.000000 47 H 4.942156 0.000000 48 H 2.477716 4.288293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887847 0.0627532 0.0605962 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.7431787279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.7033268315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000592 -0.001113 -0.001924 Rot= 1.000000 0.000095 0.000025 -0.000028 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3338 2805. 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 3062 370. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55053868 A.U. after 9 cycles NFock= 9 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 -0.000094096 0.000032168 -0.000009819 2 9 0.000025287 -0.000019634 0.000048674 3 9 0.000116942 0.000017766 0.000036577 4 8 -0.000111332 -0.000030641 0.000024998 5 7 0.000075193 -0.000030784 0.000050975 6 7 0.000012159 -0.000095079 0.000157820 7 7 -0.000074484 0.000051021 0.000081208 8 7 0.000202576 -0.000170996 -0.000077076 9 7 -0.000119355 -0.000039498 0.000042905 10 6 0.000120914 -0.000121245 -0.000043107 11 6 0.000019171 0.000054343 -0.000031672 12 6 -0.000104486 0.000046770 -0.000012071 13 6 -0.000025700 0.000006407 -0.000167641 14 6 0.000008241 0.000017438 -0.000078876 15 6 0.000065226 0.000035430 -0.000065235 16 6 -0.000021756 -0.000011100 0.000017604 17 6 0.000074586 0.000035578 0.000142864 18 6 -0.000062033 0.000085454 -0.000061537 19 6 0.000035307 0.000001332 -0.000007553 20 6 -0.000032055 -0.000030796 0.000065631 21 6 -0.000009385 0.000058193 0.000000755 22 6 0.000061956 -0.000052508 0.000018558 23 6 -0.000139911 -0.000002256 -0.000108430 24 6 0.000045779 -0.000017058 -0.000035633 25 6 -0.000132093 0.000125164 -0.000042784 26 6 -0.000015295 0.000060486 -0.000126797 27 6 -0.000025957 -0.000032977 0.000045525 28 6 -0.000145643 -0.000014106 -0.000062462 29 6 0.000042632 -0.000049124 0.000192149 30 6 0.000019393 0.000008684 -0.000036299 31 6 0.000210207 0.000076101 -0.000060385 32 1 0.000023479 -0.000082034 0.000018499 33 1 0.000027597 -0.000026583 0.000006141 34 1 -0.000065798 -0.000021440 0.000040805 35 1 -0.000010007 0.000021389 0.000054291 36 1 -0.000028499 -0.000001813 -0.000008236 37 1 0.000014220 -0.000011734 -0.000011021 38 1 0.000040128 0.000049106 -0.000058561 39 1 0.000050085 -0.000009204 0.000005761 40 1 -0.000000906 -0.000001868 -0.000028334 41 1 -0.000019146 0.000006809 0.000021423 42 1 -0.000037191 0.000054659 0.000046323 43 1 -0.000003578 0.000004384 -0.000023165 44 1 -0.000004707 0.000022142 -0.000003432 45 1 -0.000014064 -0.000011502 0.000043365 46 1 -0.000062361 -0.000014658 0.000031223 47 1 0.000034118 0.000016265 -0.000032095 48 1 0.000034641 0.000011548 -0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210207 RMS 0.000065408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178590 RMS 0.000045781 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.58D-06 DEPred=-7.95D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 5.5332D-01 1.0155D-01 Trust test= 1.08D+00 RLast= 3.38D-02 DXMaxT set to 3.29D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00327 0.00354 0.00437 0.00745 Eigenvalues --- 0.01089 0.01186 0.01313 0.01462 0.01670 Eigenvalues --- 0.01720 0.01724 0.01739 0.01791 0.01841 Eigenvalues --- 0.02023 0.02110 0.02121 0.02179 0.02188 Eigenvalues --- 0.02194 0.02223 0.02225 0.02227 0.02232 Eigenvalues --- 0.02257 0.02261 0.02282 0.02286 0.02293 Eigenvalues --- 0.02314 0.02316 0.02329 0.02345 0.02428 Eigenvalues --- 0.02521 0.02580 0.02592 0.03977 0.04486 Eigenvalues --- 0.04802 0.05453 0.05556 0.05676 0.05772 Eigenvalues --- 0.05894 0.06425 0.07507 0.09178 0.12634 Eigenvalues --- 0.15163 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16043 0.16226 0.16617 Eigenvalues --- 0.16866 0.17297 0.18460 0.21996 0.22098 Eigenvalues --- 0.22412 0.22896 0.23334 0.23648 0.23828 Eigenvalues --- 0.24031 0.24372 0.24648 0.24888 0.24981 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25029 Eigenvalues --- 0.26778 0.27218 0.28916 0.29676 0.29967 Eigenvalues --- 0.30512 0.31977 0.33082 0.33913 0.34576 Eigenvalues --- 0.34948 0.34972 0.34979 0.35258 0.35463 Eigenvalues --- 0.35843 0.35932 0.35948 0.35985 0.36035 Eigenvalues --- 0.36045 0.36143 0.36224 0.36337 0.36460 Eigenvalues --- 0.36610 0.38846 0.41304 0.42135 0.42881 Eigenvalues --- 0.43470 0.43900 0.45293 0.46092 0.46457 Eigenvalues --- 0.47209 0.47353 0.47980 0.48055 0.48073 Eigenvalues --- 0.48424 0.48839 0.48938 0.49630 0.52642 Eigenvalues --- 0.53102 0.53798 0.55560 0.57164 0.60612 Eigenvalues --- 0.62167 0.66200 1.28595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.05141320D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29511 -0.72172 -0.37657 -0.19682 Iteration 1 RMS(Cart)= 0.01807382 RMS(Int)= 0.00008483 Iteration 2 RMS(Cart)= 0.00017607 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29725 -0.00001 -0.00137 0.00042 -0.00095 3.29630 R2 3.23467 0.00009 -0.00089 0.00074 -0.00015 3.23452 R3 2.55773 0.00006 -0.00085 0.00047 -0.00037 2.55736 R4 2.52970 -0.00012 0.00153 -0.00088 0.00065 2.53035 R5 2.65473 -0.00000 0.00040 -0.00029 0.00011 2.65484 R6 1.83576 0.00004 -0.00000 0.00011 0.00011 1.83588 R7 2.55081 0.00008 -0.00036 0.00024 -0.00012 2.55069 R8 2.72847 0.00008 0.00111 -0.00012 0.00099 2.72946 R9 2.53222 0.00002 -0.00079 0.00042 -0.00037 2.53185 R10 2.44522 -0.00013 0.00099 -0.00067 0.00032 2.44554 R11 2.59872 -0.00011 0.00003 -0.00041 -0.00039 2.59833 R12 2.49553 0.00002 0.00005 0.00006 0.00011 2.49564 R13 2.49342 -0.00006 0.00088 -0.00059 0.00028 2.49370 R14 2.55446 -0.00013 0.00020 -0.00049 -0.00029 2.55417 R15 2.19055 -0.00013 0.00017 -0.00022 -0.00004 2.19051 R16 2.93620 0.00000 -0.00165 0.00050 -0.00114 2.93506 R17 2.91622 0.00012 0.00005 0.00053 0.00057 2.91680 R18 2.88444 -0.00007 -0.00035 -0.00020 -0.00055 2.88389 R19 2.88372 0.00001 -0.00045 0.00013 -0.00031 2.88341 R20 2.83410 -0.00001 -0.00018 -0.00003 -0.00021 2.83390 R21 2.06179 0.00003 -0.00056 0.00035 -0.00022 2.06157 R22 2.05722 0.00002 -0.00017 0.00015 -0.00002 2.05720 R23 2.05146 0.00006 0.00028 0.00016 0.00043 2.05189 R24 2.62559 0.00003 0.00043 -0.00004 0.00038 2.62597 R25 2.63114 -0.00018 -0.00037 -0.00046 -0.00082 2.63032 R26 2.05414 -0.00004 0.00014 -0.00020 -0.00005 2.05409 R27 2.05747 0.00003 0.00003 0.00012 0.00015 2.05763 R28 2.05702 0.00001 0.00000 0.00006 0.00007 2.05708 R29 2.60807 -0.00000 0.00019 -0.00006 0.00013 2.60821 R30 2.62255 0.00004 0.00043 -0.00003 0.00039 2.62295 R31 2.04029 0.00003 -0.00007 0.00014 0.00007 2.04036 R32 2.58583 0.00001 0.00024 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0.00051 0.00082 2.14000 A56 2.21660 -0.00005 -0.00116 -0.00022 -0.00139 2.21521 A57 1.92452 -0.00003 -0.00015 -0.00001 -0.00016 1.92435 A58 2.10895 0.00003 -0.00058 0.00035 -0.00022 2.10873 A59 2.24971 0.00000 0.00073 -0.00035 0.00039 2.25010 A60 2.06793 0.00000 -0.00049 0.00020 -0.00029 2.06763 A61 2.08414 0.00003 -0.00046 0.00033 -0.00012 2.08401 A62 2.13112 -0.00003 0.00094 -0.00053 0.00042 2.13154 A63 2.12583 0.00011 -0.00039 0.00084 0.00045 2.12628 A64 2.08165 -0.00008 0.00063 -0.00073 -0.00010 2.08155 A65 2.07571 -0.00003 -0.00023 -0.00012 -0.00035 2.07536 A66 2.00604 -0.00013 0.00153 -0.00105 0.00047 2.00651 A67 2.12254 0.00007 -0.00073 0.00060 -0.00013 2.12241 A68 2.15459 0.00006 -0.00080 0.00045 -0.00035 2.15425 A69 2.10816 0.00002 0.00014 0.00008 0.00022 2.10838 A70 2.09843 -0.00002 0.00020 -0.00027 -0.00007 2.09836 A71 2.07656 0.00000 -0.00034 0.00019 -0.00015 2.07641 A72 2.10749 -0.00002 0.00050 -0.00034 0.00017 2.10766 A73 2.07158 -0.00005 0.00075 -0.00083 -0.00008 2.07151 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0.00000 0.00048 -0.00010 0.00039 3.14013 D116 -0.00058 0.00000 0.00018 -0.00004 0.00014 -0.00044 D117 -0.00063 0.00000 0.00025 -0.00008 0.00017 -0.00046 D118 -3.14019 -0.00000 0.00053 -0.00019 0.00034 -3.13985 D119 3.13612 0.00000 0.00008 0.00006 0.00014 3.13626 D120 -0.00344 0.00000 0.00036 -0.00005 0.00031 -0.00313 D121 0.00170 -0.00000 -0.00023 -0.00001 -0.00024 0.00146 D122 3.14126 -0.00000 -0.00051 0.00010 -0.00041 3.14085 D123 -3.14116 -0.00000 0.00008 -0.00007 0.00001 -3.14116 D124 -0.00160 -0.00000 -0.00021 0.00004 -0.00016 -0.00177 Item Value Threshold Converged? Maximum Force 0.000179 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.099996 0.000006 NO RMS Displacement 0.018063 0.000004 NO Predicted change in Energy=-5.218334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734953 -1.620900 2.602939 2 9 0 -3.549872 -0.915439 1.750241 3 9 0 -6.935995 -0.945662 -1.471294 4 8 0 -0.783731 0.278108 -1.231279 5 7 0 -2.138680 1.989070 0.781448 6 7 0 1.550774 -1.055308 0.245471 7 7 0 -1.915091 2.717875 -0.332432 8 7 0 -3.733990 3.481421 0.756729 9 7 0 8.617672 0.863084 -1.730821 10 6 0 -1.500201 -0.203506 -0.122944 11 6 0 -0.872941 -1.567939 0.273523 12 6 0 -1.352147 0.804754 1.036320 13 6 0 -2.969881 -0.404520 -0.481536 14 6 0 -0.782280 -2.499053 -0.931873 15 6 0 0.481662 -1.391899 0.892361 16 6 0 -3.929023 -0.754286 0.461180 17 6 0 -3.414319 -0.246314 -1.791057 18 6 0 2.643340 -0.953793 1.074061 19 6 0 -5.263879 -0.941830 0.164620 20 6 0 -4.745175 -0.425305 -2.142252 21 6 0 -3.232043 2.447663 1.405390 22 6 0 2.386166 -1.223132 2.390902 23 6 0 -5.647207 -0.769962 -1.153351 24 6 0 3.934999 -0.571764 0.494387 25 6 0 -2.897118 3.600211 -0.297966 26 6 0 5.114356 -0.588821 1.245554 27 6 0 3.993147 -0.179230 -0.846097 28 6 0 6.319028 -0.219384 0.679382 29 6 0 5.193499 0.191229 -1.422829 30 6 0 6.365315 0.174071 -0.661717 31 6 0 7.608457 0.554556 -1.251278 32 1 0 -1.534481 -1.999851 1.025829 33 1 0 -0.302767 1.085207 1.108739 34 1 0 -1.678290 0.386396 1.983738 35 1 0 -0.099190 -2.080082 -1.666288 36 1 0 -1.761142 -2.627530 -1.391126 37 1 0 -0.411392 -3.475382 -0.624970 38 1 0 -1.005632 1.219424 -1.323490 39 1 0 -2.685991 0.017149 -2.543326 40 1 0 -5.973885 -1.207889 0.932022 41 1 0 -5.083872 -0.301890 -3.159802 42 1 0 -3.612673 2.004784 2.310502 43 1 0 3.061233 -1.206087 3.228851 44 1 0 -3.004663 4.354937 -1.058580 45 1 0 5.096161 -0.901739 2.280028 46 1 0 3.080464 -0.168883 -1.423326 47 1 0 7.226592 -0.236850 1.265059 48 1 0 5.231328 0.495107 -2.458862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425437 0.000000 3 F 8.711990 4.673867 0.000000 4 O 4.540249 4.238579 6.277386 0.000000 5 N 4.960593 3.371378 6.058195 2.968898 0.000000 6 N 2.557952 5.319820 8.659362 3.067361 4.813272 7 N 5.870614 4.495665 6.318860 2.835554 1.349769 8 N 7.029482 4.511468 5.900507 4.787214 2.184659 9 N 9.332145 12.780065 15.660635 9.432821 11.103084 10 C 3.799389 2.866500 5.649487 1.404880 2.456211 11 C 2.830955 3.126086 6.339736 2.383334 3.809515 12 C 3.562875 2.880753 6.366431 2.396343 1.444368 13 C 4.971857 2.361833 4.123411 2.409844 2.831130 14 C 3.945636 4.166669 6.369631 2.793254 4.991847 15 C 1.744326 4.149245 7.797925 2.983285 4.278954 16 C 5.204885 1.353294 3.579519 3.717946 3.291489 17 C 6.197834 3.606507 3.604656 2.740139 3.638953 18 C 2.534649 6.230134 9.911739 4.310103 5.622614 19 C 6.510954 2.335104 2.339274 4.848558 4.328686 20 C 7.346978 4.101278 2.349606 4.125252 4.601200 21 C 5.807271 3.395643 5.788715 4.201575 1.339796 22 C 1.711632 5.978434 10.094366 5.042039 5.777787 23 C 7.454245 3.584805 1.339005 4.975734 4.864716 24 C 3.973282 7.597274 11.053606 5.095745 6.597716 25 C 6.990508 5.001233 6.193076 4.046461 2.082340 26 C 4.699666 8.685058 12.357976 6.455517 7.711515 27 C 4.958840 8.011249 10.973807 4.814154 6.704456 28 C 6.070108 9.951201 13.447993 7.372062 8.741883 29 C 6.274492 9.366943 12.182754 5.980929 7.864599 30 C 6.751362 10.262334 13.372886 7.172453 8.814471 31 C 8.175125 11.648103 14.623274 8.396764 10.059647 32 H 2.789482 2.400526 6.043450 3.293518 4.041815 33 H 3.260754 3.867531 7.401399 2.521591 2.072358 34 H 3.199435 2.291749 6.430792 3.338906 2.055730 35 H 4.374122 4.993623 6.933025 2.493770 5.168069 36 H 4.816259 3.999875 5.441894 3.069791 5.116211 37 H 3.895203 4.695210 7.048843 3.820332 5.900998 38 H 5.149167 4.525330 6.314954 0.971504 2.511358 39 H 6.392974 4.477804 4.487627 2.325545 3.904119 40 H 6.926114 2.575044 2.601989 5.815992 4.995199 41 H 8.295040 5.180552 2.587636 4.748348 5.427347 42 H 5.668594 2.974144 5.835373 4.850622 2.123889 43 H 2.444466 6.780669 11.050056 6.072837 6.575554 44 H 7.943682 5.996964 6.612265 4.645740 3.119768 45 H 4.431885 8.662260 12.603457 6.949421 7.933817 46 H 4.880635 7.388520 10.046648 3.894700 6.062777 47 H 6.771034 10.808703 14.441915 8.406079 9.638306 48 H 7.093427 9.839494 12.292064 6.142880 8.188318 6 7 8 9 10 6 N 0.000000 7 N 5.155880 0.000000 8 N 6.983697 2.253368 0.000000 9 N 7.584656 10.785863 12.868844 0.000000 10 C 3.189004 2.958122 4.397991 10.300206 0.000000 11 C 2.477493 4.452130 5.823670 9.999950 1.553165 12 C 3.537262 2.418764 3.593869 10.346873 1.543503 13 C 4.624757 3.299116 4.149422 11.723434 1.526091 14 C 2.985579 5.372050 6.879682 10.015058 2.537579 15 C 1.294126 4.912716 6.445103 8.840854 2.524065 16 C 5.492297 4.091655 4.250482 12.839016 2.558073 17 C 5.427160 3.627904 4.526523 12.083178 2.539346 18 C 1.374980 6.019855 7.774455 6.845513 4.377749 19 C 6.816077 4.985467 4.717659 14.126142 3.846178 20 C 6.762921 4.600479 4.968812 13.431117 3.828401 21 C 6.040825 2.197135 1.319609 12.359712 3.516217 22 C 2.308445 6.438081 7.890478 7.757098 4.739505 23 C 7.338191 5.173742 5.038160 14.369658 4.310484 24 C 2.445465 6.762315 8.678163 5.379384 5.482527 25 C 6.461650 1.320637 1.351609 11.922052 4.055894 26 C 3.730536 7.927005 9.751874 4.820794 6.765621 27 C 2.814999 6.600329 8.699314 4.822384 5.540795 28 C 4.860380 8.800680 10.712847 3.502083 7.860300 29 C 4.196013 7.622660 9.760937 3.503029 6.830163 30 C 5.051155 8.668592 10.721311 2.586665 7.892983 31 C 6.444179 9.809291 11.884853 1.159166 9.209530 32 H 3.319626 4.924091 5.912241 10.902372 2.132536 33 H 2.960177 2.709643 4.199886 9.364117 2.147480 34 H 3.940423 3.294922 3.912880 10.955912 2.194951 35 H 2.725319 5.300666 7.071994 9.200547 2.804689 36 H 4.014863 5.451412 6.769394 10.955344 2.748139 37 H 3.234892 6.379900 7.832360 10.078155 3.484639 38 H 3.764473 2.013620 4.109486 9.638510 1.926302 39 H 5.184374 3.574390 4.897943 11.364355 2.704263 40 H 7.557456 5.786560 5.199758 14.976422 4.704848 41 H 7.495468 5.210967 5.610244 13.825030 4.698391 42 H 6.347417 3.221084 2.146948 12.931246 3.906500 43 H 3.347354 7.269389 8.617376 7.730061 5.748598 44 H 7.191891 2.096290 2.142497 12.154161 4.890626 45 H 4.090572 8.311691 9.975174 5.621615 7.055055 46 H 2.431169 5.871881 8.032069 5.640938 4.761794 47 H 5.824461 9.739238 11.585262 3.481416 8.836548 48 H 4.823243 7.780341 9.981734 3.483214 7.159473 11 12 13 14 15 11 C 0.000000 12 C 2.537946 0.000000 13 C 2.514123 2.526518 0.000000 14 C 1.525834 3.887630 3.061938 0.000000 15 C 1.499633 2.865111 3.843911 2.480155 0.000000 16 C 3.168105 3.066216 1.389606 3.858341 4.477344 17 C 3.530976 3.653951 1.391905 3.569406 4.867419 18 C 3.658178 4.365527 5.850627 4.259868 2.213099 19 C 4.436689 4.371735 2.443082 4.869493 5.808908 20 C 4.704868 4.809262 2.431065 4.633571 6.120703 21 C 4.792865 2.523762 3.429894 5.994509 5.366287 22 C 3.901789 4.463429 6.132557 4.765276 2.429247 23 C 5.046420 5.071679 2.784414 5.167816 6.491131 24 C 4.915020 5.490210 6.975511 5.291633 3.571630 25 C 5.579756 3.461480 4.009597 6.486555 6.144444 26 C 6.144204 6.618270 8.268718 6.569665 4.715033 27 C 5.182748 5.751859 6.976203 5.309769 4.101626 28 C 7.328556 7.747463 9.363003 7.630309 5.957767 29 C 6.540181 7.019210 8.239036 6.571803 5.483412 30 C 7.503441 7.927188 9.354844 7.635882 6.283693 31 C 8.874915 9.251385 10.649580 8.934821 7.692535 32 H 1.090938 2.810545 2.622518 2.155830 2.110036 33 H 2.839343 1.088622 3.444090 4.152222 2.607336 34 H 2.718979 1.085814 2.893325 4.198741 3.003136 35 H 2.150314 4.146838 3.528740 1.086975 2.712503 36 H 2.163953 4.223783 2.688898 1.088848 3.430929 37 H 2.158392 4.686627 3.999579 1.088562 2.727773 38 H 3.215191 2.420894 2.684093 3.745707 3.733771 39 H 3.705981 3.900427 2.123529 3.542904 4.880921 40 H 5.155860 5.042031 3.415786 5.665154 6.458291 41 H 5.578758 5.723449 3.413590 5.319293 6.970173 42 H 4.941636 2.858949 3.743448 6.229659 5.505647 43 H 4.933824 5.322461 7.126276 5.809989 3.485383 44 H 6.434221 4.441083 4.794436 7.206400 6.999053 45 H 6.332461 6.785249 8.540170 6.886494 4.843499 46 H 4.523944 5.161964 6.127737 4.537843 3.689438 47 H 8.267852 8.644769 10.346341 8.607329 6.853257 48 H 6.998870 7.460182 8.484042 6.889134 6.111531 16 17 18 19 20 16 C 0.000000 17 C 2.365487 0.000000 18 C 6.603892 6.738298 0.000000 19 C 1.380203 2.780160 7.959356 0.000000 20 C 2.748124 1.388004 8.075526 2.420229 0.000000 21 C 3.410248 4.184257 6.797044 4.142044 4.809291 22 C 6.620065 7.217242 1.368485 7.972368 8.487758 23 C 2.357776 2.380476 8.586520 1.383303 1.382163 24 C 7.866210 7.703352 1.466407 9.212223 9.072967 25 C 4.539028 4.158434 7.301924 5.142537 4.798071 26 C 9.078840 9.059615 2.503704 10.440345 10.426616 27 C 8.049873 7.467797 2.471626 9.343214 8.837355 28 C 10.264321 10.042003 3.769059 11.616826 11.420184 29 C 9.362900 8.626793 3.748179 10.637696 9.983733 30 C 10.396930 9.853597 4.258885 11.711799 11.224715 31 C 11.737080 11.065005 5.686361 13.036141 12.424419 32 H 2.757553 3.813598 4.307058 3.971083 4.777498 33 H 4.117378 4.456851 3.583053 5.441771 5.708377 34 H 2.947056 4.202760 4.615203 4.234362 5.204655 35 H 4.577279 3.790561 4.037266 5.596593 4.954796 36 H 3.411714 2.926282 5.317708 4.187015 3.783971 37 H 4.577971 4.561163 4.310048 5.530729 5.512421 38 H 3.953074 2.858107 4.877102 5.001816 4.166496 39 H 3.341751 1.079714 6.513831 3.859808 2.144030 40 H 2.146837 3.858908 8.622141 1.078797 3.401959 41 H 3.827511 2.159620 8.835179 3.390237 1.079516 42 H 3.336545 4.682902 7.029912 4.001727 5.197586 43 H 7.531787 8.249449 2.209390 8.875068 9.507806 44 H 5.410015 4.677162 8.039323 5.886936 5.201388 45 H 9.207818 9.456828 2.733752 10.573883 10.799789 46 H 7.281962 6.505646 2.654073 8.529190 7.862775 47 H 11.196505 11.071085 4.642918 12.558656 12.448634 48 H 9.695342 8.703038 4.612866 10.913148 10.023872 21 22 23 24 25 21 C 0.000000 22 C 6.783085 0.000000 23 C 4.767943 8.792165 0.000000 24 C 7.830285 2.533758 9.724864 0.000000 25 C 2.083739 7.642496 5.233840 8.044316 0.000000 26 C 8.883027 3.026086 11.027185 1.398366 9.171378 27 C 8.010814 3.761686 9.663322 1.397985 7.877841 28 C 9.942997 4.405021 12.118285 2.417021 10.024064 29 C 9.169519 4.942274 10.886570 2.416960 8.851246 30 C 10.077274 5.206177 12.059585 2.792720 9.882481 31 C 11.320698 6.610444 13.322033 4.220218 10.979614 32 H 4.775580 4.223528 4.814143 5.677769 5.913536 33 H 3.244218 3.768651 6.092761 4.591475 3.877464 34 H 2.645271 4.390463 5.189489 5.886021 4.125570 35 H 6.304796 4.834475 5.723636 4.818528 6.478151 36 H 5.978431 5.785865 4.313768 6.342504 6.424189 37 H 6.867380 4.689824 5.917114 5.345566 7.506650 38 H 3.729915 5.591697 5.052803 5.560833 3.208982 39 H 4.668826 7.184127 3.364576 7.308353 4.233740 40 H 4.594000 8.486402 2.155755 9.938922 5.839280 41 H 5.641834 9.352030 2.135950 9.734781 5.310215 42 H 1.077148 6.812633 4.882296 8.179500 3.140305 43 H 7.502015 1.076181 9.758628 2.939919 8.428576 44 H 3.124187 8.489689 5.766853 8.651185 1.076898 45 H 9.019007 2.731238 11.279425 2.155388 9.529225 46 H 7.395654 4.017689 8.752510 2.137795 7.155696 47 H 10.798582 5.066557 13.109829 3.397159 10.938720 48 H 9.506501 5.879412 11.029382 3.397111 8.965644 26 27 28 29 30 26 C 0.000000 27 C 2.408294 0.000000 28 C 1.381401 2.781802 0.000000 29 C 2.781188 1.382282 2.419651 0.000000 30 C 2.405116 2.405410 1.398391 1.397404 0.000000 31 C 3.709720 3.711210 2.447255 2.448155 1.427499 32 H 6.800465 6.113382 8.060253 7.487487 8.365436 33 H 5.671535 4.886211 6.762727 6.116941 6.959023 34 H 6.901884 6.363418 8.125601 7.672305 8.470129 35 H 6.154978 4.586194 7.082223 5.764606 6.919551 36 H 7.640740 6.277187 8.681896 7.504228 8.626721 37 H 6.508840 5.505769 7.589560 6.745029 7.696988 38 H 6.879244 5.212670 7.728668 6.284606 7.474060 39 H 8.692999 6.894203 9.567244 7.960664 9.246146 40 H 11.109935 10.176521 12.335181 11.498405 12.518214 41 H 11.112756 9.368060 12.032134 10.434778 11.728207 42 H 9.166348 8.519538 10.307577 9.735266 10.570991 43 H 2.920583 4.304429 4.252835 5.304449 5.287563 44 H 9.781015 8.341053 10.529774 9.202119 10.268088 45 H 1.080919 3.392834 2.126753 3.862021 3.379643 46 H 3.381714 1.079949 3.861635 2.143501 3.389382 47 H 2.141449 3.862055 1.080276 3.397272 2.150144 48 H 3.861512 2.142155 3.397376 1.080341 2.149121 31 32 33 34 35 31 C 0.000000 32 H 9.762352 0.000000 33 H 8.272771 3.322886 0.000000 34 H 9.835511 2.575353 1.773703 0.000000 35 H 8.156064 3.051883 4.214412 4.679718 0.000000 36 H 9.896192 2.507394 4.707505 4.525519 1.771299 37 H 8.997258 2.482671 4.880217 4.829463 1.768807 38 H 8.640011 4.020287 2.535305 3.476227 3.438879 39 H 10.389122 4.258301 4.489776 4.652538 3.443706 40 H 13.869140 4.510468 6.119730 4.701063 6.482591 41 H 12.863560 5.744628 6.557701 6.207071 5.499055 42 H 11.861838 4.691094 3.639414 2.543186 6.696682 43 H 6.621833 5.157902 4.589270 5.152609 5.891903 44 H 11.274677 6.847592 4.763260 5.173421 7.086645 45 H 4.571931 6.836979 5.870971 6.902193 6.629750 46 H 4.588647 5.536111 4.407987 5.878959 3.717783 47 H 2.665351 8.939899 7.646144 8.955549 8.102924 48 H 2.666934 8.008998 6.610764 8.215310 5.972787 36 37 38 39 40 36 H 0.000000 37 H 1.768523 0.000000 38 H 3.921024 4.783541 0.000000 39 H 3.029396 4.588209 2.399390 0.000000 40 H 5.015935 6.205407 5.971827 4.938523 0.000000 41 H 4.424630 6.191001 4.724244 2.496329 4.284388 42 H 6.211968 6.992668 4.540853 5.326263 4.218625 43 H 6.827883 5.662222 6.568584 8.236803 9.322488 44 H 7.100125 8.259962 3.727967 4.595914 6.612398 45 H 7.967330 6.737641 7.397064 9.201685 11.156020 46 H 5.430206 4.874769 4.316659 5.877160 9.413206 47 H 9.672127 8.508767 8.751619 10.622035 13.240334 48 H 7.732112 7.139204 6.380703 7.932182 11.830262 41 42 43 44 45 41 H 0.000000 42 H 6.116321 0.000000 43 H 10.391111 7.462846 0.000000 44 H 5.515820 4.152542 9.279124 0.000000 45 H 11.557882 9.181100 2.265795 10.217745 0.000000 46 H 8.348019 7.966453 4.766437 7.591229 4.279597 47 H 13.081710 11.117893 4.705967 11.452615 2.451729 48 H 10.369661 10.160822 6.320874 9.202751 4.942320 46 47 48 46 H 0.000000 47 H 4.941904 0.000000 48 H 2.477787 4.287706 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882224 0.0627109 0.0605644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.9133490227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.8735228149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000915 -0.003135 -0.001147 Rot= 1.000000 0.000481 -0.000081 -0.000034 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3229 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2198 2175. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55053626 A.U. after 10 cycles NFock= 10 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 -0.000061440 -0.000032498 0.000154248 2 9 -0.000049458 -0.000018199 0.000089557 3 9 0.000334750 0.000054056 0.000085035 4 8 -0.000135417 -0.000347806 0.000109496 5 7 0.000097859 -0.000561384 0.000162419 6 7 -0.000241513 -0.000197311 0.000243985 7 7 -0.000430796 0.000325289 0.000050921 8 7 0.000524311 -0.000341289 -0.000081596 9 7 -0.000054565 -0.000004290 0.000090074 10 6 0.000231095 0.000297884 -0.000420647 11 6 0.000042246 -0.000099821 0.000215124 12 6 0.000079382 0.000077936 -0.000001342 13 6 -0.000087907 0.000027349 0.000285997 14 6 -0.000046713 -0.000085432 -0.000197820 15 6 0.000075493 0.000110013 -0.000300616 16 6 -0.000056257 0.000086475 -0.000047608 17 6 -0.000170247 0.000034792 -0.000199788 18 6 0.000047176 0.000026157 0.000119894 19 6 0.000220253 0.000028890 0.000100493 20 6 0.000177700 -0.000002984 0.000072390 21 6 -0.000371679 0.000018483 0.000060624 22 6 0.000080207 0.000046093 -0.000065573 23 6 -0.000545549 -0.000071619 -0.000236401 24 6 0.000136369 -0.000068426 0.000146337 25 6 -0.000143017 0.000399374 -0.000200222 26 6 0.000066776 0.000048333 -0.000050376 27 6 0.000064870 0.000100602 -0.000347489 28 6 -0.000187314 -0.000069018 0.000121616 29 6 -0.000117028 -0.000064695 0.000173870 30 6 0.000089976 0.000071840 -0.000108842 31 6 0.000005773 -0.000005369 -0.000119263 32 1 0.000102361 -0.000107401 -0.000010744 33 1 0.000021792 0.000040351 0.000008180 34 1 -0.000033997 -0.000053928 -0.000086697 35 1 -0.000007348 0.000007338 0.000073814 36 1 0.000021718 -0.000013484 0.000006540 37 1 -0.000017709 0.000013574 -0.000001004 38 1 0.000232090 0.000259436 -0.000053575 39 1 0.000045754 0.000006729 0.000066086 40 1 -0.000027644 -0.000008981 -0.000005928 41 1 -0.000054432 0.000004508 -0.000016907 42 1 0.000014542 0.000034594 0.000101432 43 1 0.000054487 -0.000005073 -0.000007876 44 1 0.000011710 0.000011410 -0.000031538 45 1 -0.000006906 -0.000004847 0.000042500 46 1 0.000014489 0.000000959 0.000048786 47 1 0.000035661 0.000007208 0.000010506 48 1 0.000018098 0.000024184 -0.000048071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561384 RMS 0.000158651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472902 RMS 0.000104772 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 2.42D-06 DEPred=-5.22D-06 R=-4.64D-01 Trust test=-4.64D-01 RLast= 7.10D-02 DXMaxT set to 1.65D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00151 0.00334 0.00432 0.00632 0.00720 Eigenvalues --- 0.01073 0.01180 0.01314 0.01456 0.01702 Eigenvalues --- 0.01720 0.01736 0.01787 0.01839 0.01928 Eigenvalues --- 0.02020 0.02104 0.02121 0.02173 0.02186 Eigenvalues --- 0.02193 0.02223 0.02225 0.02227 0.02231 Eigenvalues --- 0.02257 0.02261 0.02282 0.02287 0.02294 Eigenvalues --- 0.02314 0.02318 0.02331 0.02358 0.02426 Eigenvalues --- 0.02524 0.02587 0.02593 0.03970 0.04801 Eigenvalues --- 0.04915 0.05455 0.05672 0.05693 0.05793 Eigenvalues --- 0.05890 0.06447 0.07586 0.09152 0.12650 Eigenvalues --- 0.14209 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16020 0.16313 0.16790 Eigenvalues --- 0.16870 0.17607 0.18544 0.21989 0.22103 Eigenvalues --- 0.22412 0.22828 0.23251 0.23640 0.23893 Eigenvalues --- 0.24012 0.24160 0.24697 0.24924 0.24985 Eigenvalues --- 0.24999 0.25000 0.25000 0.25002 0.25304 Eigenvalues --- 0.26797 0.27989 0.28836 0.29816 0.30019 Eigenvalues --- 0.30538 0.32237 0.33125 0.34549 0.34770 Eigenvalues --- 0.34964 0.34973 0.35021 0.35368 0.35547 Eigenvalues --- 0.35860 0.35935 0.35965 0.36011 0.36035 Eigenvalues --- 0.36057 0.36143 0.36263 0.36361 0.36463 Eigenvalues --- 0.37362 0.38778 0.41299 0.42138 0.42894 Eigenvalues --- 0.43478 0.43898 0.45412 0.46073 0.46314 Eigenvalues --- 0.47226 0.47361 0.47998 0.48030 0.48344 Eigenvalues --- 0.48570 0.48840 0.49391 0.49867 0.52830 Eigenvalues --- 0.53269 0.54242 0.55805 0.57740 0.60957 Eigenvalues --- 0.61888 0.67242 1.28666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.18434458D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42898 1.28960 -0.38377 -0.30743 -0.02738 Iteration 1 RMS(Cart)= 0.00766542 RMS(Int)= 0.00001718 Iteration 2 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00018 -0.00012 0.00043 0.00031 3.29661 R2 3.23452 0.00014 -0.00030 0.00046 0.00016 3.23468 R3 2.55736 0.00007 -0.00017 0.00030 0.00013 2.55749 R4 2.53035 -0.00035 0.00031 -0.00060 -0.00029 2.53006 R5 2.65484 -0.00002 -0.00005 0.00004 -0.00001 2.65483 R6 1.83588 0.00020 -0.00006 0.00010 0.00004 1.83592 R7 2.55069 0.00037 -0.00025 0.00043 0.00018 2.55088 R8 2.72946 0.00007 -0.00001 -0.00018 -0.00019 2.72927 R9 2.53185 0.00015 -0.00006 0.00019 0.00013 2.53198 R10 2.44554 -0.00027 0.00023 -0.00040 -0.00017 2.44537 R11 2.59833 0.00008 0.00011 -0.00002 0.00008 2.59842 R12 2.49564 -0.00005 0.00002 -0.00006 -0.00004 2.49560 R13 2.49370 -0.00009 0.00008 -0.00018 -0.00010 2.49360 R14 2.55417 -0.00017 0.00015 -0.00017 -0.00002 2.55416 R15 2.19051 -0.00009 0.00009 -0.00010 -0.00002 2.19049 R16 2.93506 0.00038 -0.00038 0.00090 0.00052 2.93558 R17 2.91680 -0.00008 -0.00040 0.00032 -0.00008 2.91672 R18 2.88389 0.00014 0.00010 0.00006 0.00016 2.88405 R19 2.88341 0.00013 -0.00011 0.00026 0.00015 2.88356 R20 2.83390 0.00006 -0.00007 0.00015 0.00009 2.83398 R21 2.06157 -0.00003 -0.00012 0.00018 0.00006 2.06164 R22 2.05720 0.00003 -0.00006 0.00009 0.00003 2.05723 R23 2.05189 -0.00005 -0.00004 -0.00006 -0.00010 2.05179 R24 2.62597 0.00004 -0.00002 -0.00006 -0.00007 2.62590 R25 2.63032 0.00014 0.00021 -0.00004 0.00017 2.63049 R26 2.05409 -0.00006 0.00012 -0.00015 -0.00003 2.05405 R27 2.05763 -0.00002 -0.00006 0.00003 -0.00003 2.05760 R28 2.05708 -0.00002 -0.00002 0.00000 -0.00002 2.05707 R29 2.60821 -0.00005 0.00002 -0.00007 -0.00005 2.60816 R30 2.62295 -0.00005 -0.00000 -0.00010 -0.00010 2.62285 R31 2.04036 -0.00001 -0.00007 0.00006 -0.00001 2.04036 R32 2.58606 -0.00009 0.00002 -0.00010 -0.00008 2.58599 R33 2.77111 0.00008 -0.00005 0.00012 0.00007 2.77118 R34 2.61406 0.00014 -0.00006 0.00017 0.00010 2.61417 R35 2.03863 0.00002 0.00002 -0.00000 0.00002 2.03865 R36 2.61191 0.00002 0.00004 0.00003 0.00008 2.61199 R37 2.03999 0.00003 0.00000 0.00004 0.00004 2.04003 R38 2.03551 0.00006 -0.00007 0.00011 0.00003 2.03555 R39 2.03369 0.00003 0.00002 0.00002 0.00004 2.03372 R40 2.64253 -0.00004 0.00014 -0.00018 -0.00004 2.64249 R41 2.64181 0.00021 0.00008 0.00013 0.00021 2.64202 R42 2.03504 0.00003 -0.00008 0.00011 0.00003 2.03507 R43 2.61047 -0.00011 0.00005 -0.00013 -0.00008 2.61039 R44 2.04264 0.00004 -0.00011 0.00015 0.00004 2.04268 R45 2.61213 -0.00013 -0.00001 -0.00011 -0.00012 2.61201 R46 2.04081 -0.00004 -0.00005 0.00001 -0.00004 2.04077 R47 2.64258 0.00012 0.00008 0.00002 0.00010 2.64268 R48 2.04142 0.00004 -0.00004 0.00008 0.00003 2.04146 R49 2.64071 -0.00001 0.00011 -0.00010 0.00001 2.64073 R50 2.04155 0.00005 -0.00005 0.00010 0.00006 2.04161 R51 2.69758 -0.00003 -0.00014 0.00009 -0.00005 2.69753 A1 1.55889 0.00001 -0.00002 0.00003 0.00001 1.55889 A2 1.86561 0.00037 -0.00087 0.00131 0.00044 1.86604 A3 2.09226 0.00047 -0.00002 0.00017 0.00015 2.09241 A4 1.91206 -0.00028 0.00026 -0.00039 -0.00014 1.91192 A5 2.26904 -0.00019 -0.00033 0.00038 0.00004 2.26908 A6 1.95456 0.00018 -0.00035 0.00058 0.00023 1.95479 A7 1.78855 0.00031 -0.00069 0.00107 0.00038 1.78893 A8 1.78944 0.00042 -0.00093 0.00150 0.00057 1.79001 A9 1.87190 -0.00014 -0.00027 0.00068 0.00041 1.87232 A10 1.89618 0.00020 -0.00034 0.00074 0.00041 1.89659 A11 1.92934 0.00010 0.00063 -0.00058 0.00004 1.92939 A12 1.92132 -0.00001 -0.00005 -0.00053 -0.00058 1.92074 A13 1.91049 0.00017 0.00024 -0.00044 -0.00020 1.91029 A14 1.93360 -0.00031 -0.00021 0.00014 -0.00007 1.93353 A15 1.93737 -0.00003 0.00017 0.00002 0.00019 1.93756 A16 1.94659 0.00000 0.00005 -0.00007 -0.00001 1.94658 A17 1.85348 0.00006 -0.00036 0.00030 -0.00006 1.85342 A18 1.92193 0.00005 -0.00010 0.00022 0.00012 1.92205 A19 1.91687 -0.00003 0.00005 -0.00011 -0.00006 1.91681 A20 1.88563 -0.00005 0.00018 -0.00038 -0.00020 1.88543 A21 1.92928 0.00014 -0.00070 0.00089 0.00019 1.92946 A22 1.90225 0.00012 0.00033 0.00011 0.00045 1.90270 A23 1.88213 -0.00018 -0.00022 -0.00005 -0.00027 1.88185 A24 1.88674 0.00001 0.00059 -0.00052 0.00008 1.88682 A25 1.95502 -0.00012 -0.00005 -0.00035 -0.00040 1.95461 A26 1.90790 0.00004 0.00007 -0.00007 -0.00001 1.90789 A27 2.13940 0.00013 -0.00039 0.00077 0.00038 2.13978 A28 2.11016 -0.00009 0.00047 -0.00077 -0.00030 2.10987 A29 2.03361 -0.00004 -0.00008 0.00000 -0.00008 2.03353 A30 1.91334 -0.00007 0.00050 -0.00072 -0.00022 1.91313 A31 1.93028 0.00003 -0.00010 0.00022 0.00012 1.93040 A32 1.92286 -0.00001 -0.00013 0.00011 -0.00002 1.92284 A33 1.90229 0.00003 -0.00018 0.00028 0.00011 1.90240 A34 1.89872 0.00003 -0.00004 0.00008 0.00004 1.89876 A35 1.89587 -0.00001 -0.00006 0.00003 -0.00003 1.89584 A36 1.98710 -0.00011 0.00020 -0.00037 -0.00017 1.98692 A37 2.11815 0.00008 -0.00023 0.00039 0.00017 2.11832 A38 2.17790 0.00003 0.00003 -0.00003 0.00001 2.17790 A39 2.07464 0.00011 -0.00012 0.00022 0.00010 2.07474 A40 2.04817 -0.00008 -0.00001 -0.00009 -0.00010 2.04807 A41 2.16034 -0.00003 0.00013 -0.00013 -0.00000 2.16034 A42 2.12886 0.00004 0.00001 0.00006 0.00007 2.12892 A43 2.05764 -0.00010 0.00038 -0.00071 -0.00033 2.05731 A44 2.09666 0.00006 -0.00039 0.00065 0.00027 2.09693 A45 1.99986 -0.00004 0.00011 -0.00018 -0.00007 1.99979 A46 2.07251 0.00000 0.00022 -0.00020 0.00001 2.07253 A47 2.21079 0.00004 -0.00033 0.00038 0.00005 2.21084 A48 2.04411 0.00009 -0.00014 0.00029 0.00014 2.04426 A49 2.11436 -0.00002 -0.00004 0.00002 -0.00002 2.11434 A50 2.12471 -0.00007 0.00018 -0.00030 -0.00012 2.12459 A51 2.06790 0.00003 -0.00009 0.00014 0.00005 2.06795 A52 2.12302 0.00003 -0.00014 0.00024 0.00010 2.12313 A53 2.09226 -0.00006 0.00023 -0.00038 -0.00015 2.09211 A54 1.92798 -0.00010 0.00039 -0.00066 -0.00027 1.92771 A55 2.14000 0.00007 -0.00035 0.00029 -0.00006 2.13994 A56 2.21521 0.00003 -0.00004 0.00036 0.00032 2.21553 A57 1.92435 -0.00004 0.00006 -0.00006 0.00001 1.92436 A58 2.10873 0.00007 -0.00017 0.00031 0.00013 2.10886 A59 2.25010 -0.00002 0.00011 -0.00025 -0.00014 2.24996 A60 2.06763 0.00004 -0.00006 0.00016 0.00010 2.06773 A61 2.08401 0.00005 -0.00011 0.00019 0.00008 2.08409 A62 2.13154 -0.00009 0.00018 -0.00035 -0.00018 2.13136 A63 2.12628 -0.00001 -0.00026 0.00021 -0.00005 2.12623 A64 2.08155 -0.00002 0.00021 -0.00025 -0.00003 2.08151 A65 2.07536 0.00003 0.00005 0.00004 0.00008 2.07544 A66 2.00651 -0.00035 0.00095 -0.00150 -0.00055 2.00596 A67 2.12241 0.00015 -0.00048 0.00071 0.00023 2.12264 A68 2.15425 0.00020 -0.00047 0.00079 0.00032 2.15457 A69 2.10838 -0.00003 -0.00003 -0.00003 -0.00006 2.10832 A70 2.09836 0.00001 0.00009 -0.00009 0.00000 2.09836 A71 2.07641 0.00002 -0.00006 0.00012 0.00006 2.07647 A72 2.10766 -0.00004 0.00012 -0.00020 -0.00008 2.10758 A73 2.07151 -0.00001 0.00028 -0.00033 -0.00006 2.07145 A74 2.10402 0.00005 -0.00039 0.00053 0.00014 2.10416 A75 2.09114 0.00003 -0.00018 0.00021 0.00003 2.09116 A76 2.10147 -0.00000 -0.00015 0.00017 0.00002 2.10149 A77 2.09057 -0.00003 0.00033 -0.00037 -0.00004 2.09053 A78 2.09169 0.00003 -0.00030 0.00033 0.00003 2.09172 A79 2.10123 0.00000 -0.00004 0.00007 0.00003 2.10126 A80 2.09026 -0.00003 0.00033 -0.00039 -0.00006 2.09020 A81 2.09214 -0.00002 0.00034 -0.00034 0.00000 2.09214 A82 2.09428 0.00001 -0.00011 0.00008 -0.00003 2.09425 A83 2.09676 0.00000 -0.00023 0.00025 0.00003 2.09679 A84 3.14223 -0.00012 -0.00120 0.00018 -0.00101 3.14122 A85 3.14223 -0.00004 -0.00078 0.00040 -0.00038 3.14185 D1 0.00468 0.00002 0.00025 -0.00004 0.00021 0.00488 D2 -3.12776 0.00002 -0.00034 0.00060 0.00026 -3.12750 D3 -0.00467 -0.00001 -0.00062 0.00059 -0.00004 -0.00470 D4 3.13297 -0.00000 -0.00015 0.00010 -0.00005 3.13292 D5 -2.87485 0.00017 0.00066 0.00030 0.00096 -2.87389 D6 -0.79854 0.00019 0.00026 0.00046 0.00073 -0.79782 D7 1.32663 -0.00000 0.00018 0.00075 0.00093 1.32756 D8 3.02162 0.00002 0.00044 0.00016 0.00059 3.02221 D9 0.01560 0.00003 0.00114 -0.00096 0.00017 0.01578 D10 -1.01852 -0.00010 -0.00075 -0.00047 -0.00122 -1.01974 D11 1.05276 0.00007 -0.00024 -0.00050 -0.00074 1.05202 D12 3.12217 0.00008 -0.00010 -0.00056 -0.00066 3.12151 D13 1.95602 -0.00009 -0.00155 0.00084 -0.00072 1.95530 D14 -2.25589 0.00007 -0.00104 0.00081 -0.00023 -2.25612 D15 -0.18648 0.00008 -0.00091 0.00075 -0.00015 -0.18663 D16 -0.02218 -0.00003 -0.00124 0.00104 -0.00020 -0.02238 D17 3.12150 0.00007 -0.00092 0.00100 0.00008 3.12159 D18 -3.01016 -0.00009 -0.00048 -0.00020 -0.00068 -3.01085 D19 0.13352 0.00001 -0.00016 -0.00024 -0.00040 0.13312 D20 -0.00326 -0.00003 0.00021 -0.00052 -0.00032 -0.00358 D21 3.12881 -0.00003 0.00081 -0.00119 -0.00037 3.12844 D22 -0.00049 0.00002 -0.00072 0.00101 0.00029 -0.00020 D23 -3.13541 0.00001 -0.00010 0.00066 0.00057 -3.13485 D24 -0.00451 -0.00002 -0.00072 0.00063 -0.00009 -0.00460 D25 3.13099 -0.00001 -0.00017 0.00015 -0.00001 3.13098 D26 0.01791 0.00002 0.00072 -0.00058 0.00014 0.01805 D27 -3.12589 -0.00007 0.00038 -0.00054 -0.00016 -3.12604 D28 -0.00819 -0.00000 0.00002 -0.00006 -0.00003 -0.00823 D29 3.13961 -0.00001 -0.00054 0.00044 -0.00011 3.13951 D30 -0.90509 -0.00001 0.00064 0.00052 0.00116 -0.90393 D31 1.24516 0.00004 0.00067 0.00077 0.00144 1.24660 D32 -2.98783 0.00001 0.00070 0.00046 0.00116 -2.98668 D33 -2.96511 -0.00016 0.00122 -0.00048 0.00075 -2.96437 D34 -0.81487 -0.00011 0.00125 -0.00023 0.00103 -0.81384 D35 1.23532 -0.00014 0.00129 -0.00054 0.00075 1.23607 D36 1.18869 0.00012 0.00137 -0.00002 0.00134 1.19003 D37 -2.94426 0.00017 0.00140 0.00023 0.00162 -2.94263 D38 -0.89406 0.00014 0.00143 -0.00009 0.00134 -0.89272 D39 1.27959 0.00032 0.01015 -0.00009 0.01006 1.28965 D40 -0.80110 0.00010 0.00979 -0.00043 0.00936 -0.79174 D41 -2.90419 0.00011 0.00935 0.00022 0.00957 -2.89462 D42 -2.95860 0.00026 0.00960 0.00087 0.01047 -2.94814 D43 1.24389 0.00004 0.00924 0.00053 0.00977 1.25365 D44 -0.85920 0.00005 0.00880 0.00118 0.00998 -0.84923 D45 -0.84298 0.00027 0.00972 0.00006 0.00978 -0.83320 D46 -2.92367 0.00004 0.00936 -0.00028 0.00908 -2.91459 D47 1.25642 0.00005 0.00893 0.00037 0.00929 1.26571 D48 -3.03451 0.00001 0.00330 -0.00008 0.00322 -3.03130 D49 0.11041 -0.00003 0.00302 0.00031 0.00333 0.11374 D50 1.19046 0.00002 0.00310 -0.00029 0.00281 1.19326 D51 -1.94781 -0.00002 0.00282 0.00010 0.00292 -1.94489 D52 -0.93155 0.00012 0.00315 0.00056 0.00371 -0.92783 D53 2.21337 0.00008 0.00287 0.00096 0.00383 2.21720 D54 1.12686 0.00001 -0.00025 0.00102 0.00077 1.12763 D55 -0.97117 -0.00000 -0.00029 0.00099 0.00070 -0.97047 D56 -3.06736 -0.00001 -0.00006 0.00074 0.00067 -3.06668 D57 -1.03750 -0.00001 -0.00036 0.00093 0.00057 -1.03693 D58 -3.13553 -0.00002 -0.00040 0.00090 0.00050 -3.13503 D59 1.05147 -0.00002 -0.00018 0.00065 0.00047 1.05194 D60 -3.11198 0.00004 -0.00055 0.00133 0.00078 -3.11120 D61 1.07318 0.00003 -0.00059 0.00130 0.00071 1.07389 D62 -1.02301 0.00003 -0.00037 0.00105 0.00068 -1.02232 D63 1.86890 -0.00003 0.00285 -0.00185 0.00100 1.86990 D64 -1.26250 -0.00003 0.00220 -0.00113 0.00107 -1.26143 D65 -2.25528 -0.00003 0.00304 -0.00171 0.00132 -2.25396 D66 0.89651 -0.00003 0.00238 -0.00099 0.00139 0.89790 D67 -0.16178 -0.00006 0.00315 -0.00195 0.00120 -0.16058 D68 2.99000 -0.00006 0.00249 -0.00123 0.00126 2.99127 D69 0.00755 -0.00001 0.00018 0.00011 0.00029 0.00785 D70 3.14122 -0.00002 -0.00016 0.00039 0.00023 3.14145 D71 -3.13723 0.00002 0.00045 -0.00027 0.00019 -3.13705 D72 -0.00356 0.00002 0.00012 0.00001 0.00012 -0.00344 D73 3.14012 0.00001 0.00015 -0.00054 -0.00039 3.13973 D74 0.00580 0.00001 0.00040 -0.00109 -0.00068 0.00512 D75 0.00166 -0.00002 -0.00011 -0.00017 -0.00029 0.00137 D76 -3.13266 -0.00002 0.00014 -0.00072 -0.00057 -3.13323 D77 3.13661 -0.00001 -0.00035 0.00041 0.00006 3.13667 D78 -0.00174 -0.00001 -0.00035 0.00042 0.00007 -0.00167 D79 0.00283 -0.00000 -0.00002 0.00013 0.00012 0.00295 D80 -3.13552 -0.00000 -0.00002 0.00014 0.00013 -3.13539 D81 0.00078 0.00001 0.00001 0.00019 0.00020 0.00099 D82 -3.14082 0.00000 0.00030 -0.00031 -0.00001 -3.14083 D83 3.13494 0.00001 -0.00025 0.00074 0.00049 3.13544 D84 -0.00666 -0.00000 0.00003 0.00025 0.00028 -0.00638 D85 0.00398 0.00000 0.00089 -0.00102 -0.00013 0.00385 D86 -3.13324 -0.00001 0.00037 -0.00048 -0.00012 -3.13336 D87 3.13829 0.00000 0.00021 -0.00065 -0.00043 3.13786 D88 0.00106 -0.00001 -0.00031 -0.00011 -0.00042 0.00065 D89 -3.01905 -0.00003 0.00062 -0.00027 0.00034 -3.01870 D90 0.12236 -0.00001 0.00040 0.00033 0.00073 0.12310 D91 0.13010 -0.00003 0.00132 -0.00066 0.00066 0.13076 D92 -3.01167 -0.00001 0.00110 -0.00006 0.00105 -3.01062 D93 3.14125 0.00001 -0.00016 0.00018 0.00002 3.14127 D94 -0.00014 -0.00001 -0.00009 -0.00012 -0.00021 -0.00035 D95 -0.00360 0.00000 -0.00016 0.00017 0.00001 -0.00359 D96 3.13820 -0.00001 -0.00009 -0.00013 -0.00022 3.13798 D97 3.14021 -0.00001 0.00017 -0.00034 -0.00017 3.14004 D98 -0.00159 0.00000 0.00010 -0.00004 0.00006 -0.00153 D99 -0.00137 0.00000 -0.00011 0.00014 0.00003 -0.00134 D100 3.14001 0.00001 -0.00018 0.00045 0.00027 3.14028 D101 -3.13692 0.00001 -0.00008 0.00049 0.00041 -3.13652 D102 0.01452 0.00000 -0.00008 0.00044 0.00037 0.01488 D103 0.00485 -0.00001 0.00013 -0.00012 0.00002 0.00487 D104 -3.12689 -0.00001 0.00014 -0.00016 -0.00002 -3.12692 D105 3.13794 -0.00001 0.00011 -0.00050 -0.00039 3.13755 D106 -0.00151 -0.00000 0.00006 -0.00032 -0.00026 -0.00178 D107 -0.00383 0.00001 -0.00010 0.00008 -0.00001 -0.00384 D108 3.13990 0.00001 -0.00015 0.00026 0.00011 3.14002 D109 -0.00274 0.00000 -0.00010 0.00010 0.00000 -0.00273 D110 -3.13943 -0.00000 0.00000 -0.00006 -0.00005 -3.13948 D111 3.12913 0.00001 -0.00010 0.00014 0.00004 3.12917 D112 -0.00756 0.00000 0.00000 -0.00002 -0.00001 -0.00757 D113 0.00072 -0.00000 0.00002 -0.00004 -0.00001 0.00070 D114 -3.13985 0.00000 -0.00003 0.00010 0.00007 -3.13978 D115 3.14013 -0.00001 0.00008 -0.00022 -0.00014 3.13998 D116 -0.00044 -0.00000 0.00002 -0.00008 -0.00006 -0.00050 D117 -0.00046 0.00000 0.00002 -0.00005 -0.00003 -0.00048 D118 -3.13985 -0.00000 0.00011 -0.00022 -0.00011 -3.13996 D119 3.13626 0.00001 -0.00008 0.00011 0.00003 3.13629 D120 -0.00313 0.00000 0.00001 -0.00006 -0.00005 -0.00318 D121 0.00146 -0.00000 0.00001 0.00002 0.00003 0.00149 D122 3.14085 0.00000 -0.00008 0.00019 0.00012 3.14096 D123 -3.14116 -0.00000 0.00007 -0.00012 -0.00005 -3.14120 D124 -0.00177 -0.00000 -0.00002 0.00005 0.00003 -0.00173 Item Value Threshold Converged? Maximum Force 0.000473 0.000002 NO RMS Force 0.000105 0.000001 NO Maximum Displacement 0.055524 0.000006 NO RMS Displacement 0.007665 0.000004 NO Predicted change in Energy=-9.673627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734862 -1.619335 2.602716 2 9 0 -3.548873 -0.899542 1.750604 3 9 0 -6.935018 -0.939271 -1.470742 4 8 0 -0.781120 0.276621 -1.236750 5 7 0 -2.142383 1.987372 0.781231 6 7 0 1.552058 -1.056202 0.245207 7 7 0 -1.930507 2.718028 -0.333843 8 7 0 -3.746123 3.470522 0.767547 9 7 0 8.620497 0.860950 -1.727667 10 6 0 -1.497384 -0.201794 -0.126906 11 6 0 -0.872092 -1.566657 0.272261 12 6 0 -1.347011 0.807943 1.030719 13 6 0 -2.967748 -0.401360 -0.483861 14 6 0 -0.782131 -2.500251 -0.931371 15 6 0 0.482382 -1.391391 0.891710 16 6 0 -3.927586 -0.744232 0.460622 17 6 0 -3.412037 -0.248796 -1.794200 18 6 0 2.644388 -0.954556 1.074167 19 6 0 -5.262819 -0.930453 0.165047 20 6 0 -4.743200 -0.426938 -2.144458 21 6 0 -3.234328 2.439380 1.412562 22 6 0 2.386492 -1.222732 2.391062 23 6 0 -5.645984 -0.764710 -1.153812 24 6 0 3.936422 -0.573265 0.494750 25 6 0 -2.917159 3.594869 -0.292727 26 6 0 5.115500 -0.590682 1.246310 27 6 0 3.995023 -0.180643 -0.845803 28 6 0 6.320386 -0.221502 0.680526 29 6 0 5.195612 0.189533 -1.422069 30 6 0 6.367188 0.172060 -0.660580 31 6 0 7.610579 0.552400 -1.249641 32 1 0 -1.534599 -1.996289 1.025068 33 1 0 -0.298729 1.094277 1.095894 34 1 0 -1.664267 0.387943 1.980363 35 1 0 -0.097496 -2.083828 -1.665770 36 1 0 -1.760758 -2.627791 -1.391350 37 1 0 -0.413371 -3.476691 -0.622293 38 1 0 -1.000795 1.218338 -1.330422 39 1 0 -2.683069 0.009787 -2.547535 40 1 0 -5.973384 -1.190947 0.933857 41 1 0 -5.081806 -0.307925 -3.162586 42 1 0 -3.606330 1.993958 2.320032 43 1 0 3.061333 -1.205422 3.229213 44 1 0 -3.034045 4.349281 -1.052295 45 1 0 5.096866 -0.903649 2.280782 46 1 0 3.082466 -0.169962 -1.423182 47 1 0 7.227796 -0.239173 1.266470 48 1 0 5.233898 0.493544 -2.458077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426576 0.000000 3 F 8.711062 4.673824 0.000000 4 O 4.542505 4.238879 6.277230 0.000000 5 N 4.960310 3.354425 6.050287 2.975223 0.000000 6 N 2.557885 5.320738 8.659597 3.068605 4.816592 7 N 5.877098 4.477816 6.301866 2.845487 1.349866 8 N 7.025220 4.483610 5.884323 4.796817 2.184469 9 N 9.332056 12.778546 15.661445 9.432541 11.108689 10 C 3.800418 2.867141 5.649569 1.404874 2.456254 11 C 2.831272 3.129808 6.339617 2.383918 3.808387 12 C 3.563292 2.877834 6.366780 2.396654 1.444269 13 C 4.971895 2.361932 4.123411 2.409947 2.826257 14 C 3.945511 4.172544 6.370683 2.793614 4.992199 15 C 1.744491 4.150979 7.797655 2.984802 4.279911 16 C 5.205073 1.353365 3.579505 3.717992 3.278933 17 C 6.197421 3.606637 3.604549 2.740172 3.639411 18 C 2.534696 6.230334 9.911701 4.311639 5.626182 19 C 6.510680 2.335071 2.339259 4.848473 4.316307 20 C 7.346199 4.101375 2.349563 4.125168 4.599217 21 C 5.800353 3.370698 5.781334 4.208873 1.339864 22 C 1.711717 5.978561 10.093782 5.044090 5.779881 23 C 7.453663 3.584925 1.338852 4.975757 4.857322 24 C 3.973382 7.596924 11.053747 5.096626 6.602333 25 C 6.993480 4.977347 6.171656 4.057661 2.082717 26 C 4.699783 8.684530 12.357948 6.456619 7.716186 27 C 4.958908 8.010525 10.974146 4.813883 6.709343 28 C 6.070159 9.950230 13.448007 7.372616 8.746869 29 C 6.274487 9.365786 12.183135 5.980238 7.869747 30 C 6.751392 10.261111 13.373111 7.172253 8.819692 31 C 8.175119 11.646586 14.623556 8.396239 10.064981 32 H 2.789538 2.405526 6.042424 3.293884 4.037130 33 H 3.271470 3.868772 7.400221 2.518430 2.072605 34 H 3.189405 2.293936 6.438357 3.337986 2.055404 35 H 4.373620 4.998614 6.935399 2.494618 5.171464 36 H 4.816396 4.007003 5.443379 3.069072 5.115220 37 H 3.894726 4.701458 7.049131 3.821014 5.900453 38 H 5.151161 4.524470 6.315851 0.971525 2.520657 39 H 6.392291 4.477777 4.487679 2.325246 3.909458 40 H 6.925978 2.574927 2.601956 5.815918 4.980119 41 H 8.294102 5.180669 2.587534 4.748309 5.427918 42 H 5.655240 2.949558 5.835577 4.856105 2.123934 43 H 2.444645 6.780462 11.049319 6.075007 6.577629 44 H 7.949097 5.972557 6.584943 4.657924 3.120175 45 H 4.432035 8.661981 12.603232 6.951028 7.938097 46 H 4.880551 7.387818 10.047093 3.893775 6.067336 47 H 6.771158 10.807731 14.441875 8.406835 9.643298 48 H 7.093462 9.838228 12.292693 6.141590 8.193543 6 7 8 9 10 6 N 0.000000 7 N 5.168014 0.000000 8 N 6.988189 2.252947 0.000000 9 N 7.584888 10.803479 12.882905 0.000000 10 C 3.188664 2.959016 4.398042 10.298708 0.000000 11 C 2.477458 4.454900 5.820527 10.000111 1.553440 12 C 3.535063 2.418868 3.593651 10.342278 1.543462 13 C 4.624825 3.290738 4.142869 11.722964 1.526176 14 C 2.986311 5.376453 6.879077 10.017044 2.538042 15 C 1.294034 4.920501 6.444678 8.840989 2.524320 16 C 5.492743 4.075138 4.229809 12.838209 2.558380 17 C 5.427092 3.623482 4.528519 12.083784 2.539287 18 C 1.375024 6.033243 7.779072 6.845452 4.377613 19 C 6.816508 4.966348 4.693820 14.125790 3.846385 20 C 6.762895 4.591338 4.966299 13.432080 3.828385 21 C 6.040803 2.197163 1.319558 12.364844 3.516068 22 C 2.308398 6.449122 7.891223 7.756834 4.739933 23 C 7.338531 5.158157 5.023771 14.370267 4.310719 24 C 2.445545 6.777907 8.686089 5.379281 5.481851 25 C 6.472691 1.320615 1.351601 11.943654 4.056834 26 C 3.730555 7.942963 9.759660 4.820454 6.765146 27 C 2.815135 6.616366 8.709722 4.822614 5.539296 28 C 4.860368 8.817427 10.722557 3.501657 7.859381 29 C 4.196088 7.639312 9.773123 3.503430 6.828381 30 C 5.051193 8.685646 10.733055 2.586628 7.891519 31 C 6.444211 9.826543 11.897864 1.159157 9.207841 32 H 3.319548 4.922212 5.902811 10.902630 2.132754 33 H 2.962033 2.709873 4.199867 9.358393 2.147513 34 H 3.929512 3.294803 3.912460 10.943015 2.194588 35 H 2.725597 5.309593 7.077027 9.202116 2.805324 36 H 4.015341 5.452056 6.766974 10.956955 2.748390 37 H 3.236392 6.384312 7.829601 10.082051 3.485031 38 H 3.764730 2.026476 4.124395 9.636119 1.926610 39 H 5.183825 3.577898 4.908822 11.365178 2.703713 40 H 7.558087 5.764721 5.168911 14.975826 4.705127 41 H 7.495407 5.204697 5.613079 13.826726 4.698372 42 H 6.341714 3.221136 2.147089 12.929148 3.905955 43 H 3.347307 7.280610 8.617755 7.729479 5.749148 44 H 7.206602 2.096416 2.142685 12.184126 4.891826 45 H 4.090538 8.326871 9.981068 5.621160 7.055048 46 H 2.431274 5.887023 8.042515 5.641390 4.759871 47 H 5.824475 9.756052 11.594726 3.480624 8.835817 48 H 4.823422 7.796755 9.995390 3.483897 7.157375 11 12 13 14 15 11 C 0.000000 12 C 2.537623 0.000000 13 C 2.514242 2.526490 0.000000 14 C 1.525916 3.887549 3.063092 0.000000 15 C 1.499678 2.864101 3.843924 2.480360 0.000000 16 C 3.169843 3.064902 1.389568 3.862012 4.477998 17 C 3.529638 3.655297 1.391998 3.567903 4.866841 18 C 3.658326 4.363434 5.850602 4.260562 2.213229 19 C 4.437875 4.370921 2.443025 4.872675 5.809288 20 C 4.703719 4.810486 2.431145 4.632524 6.120065 21 C 4.788401 2.523758 3.425973 5.992266 5.362837 22 C 3.902047 4.462423 6.132513 4.765584 2.429432 23 C 5.046469 5.072138 2.784566 5.169009 6.491052 24 C 4.915092 5.487227 6.975298 5.292621 3.571736 25 C 5.580579 3.461767 4.001117 6.489738 6.150004 26 C 6.144311 6.615640 8.268509 6.570449 4.715152 27 C 5.182655 5.747693 6.975665 5.311225 4.101647 28 C 7.328565 7.744119 9.362563 7.631295 5.957813 29 C 6.540030 7.014593 8.238315 6.573366 5.483378 30 C 7.503366 7.922986 9.354200 7.637234 6.283703 31 C 8.874813 9.246825 10.648807 8.936306 7.692523 32 H 1.090971 2.810505 2.621942 2.155884 2.109952 33 H 2.843886 1.088638 3.443286 4.155011 2.613498 34 H 2.713967 1.085760 2.897320 4.195000 2.993208 35 H 2.150215 4.146646 3.530715 1.086957 2.712274 36 H 2.164101 4.223964 2.690233 1.088833 3.431140 37 H 2.158444 4.686386 4.000208 1.088553 2.728196 38 H 3.215797 2.421420 2.684956 3.746326 3.734751 39 H 3.703520 3.902051 2.123401 3.539187 4.879732 40 H 5.157718 5.040662 3.415731 5.669432 6.459015 41 H 5.577120 5.725178 3.413728 5.317125 6.969319 42 H 4.934309 2.858930 3.742613 6.224600 5.497114 43 H 4.934155 5.321702 7.126236 5.810271 3.485612 44 H 6.436367 4.441409 4.784988 7.211230 7.007120 45 H 6.332630 6.783492 8.540114 6.886921 4.843643 46 H 4.523694 5.157344 6.127067 4.539519 3.689315 47 H 8.267941 8.641721 10.345969 8.608246 6.853368 48 H 6.998734 7.455126 8.483241 6.891026 6.111543 16 17 18 19 20 16 C 0.000000 17 C 2.365475 0.000000 18 C 6.603901 6.738391 0.000000 19 C 1.380177 2.780053 7.959334 0.000000 20 C 2.748153 1.387952 8.075542 2.420195 0.000000 21 C 3.394434 4.188221 6.796515 4.126359 4.810911 22 C 6.619905 7.217196 1.368445 7.971984 8.487446 23 C 2.357904 2.380500 8.586629 1.383357 1.382204 24 C 7.865940 7.703533 1.466444 9.212074 9.073184 25 C 4.518440 4.156090 7.314128 5.117637 4.789390 26 C 9.078452 9.059828 2.503684 10.440023 10.426797 27 C 8.049355 7.467841 2.471729 9.343001 8.837631 28 C 10.263651 10.042165 3.768990 11.616323 11.420407 29 C 9.362115 8.626833 3.748184 10.637297 9.984081 30 C 10.396108 9.853703 4.258856 11.711287 11.225035 31 C 11.736077 11.065105 5.686305 13.035512 12.424801 32 H 2.759100 3.811401 4.307151 3.971809 4.775341 33 H 4.117316 4.455242 3.586101 5.441341 5.706777 34 H 2.951956 4.208024 4.603042 4.240650 5.211334 35 H 4.581009 3.790781 4.037380 5.600243 4.955502 36 H 3.416539 2.923804 5.318251 4.191391 3.782313 37 H 4.581347 4.559021 4.311499 5.533568 5.510482 38 H 3.952926 2.860361 4.877588 5.001857 4.168355 39 H 3.341613 1.079710 6.513715 3.859697 2.144141 40 H 2.146811 3.858813 8.622155 1.078809 3.401924 41 H 3.827562 2.159654 8.835286 3.390199 1.079539 42 H 3.325402 4.689840 7.022634 3.992505 5.204313 43 H 7.531452 8.249505 2.209298 8.874470 9.507529 44 H 5.388062 4.672860 8.055875 5.858749 5.189055 45 H 9.207558 9.457048 2.733709 10.573558 10.799857 46 H 7.281437 6.505570 2.654101 8.529044 7.863035 47 H 11.195848 11.071307 4.642885 12.558123 12.448873 48 H 9.694518 8.703103 4.612950 10.912818 10.024377 21 22 23 24 25 21 C 0.000000 22 C 6.779538 0.000000 23 C 4.761151 8.791848 0.000000 24 C 7.831862 2.533789 9.725066 0.000000 25 C 2.084169 7.651190 5.214775 8.060089 0.000000 26 C 8.884174 3.026124 11.027258 1.398347 9.187551 27 C 8.014254 3.761730 9.663593 1.398094 7.895483 28 C 9.945287 4.404988 12.118329 2.416927 10.042119 29 C 9.173922 4.942228 10.886816 2.416944 8.870670 30 C 10.081060 5.206141 12.059731 2.792655 9.902022 31 C 11.325195 6.610363 13.322178 4.220125 11.000253 32 H 4.765962 4.223658 4.813294 5.677878 5.908393 33 H 3.244584 3.775765 6.091810 4.591141 3.877809 34 H 2.644973 4.378538 5.196704 5.873558 4.125657 35 H 6.306762 4.834208 5.726071 4.818935 6.487167 36 H 5.975747 5.786235 4.315377 6.343209 6.423841 37 H 6.862822 4.690402 5.917567 5.347743 7.508963 38 H 3.742135 5.593029 5.053855 5.560324 3.224463 39 H 4.678587 7.183961 3.364695 7.308427 4.241671 40 H 4.572839 8.485988 2.155744 9.938742 5.809394 41 H 5.647375 9.351757 2.135913 9.735242 5.305996 42 H 1.077166 6.801916 4.882421 8.174069 3.140761 43 H 7.498010 1.076200 9.758202 2.939845 8.437370 44 H 3.124638 8.502133 5.743295 8.672498 1.076915 45 H 9.018783 2.731319 11.279387 2.155387 9.543805 46 H 7.399459 4.017606 8.752835 2.137839 7.172683 47 H 10.800557 5.066588 13.109850 3.397104 10.956782 48 H 9.512044 5.879411 11.029784 3.397162 8.985916 26 27 28 29 30 26 C 0.000000 27 C 2.408431 0.000000 28 C 1.381360 2.781845 0.000000 29 C 2.781259 1.382218 2.419705 0.000000 30 C 2.405146 2.405384 1.398444 1.397412 0.000000 31 C 3.709694 3.711156 2.447257 2.448156 1.427471 32 H 6.800625 6.113383 8.060358 7.487459 8.365488 33 H 5.672353 4.881794 6.761397 6.111177 6.954864 34 H 6.889251 6.351226 8.112687 7.659886 8.457272 35 H 6.155081 4.587284 7.082554 5.765809 6.920374 36 H 7.641334 6.278150 8.682614 7.505288 8.627670 37 H 6.510694 5.508886 7.591909 6.748447 7.700053 38 H 6.879038 5.210586 7.727661 6.281902 7.471985 39 H 8.693188 6.894134 9.567449 7.960691 9.246301 40 H 11.109514 10.176299 12.334537 11.497939 12.517577 41 H 11.113207 9.368699 12.032746 10.435621 11.729019 42 H 9.159889 8.516571 10.302230 9.733112 10.567612 43 H 2.920515 4.304382 4.252685 5.304288 5.287402 44 H 9.803159 8.364847 10.554626 9.228624 10.294941 45 H 1.080938 3.392982 2.126769 3.862111 3.379715 46 H 3.381779 1.079927 3.861654 2.143508 3.389387 47 H 2.141438 3.862116 1.080294 3.397323 2.150182 48 H 3.861612 2.142140 3.397437 1.080371 2.149115 31 32 33 34 35 31 C 0.000000 32 H 9.762397 0.000000 33 H 8.267546 3.329263 0.000000 34 H 9.822563 2.571763 1.773665 0.000000 35 H 8.157039 3.051809 4.215167 4.675329 0.000000 36 H 9.897255 2.507791 4.709321 4.524644 1.771339 37 H 9.000606 2.482446 4.884573 4.824308 1.768810 38 H 8.637463 4.020834 2.528892 3.477217 3.439870 39 H 10.389329 4.255210 4.487290 4.656481 3.441790 40 H 13.868345 4.512173 6.119659 4.707076 6.487014 41 H 12.864531 5.741925 6.555811 6.213995 5.498876 42 H 11.859162 4.678790 3.639803 2.542886 6.695287 43 H 6.621610 5.158131 4.596703 5.140985 5.891575 44 H 11.303242 6.843248 4.763583 5.173539 7.098208 45 H 4.571949 6.837179 5.874361 6.889948 6.629441 46 H 4.588653 5.535945 4.401877 5.867439 3.719393 47 H 2.665320 8.940095 7.645636 8.942689 8.103128 48 H 2.666908 8.009002 6.603147 8.203388 5.974475 36 37 38 39 40 36 H 0.000000 37 H 1.768483 0.000000 38 H 3.920964 4.784329 0.000000 39 H 3.023945 4.584061 2.402500 0.000000 40 H 5.021686 6.209668 5.971453 4.938423 0.000000 41 H 4.421359 6.187766 4.726622 2.496631 4.284330 42 H 6.208145 6.984287 4.551507 5.336905 4.203338 43 H 6.828271 5.662713 6.570065 8.236850 9.321748 44 H 7.100405 8.264301 3.743564 4.603274 6.578651 45 H 7.967699 6.738776 7.397641 9.201870 11.155590 46 H 5.431275 4.878191 4.313815 5.876893 9.413100 47 H 9.672828 8.510956 8.750879 10.622328 13.239624 48 H 7.733424 7.143144 6.377172 7.932237 11.829873 41 42 43 44 45 41 H 0.000000 42 H 6.126565 0.000000 43 H 10.390924 7.451199 0.000000 44 H 5.507833 4.153029 9.291914 0.000000 45 H 11.558136 9.172966 2.265830 10.237891 0.000000 46 H 8.348646 7.964558 4.766277 7.613989 4.279656 47 H 13.082338 11.111937 4.705891 11.477629 2.451778 48 H 10.370749 10.160276 6.320743 9.230483 4.942440 46 47 48 46 H 0.000000 47 H 4.941941 0.000000 48 H 2.477884 4.287745 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887721 0.0626655 0.0605588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.1867406746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.1468993504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000609 0.001030 0.000353 Rot= 1.000000 -0.000107 0.000033 0.000050 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2723 1893. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55054486 A.U. after 8 cycles NFock= 8 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 -0.000040684 -0.000017332 0.000121396 2 9 0.000008435 -0.000012807 0.000068319 3 9 0.000232887 0.000034146 0.000059391 4 8 -0.000093384 -0.000040393 0.000071871 5 7 0.000119684 -0.000197754 0.000015655 6 7 -0.000156679 -0.000120897 0.000167126 7 7 -0.000119352 0.000030264 -0.000027058 8 7 0.000266196 -0.000233735 0.000026820 9 7 -0.000050974 -0.000004146 0.000043249 10 6 0.000136068 0.000174980 -0.000227229 11 6 0.000041126 -0.000066188 0.000108093 12 6 -0.000051050 0.000095693 -0.000019046 13 6 -0.000067794 -0.000021390 0.000137710 14 6 -0.000025429 -0.000040704 -0.000137121 15 6 0.000067754 0.000095845 -0.000215510 16 6 -0.000041628 0.000020461 -0.000056097 17 6 -0.000102811 0.000016503 -0.000112519 18 6 0.000021334 0.000014040 0.000059358 19 6 0.000156610 0.000018063 0.000060765 20 6 0.000116963 -0.000004336 0.000054777 21 6 -0.000271179 0.000065957 0.000030692 22 6 0.000046699 0.000023409 -0.000045679 23 6 -0.000375882 -0.000040556 -0.000162589 24 6 0.000087031 -0.000044948 0.000087352 25 6 -0.000030199 0.000152458 -0.000043546 26 6 0.000038979 0.000038375 -0.000042590 27 6 0.000039038 0.000059450 -0.000221252 28 6 -0.000125324 -0.000046004 0.000073614 29 6 -0.000075819 -0.000046843 0.000132525 30 6 0.000054037 0.000050633 -0.000093600 31 6 0.000033992 0.000000834 -0.000040102 32 1 0.000052169 -0.000065955 -0.000010212 33 1 0.000025415 0.000004859 0.000024456 34 1 -0.000043675 -0.000040730 -0.000034722 35 1 -0.000000399 0.000004300 0.000044531 36 1 0.000011956 -0.000002199 0.000008075 37 1 -0.000007726 0.000009902 -0.000002936 38 1 0.000073079 0.000056141 -0.000004694 39 1 0.000030553 0.000003889 0.000044637 40 1 -0.000018579 -0.000004842 -0.000006798 41 1 -0.000036925 0.000004413 -0.000009213 42 1 -0.000006771 0.000062751 0.000053779 43 1 0.000031658 -0.000005672 -0.000007343 44 1 0.000009396 -0.000000334 -0.000011160 45 1 -0.000004609 -0.000001555 0.000029030 46 1 0.000005263 -0.000001230 0.000035529 47 1 0.000025927 0.000006173 0.000002696 48 1 0.000014623 0.000017010 -0.000030431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375882 RMS 0.000088972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242791 RMS 0.000045556 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= -8.60D-06 DEPred=-9.67D-06 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 2.7666D-01 9.2919D-02 Trust test= 8.89D-01 RLast= 3.10D-02 DXMaxT set to 1.65D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00187 0.00344 0.00431 0.00632 0.00828 Eigenvalues --- 0.01056 0.01188 0.01313 0.01470 0.01695 Eigenvalues --- 0.01722 0.01740 0.01786 0.01842 0.01881 Eigenvalues --- 0.02019 0.02112 0.02121 0.02181 0.02189 Eigenvalues --- 0.02202 0.02223 0.02225 0.02227 0.02235 Eigenvalues --- 0.02257 0.02261 0.02283 0.02288 0.02294 Eigenvalues --- 0.02314 0.02320 0.02333 0.02370 0.02428 Eigenvalues --- 0.02523 0.02564 0.02593 0.03962 0.04801 Eigenvalues --- 0.05160 0.05473 0.05674 0.05719 0.05782 Eigenvalues --- 0.05898 0.06455 0.07607 0.09236 0.12669 Eigenvalues --- 0.15330 0.15769 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16035 0.16262 0.16730 Eigenvalues --- 0.16884 0.17544 0.18597 0.21986 0.22207 Eigenvalues --- 0.22415 0.22854 0.23437 0.23664 0.23924 Eigenvalues --- 0.23957 0.24554 0.24754 0.24915 0.24991 Eigenvalues --- 0.24995 0.25000 0.25000 0.25013 0.26556 Eigenvalues --- 0.27414 0.28291 0.28833 0.29804 0.30032 Eigenvalues --- 0.30804 0.32049 0.33135 0.34122 0.34584 Eigenvalues --- 0.34943 0.34972 0.35007 0.35218 0.35524 Eigenvalues --- 0.35830 0.35934 0.35946 0.36002 0.36036 Eigenvalues --- 0.36058 0.36144 0.36268 0.36345 0.36457 Eigenvalues --- 0.36734 0.39597 0.41297 0.42140 0.42892 Eigenvalues --- 0.43433 0.43984 0.45506 0.46014 0.46382 Eigenvalues --- 0.47296 0.47430 0.47985 0.48009 0.48303 Eigenvalues --- 0.48428 0.48829 0.49216 0.49892 0.52735 Eigenvalues --- 0.53363 0.53967 0.55864 0.57921 0.60639 Eigenvalues --- 0.62309 0.66617 1.28506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.35414846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33036 0.04842 0.90320 -0.91902 -0.41068 RFO-DIIS coefs: 0.04772 Iteration 1 RMS(Cart)= 0.01675883 RMS(Int)= 0.00005077 Iteration 2 RMS(Cart)= 0.00010344 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29661 0.00013 -0.00110 0.00075 -0.00035 3.29626 R2 3.23468 0.00009 -0.00039 0.00040 0.00002 3.23469 R3 2.55749 0.00007 -0.00049 0.00023 -0.00026 2.55723 R4 2.53006 -0.00024 0.00088 -0.00063 0.00025 2.53031 R5 2.65483 -0.00006 -0.00031 0.00034 0.00003 2.65486 R6 1.83592 0.00004 0.00008 0.00006 0.00014 1.83606 R7 2.55088 0.00010 -0.00062 0.00074 0.00012 2.55099 R8 2.72927 -0.00008 0.00108 -0.00051 0.00057 2.72984 R9 2.53198 0.00014 -0.00026 0.00015 -0.00010 2.53187 R10 2.44537 -0.00019 0.00047 -0.00035 0.00011 2.44548 R11 2.59842 0.00003 -0.00050 0.00040 -0.00010 2.59832 R12 2.49560 -0.00004 0.00025 -0.00028 -0.00003 2.49557 R13 2.49360 -0.00016 0.00007 0.00005 0.00011 2.49372 R14 2.55416 -0.00004 -0.00034 0.00014 -0.00020 2.55396 R15 2.19049 -0.00006 -0.00001 -0.00002 -0.00003 2.19046 R16 2.93558 0.00020 -0.00182 0.00175 -0.00008 2.93550 R17 2.91672 -0.00005 0.00014 0.00002 0.00016 2.91688 R18 2.88405 0.00007 -0.00050 0.00045 -0.00005 2.88400 R19 2.88356 0.00008 -0.00062 0.00063 0.00002 2.88358 R20 2.83398 0.00003 -0.00042 0.00042 -0.00000 2.83398 R21 2.06164 -0.00001 -0.00031 0.00001 -0.00030 2.06134 R22 2.05723 0.00003 -0.00007 0.00010 0.00003 2.05726 R23 2.05179 -0.00000 0.00046 -0.00023 0.00023 2.05202 R24 2.62590 -0.00002 0.00048 -0.00018 0.00030 2.62620 R25 2.63049 0.00006 -0.00080 0.00046 -0.00034 2.63016 R26 2.05405 -0.00003 0.00006 -0.00017 -0.00011 2.05394 R27 2.05760 -0.00001 0.00015 -0.00010 0.00004 2.05764 R28 2.05707 -0.00001 0.00008 -0.00008 -0.00000 2.05706 R29 2.60816 -0.00004 0.00017 -0.00016 0.00001 2.60816 R30 2.62285 -0.00003 0.00042 -0.00019 0.00023 2.62308 R31 2.04036 -0.00001 0.00004 -0.00005 -0.00001 2.04035 R32 2.58599 -0.00005 0.00031 -0.00025 0.00007 2.58605 R33 2.77118 0.00005 -0.00026 0.00032 0.00006 2.77124 R34 2.61417 0.00009 -0.00036 0.00039 0.00002 2.61419 R35 2.03865 0.00001 -0.00011 0.00009 -0.00002 2.03863 R36 2.61199 0.00001 -0.00040 0.00019 -0.00022 2.61177 R37 2.04003 0.00002 -0.00018 0.00014 -0.00003 2.04000 R38 2.03555 0.00002 -0.00005 0.00009 0.00004 2.03559 R39 2.03372 0.00002 -0.00017 0.00015 -0.00003 2.03370 R40 2.64249 -0.00003 0.00002 0.00002 0.00004 2.64253 R41 2.64202 0.00012 -0.00092 0.00081 -0.00011 2.64190 R42 2.03507 0.00001 -0.00014 0.00016 0.00002 2.03509 R43 2.61039 -0.00007 0.00026 -0.00031 -0.00005 2.61034 R44 2.04268 0.00003 -0.00005 0.00008 0.00003 2.04271 R45 2.61201 -0.00008 0.00050 -0.00042 0.00008 2.61209 R46 2.04077 -0.00002 0.00021 -0.00021 -0.00000 2.04076 R47 2.64268 0.00007 -0.00048 0.00045 -0.00003 2.64265 R48 2.04146 0.00002 -0.00010 0.00011 0.00001 2.04147 R49 2.64073 -0.00001 -0.00017 0.00008 -0.00009 2.64064 R50 2.04161 0.00003 -0.00019 0.00019 -0.00000 2.04160 R51 2.69753 -0.00002 0.00033 -0.00026 0.00007 2.69760 A1 1.55889 -0.00001 -0.00015 0.00030 0.00015 1.55904 A2 1.86604 0.00010 -0.00082 0.00146 0.00063 1.86668 A3 2.09241 -0.00002 0.00056 -0.00019 0.00037 2.09279 A4 1.91192 -0.00005 -0.00003 -0.00011 -0.00014 1.91178 A5 2.26908 0.00007 -0.00078 0.00055 -0.00023 2.26885 A6 1.95479 0.00011 -0.00072 0.00076 0.00004 1.95483 A7 1.78893 0.00006 -0.00136 0.00151 0.00015 1.78908 A8 1.79001 0.00020 -0.00241 0.00253 0.00012 1.79013 A9 1.87232 -0.00002 -0.00277 0.00177 -0.00100 1.87132 A10 1.89659 0.00003 -0.00113 0.00103 -0.00010 1.89649 A11 1.92939 0.00005 0.00078 0.00004 0.00082 1.93021 A12 1.92074 0.00001 0.00296 -0.00148 0.00148 1.92222 A13 1.91029 0.00004 0.00147 -0.00063 0.00084 1.91114 A14 1.93353 -0.00010 -0.00133 -0.00066 -0.00200 1.93153 A15 1.93756 -0.00002 -0.00138 0.00067 -0.00071 1.93686 A16 1.94658 -0.00001 0.00016 0.00017 0.00032 1.94690 A17 1.85342 0.00003 0.00097 0.00001 0.00098 1.85440 A18 1.92205 0.00003 -0.00058 0.00063 0.00005 1.92210 A19 1.91681 -0.00001 0.00028 -0.00075 -0.00047 1.91635 A20 1.88543 -0.00002 0.00068 -0.00083 -0.00015 1.88528 A21 1.92946 -0.00003 -0.00057 0.00030 -0.00027 1.92920 A22 1.90270 0.00002 -0.00005 0.00007 0.00002 1.90272 A23 1.88185 0.00001 -0.00083 0.00013 -0.00070 1.88115 A24 1.88682 0.00001 0.00055 0.00013 0.00068 1.88749 A25 1.95461 -0.00002 0.00049 -0.00057 -0.00008 1.95453 A26 1.90789 0.00001 0.00041 -0.00005 0.00036 1.90825 A27 2.13978 0.00000 -0.00127 0.00043 -0.00084 2.13894 A28 2.10987 -0.00000 0.00102 -0.00037 0.00065 2.11052 A29 2.03353 -0.00000 0.00026 -0.00006 0.00020 2.03373 A30 1.91313 -0.00004 0.00051 -0.00026 0.00025 1.91338 A31 1.93040 0.00001 -0.00051 0.00033 -0.00018 1.93022 A32 1.92284 -0.00000 0.00012 -0.00017 -0.00004 1.92280 A33 1.90240 0.00002 -0.00027 0.00027 0.00000 1.90240 A34 1.89876 0.00001 -0.00010 -0.00000 -0.00010 1.89866 A35 1.89584 -0.00000 0.00024 -0.00017 0.00007 1.89591 A36 1.98692 -0.00006 0.00069 -0.00075 -0.00006 1.98686 A37 2.11832 0.00006 -0.00058 0.00054 -0.00005 2.11827 A38 2.17790 -0.00000 -0.00011 0.00023 0.00012 2.17802 A39 2.07474 0.00002 -0.00008 0.00012 0.00004 2.07479 A40 2.04807 -0.00001 0.00017 -0.00003 0.00014 2.04821 A41 2.16034 -0.00001 -0.00009 -0.00009 -0.00018 2.16016 A42 2.12892 0.00001 -0.00020 0.00012 -0.00008 2.12884 A43 2.05731 -0.00006 0.00110 -0.00066 0.00044 2.05775 A44 2.09693 0.00005 -0.00090 0.00055 -0.00036 2.09657 A45 1.99979 -0.00003 0.00019 -0.00016 0.00002 1.99982 A46 2.07253 -0.00000 -0.00028 0.00031 0.00003 2.07255 A47 2.21084 0.00003 0.00011 -0.00015 -0.00004 2.21080 A48 2.04426 0.00005 -0.00039 0.00033 -0.00006 2.04420 A49 2.11434 -0.00001 0.00012 -0.00007 0.00005 2.11439 A50 2.12459 -0.00004 0.00027 -0.00026 0.00001 2.12459 A51 2.06795 0.00002 -0.00009 0.00004 -0.00005 2.06789 A52 2.12313 0.00002 -0.00030 0.00025 -0.00005 2.12308 A53 2.09211 -0.00004 0.00039 -0.00029 0.00011 2.09222 A54 1.92771 -0.00010 0.00151 -0.00152 -0.00001 1.92770 A55 2.13994 0.00010 0.00039 0.00066 0.00105 2.14099 A56 2.21553 -0.00000 -0.00190 0.00085 -0.00106 2.21448 A57 1.92436 -0.00002 -0.00001 -0.00014 -0.00015 1.92421 A58 2.10886 0.00004 -0.00045 0.00040 -0.00005 2.10881 A59 2.24996 -0.00002 0.00046 -0.00026 0.00020 2.25016 A60 2.06773 0.00003 -0.00035 0.00020 -0.00015 2.06758 A61 2.08409 0.00003 -0.00017 0.00014 -0.00003 2.08406 A62 2.13136 -0.00006 0.00053 -0.00034 0.00018 2.13154 A63 2.12623 -0.00000 0.00047 -0.00042 0.00005 2.12628 A64 2.08151 -0.00001 -0.00008 0.00018 0.00010 2.08162 A65 2.07544 0.00001 -0.00039 0.00024 -0.00015 2.07529 A66 2.00596 -0.00011 0.00229 -0.00242 -0.00013 2.00583 A67 2.12264 0.00004 -0.00096 0.00096 -0.00000 2.12264 A68 2.15457 0.00007 -0.00133 0.00146 0.00013 2.15470 A69 2.10832 -0.00001 0.00027 -0.00020 0.00007 2.10839 A70 2.09836 0.00000 -0.00008 0.00012 0.00004 2.09840 A71 2.07647 0.00001 -0.00019 0.00008 -0.00011 2.07636 A72 2.10758 -0.00003 0.00023 -0.00015 0.00008 2.10766 A73 2.07145 -0.00001 -0.00003 0.00008 0.00006 2.07151 A74 2.10416 0.00004 -0.00020 0.00007 -0.00014 2.10402 A75 2.09116 0.00002 0.00007 -0.00001 0.00007 2.09123 A76 2.10149 0.00000 0.00007 -0.00010 -0.00003 2.10145 A77 2.09053 -0.00003 -0.00014 0.00011 -0.00003 2.09049 A78 2.09172 0.00003 0.00015 -0.00010 0.00005 2.09177 A79 2.10126 0.00000 -0.00009 0.00003 -0.00005 2.10121 A80 2.09020 -0.00003 -0.00006 0.00006 0.00001 2.09020 A81 2.09214 -0.00002 -0.00033 0.00021 -0.00012 2.09202 A82 2.09425 0.00000 0.00030 -0.00015 0.00015 2.09440 A83 2.09679 0.00002 0.00003 -0.00006 -0.00003 2.09676 A84 3.14122 -0.00003 -0.00021 -0.00135 -0.00156 3.13966 A85 3.14185 -0.00002 -0.00013 -0.00084 -0.00097 3.14088 D1 0.00488 0.00001 -0.00025 0.00070 0.00045 0.00533 D2 -3.12750 0.00001 0.00016 -0.00016 -0.00000 -3.12750 D3 -0.00470 -0.00001 -0.00048 -0.00005 -0.00053 -0.00524 D4 3.13292 0.00000 0.00007 0.00025 0.00032 3.13324 D5 -2.87389 0.00005 0.00229 -0.00006 0.00222 -2.87166 D6 -0.79782 0.00007 0.00364 -0.00028 0.00337 -0.79445 D7 1.32756 -0.00001 0.00174 -0.00040 0.00134 1.32890 D8 3.02221 0.00004 -0.00175 0.00218 0.00043 3.02265 D9 0.01578 0.00002 0.00006 0.00039 0.00045 0.01623 D10 -1.01974 0.00001 0.00564 -0.00044 0.00520 -1.01454 D11 1.05202 0.00002 0.00594 -0.00006 0.00588 1.05790 D12 3.12151 0.00005 0.00593 -0.00001 0.00593 3.12744 D13 1.95530 0.00001 0.00351 0.00169 0.00520 1.96050 D14 -2.25612 0.00002 0.00382 0.00206 0.00588 -2.25024 D15 -0.18663 0.00005 0.00381 0.00212 0.00593 -0.18071 D16 -0.02238 -0.00002 -0.00010 -0.00038 -0.00048 -0.02286 D17 3.12159 0.00004 0.00067 0.00212 0.00279 3.12437 D18 -3.01085 -0.00003 0.00180 -0.00232 -0.00052 -3.01137 D19 0.13312 0.00003 0.00257 0.00017 0.00275 0.13586 D20 -0.00358 -0.00001 0.00091 -0.00114 -0.00023 -0.00380 D21 3.12844 -0.00001 0.00049 -0.00025 0.00024 3.12868 D22 -0.00020 0.00000 -0.00132 0.00112 -0.00020 -0.00040 D23 -3.13485 0.00000 -0.00252 0.00100 -0.00152 -3.13637 D24 -0.00460 -0.00002 -0.00004 -0.00026 -0.00030 -0.00489 D25 3.13098 -0.00001 -0.00014 0.00007 -0.00007 3.13091 D26 0.01805 0.00002 0.00005 0.00023 0.00028 0.01833 D27 -3.12604 -0.00005 -0.00076 -0.00240 -0.00316 -3.12920 D28 -0.00823 -0.00000 -0.00000 0.00002 0.00002 -0.00820 D29 3.13951 -0.00001 0.00010 -0.00032 -0.00021 3.13930 D30 -0.90393 -0.00002 -0.00481 -0.00068 -0.00549 -0.90942 D31 1.24660 -0.00000 -0.00645 0.00074 -0.00570 1.24089 D32 -2.98668 -0.00001 -0.00498 -0.00016 -0.00513 -2.99181 D33 -2.96437 -0.00005 -0.00348 -0.00212 -0.00560 -2.96997 D34 -0.81384 -0.00003 -0.00511 -0.00070 -0.00581 -0.81966 D35 1.23607 -0.00004 -0.00364 -0.00160 -0.00524 1.23083 D36 1.19003 0.00005 -0.00467 0.00006 -0.00462 1.18541 D37 -2.94263 0.00007 -0.00631 0.00148 -0.00483 -2.94746 D38 -0.89272 0.00006 -0.00484 0.00058 -0.00426 -0.89698 D39 1.28965 0.00002 -0.00233 -0.00092 -0.00325 1.28640 D40 -0.79174 0.00001 -0.00228 -0.00125 -0.00353 -0.79527 D41 -2.89462 0.00000 -0.00345 -0.00092 -0.00437 -2.89900 D42 -2.94814 0.00002 -0.00465 0.00098 -0.00367 -2.95181 D43 1.25365 0.00000 -0.00460 0.00064 -0.00395 1.24970 D44 -0.84923 -0.00000 -0.00577 0.00097 -0.00480 -0.85403 D45 -0.83320 0.00001 -0.00171 -0.00123 -0.00294 -0.83614 D46 -2.91459 -0.00001 -0.00166 -0.00156 -0.00322 -2.91782 D47 1.26571 -0.00001 -0.00284 -0.00123 -0.00407 1.26164 D48 -3.03130 0.00002 -0.00906 0.00142 -0.00764 -3.03894 D49 0.11374 0.00001 -0.01128 0.00137 -0.00990 0.10383 D50 1.19326 -0.00001 -0.00703 -0.00039 -0.00742 1.18584 D51 -1.94489 -0.00002 -0.00925 -0.00043 -0.00969 -1.95458 D52 -0.92783 0.00002 -0.01085 0.00231 -0.00854 -0.93637 D53 2.21720 0.00001 -0.01306 0.00226 -0.01080 2.20640 D54 1.12763 0.00000 -0.00317 0.00270 -0.00047 1.12716 D55 -0.97047 -0.00001 -0.00284 0.00232 -0.00052 -0.97099 D56 -3.06668 -0.00001 -0.00289 0.00243 -0.00046 -3.06714 D57 -1.03693 0.00001 -0.00199 0.00157 -0.00042 -1.03736 D58 -3.13503 -0.00000 -0.00166 0.00118 -0.00048 -3.13551 D59 1.05194 -0.00000 -0.00171 0.00130 -0.00042 1.05153 D60 -3.11120 0.00002 -0.00264 0.00266 0.00002 -3.11118 D61 1.07389 0.00001 -0.00231 0.00228 -0.00003 1.07385 D62 -1.02232 0.00001 -0.00236 0.00239 0.00003 -1.02229 D63 1.86990 -0.00002 -0.00863 -0.00252 -0.01116 1.85874 D64 -1.26143 -0.00002 -0.00818 -0.00348 -0.01166 -1.27309 D65 -2.25396 -0.00003 -0.01071 -0.00109 -0.01180 -2.26575 D66 0.89790 -0.00004 -0.01026 -0.00204 -0.01230 0.88560 D67 -0.16058 -0.00004 -0.01030 -0.00213 -0.01243 -0.17302 D68 2.99127 -0.00005 -0.00985 -0.00309 -0.01293 2.97834 D69 0.00785 -0.00001 -0.00218 0.00007 -0.00210 0.00574 D70 3.14145 -0.00001 -0.00195 0.00014 -0.00181 3.13965 D71 -3.13705 0.00001 -0.00005 0.00012 0.00007 -3.13698 D72 -0.00344 0.00000 0.00018 0.00018 0.00036 -0.00307 D73 3.13973 0.00000 0.00264 -0.00052 0.00212 -3.14133 D74 0.00512 0.00000 0.00449 -0.00154 0.00296 0.00809 D75 0.00137 -0.00001 0.00056 -0.00057 -0.00001 0.00137 D76 -3.13323 -0.00001 0.00241 -0.00158 0.00083 -3.13240 D77 3.13667 -0.00000 -0.00067 0.00037 -0.00030 3.13637 D78 -0.00167 -0.00000 -0.00058 0.00033 -0.00025 -0.00192 D79 0.00295 -0.00000 -0.00089 0.00030 -0.00059 0.00236 D80 -3.13539 0.00000 -0.00080 0.00026 -0.00054 -3.13593 D81 0.00099 0.00000 -0.00054 0.00044 -0.00010 0.00089 D82 -3.14083 -0.00000 0.00021 -0.00029 -0.00008 -3.14091 D83 3.13544 0.00001 -0.00243 0.00148 -0.00095 3.13448 D84 -0.00638 -0.00000 -0.00168 0.00075 -0.00093 -0.00732 D85 0.00385 0.00001 0.00111 -0.00057 0.00054 0.00439 D86 -3.13336 -0.00001 0.00050 -0.00091 -0.00040 -3.13376 D87 3.13786 0.00001 0.00241 -0.00043 0.00198 3.13984 D88 0.00065 -0.00001 0.00181 -0.00077 0.00104 0.00168 D89 -3.01870 -0.00002 -0.00339 -0.00112 -0.00451 -3.02321 D90 0.12310 -0.00002 -0.00490 -0.00007 -0.00497 0.11813 D91 0.13076 -0.00003 -0.00474 -0.00126 -0.00601 0.12476 D92 -3.01062 -0.00002 -0.00625 -0.00021 -0.00647 -3.01709 D93 3.14127 0.00000 0.00001 0.00028 0.00029 3.14156 D94 -0.00035 -0.00000 0.00090 -0.00044 0.00046 0.00012 D95 -0.00359 0.00000 -0.00008 0.00032 0.00024 -0.00335 D96 3.13798 -0.00000 0.00081 -0.00040 0.00042 3.13839 D97 3.14004 -0.00000 0.00068 -0.00064 0.00004 3.14007 D98 -0.00153 -0.00000 -0.00022 0.00008 -0.00014 -0.00168 D99 -0.00134 0.00000 -0.00006 0.00008 0.00002 -0.00131 D100 3.14028 0.00001 -0.00096 0.00080 -0.00016 3.14012 D101 -3.13652 0.00000 -0.00177 0.00081 -0.00096 -3.13747 D102 0.01488 -0.00000 -0.00165 0.00047 -0.00118 0.01370 D103 0.00487 -0.00000 -0.00027 -0.00023 -0.00050 0.00437 D104 -3.12692 -0.00001 -0.00015 -0.00058 -0.00072 -3.12764 D105 3.13755 -0.00000 0.00168 -0.00078 0.00091 3.13845 D106 -0.00178 -0.00000 0.00114 -0.00047 0.00067 -0.00111 D107 -0.00384 0.00000 0.00022 0.00024 0.00046 -0.00338 D108 3.14002 0.00001 -0.00033 0.00055 0.00022 3.14024 D109 -0.00273 0.00000 0.00006 0.00011 0.00017 -0.00257 D110 -3.13948 -0.00000 0.00025 -0.00018 0.00008 -3.13940 D111 3.12917 0.00001 -0.00006 0.00045 0.00039 3.12957 D112 -0.00757 0.00000 0.00014 0.00016 0.00030 -0.00727 D113 0.00070 -0.00000 0.00004 -0.00013 -0.00009 0.00061 D114 -3.13978 -0.00000 -0.00035 0.00013 -0.00022 -3.14000 D115 3.13998 -0.00000 0.00060 -0.00045 0.00015 3.14013 D116 -0.00050 -0.00000 0.00020 -0.00018 0.00002 -0.00047 D117 -0.00048 0.00000 0.00020 0.00000 0.00021 -0.00028 D118 -3.13996 -0.00000 0.00056 -0.00031 0.00025 -3.13971 D119 3.13629 0.00000 0.00001 0.00029 0.00030 3.13659 D120 -0.00318 0.00000 0.00036 -0.00002 0.00034 -0.00284 D121 0.00149 -0.00000 -0.00025 0.00001 -0.00025 0.00125 D122 3.14096 0.00000 -0.00061 0.00032 -0.00029 3.14068 D123 -3.14120 -0.00000 0.00014 -0.00026 -0.00012 -3.14132 D124 -0.00173 -0.00000 -0.00021 0.00006 -0.00016 -0.00189 Item Value Threshold Converged? Maximum Force 0.000243 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.076702 0.000006 NO RMS Displacement 0.016743 0.000004 NO Predicted change in Energy=-2.039966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737084 -1.596517 2.606490 2 9 0 -3.549154 -0.931055 1.743221 3 9 0 -6.930609 -0.945218 -1.483260 4 8 0 -0.780042 0.289603 -1.225095 5 7 0 -2.158125 1.987726 0.789212 6 7 0 1.556578 -1.052567 0.245461 7 7 0 -1.944956 2.719232 -0.325133 8 7 0 -3.765254 3.467156 0.771235 9 7 0 8.632488 0.826653 -1.738591 10 6 0 -1.499259 -0.196714 -0.120585 11 6 0 -0.868309 -1.559998 0.274898 12 6 0 -1.360484 0.809997 1.041227 13 6 0 -2.967399 -0.401079 -0.483800 14 6 0 -0.775723 -2.489533 -0.931684 15 6 0 0.485959 -1.381323 0.893824 16 6 0 -3.926875 -0.760865 0.454974 17 6 0 -3.410453 -0.233559 -1.792540 18 6 0 2.648437 -0.945850 1.074315 19 6 0 -5.260704 -0.949978 0.154914 20 6 0 -4.740381 -0.413501 -2.147032 21 6 0 -3.253053 2.436816 1.417334 22 6 0 2.389281 -1.203138 2.393170 23 6 0 -5.642739 -0.768568 -1.162224 24 6 0 3.941814 -0.572653 0.492541 25 6 0 -2.933619 3.593895 -0.286529 26 6 0 5.119446 -0.580766 1.246560 27 6 0 4.003467 -0.198050 -0.852960 28 6 0 6.325788 -0.220569 0.678157 29 6 0 5.205581 0.163068 -1.431884 30 6 0 6.375694 0.154600 -0.668083 31 6 0 7.620651 0.525340 -1.260046 32 1 0 -1.528136 -1.995071 1.026702 33 1 0 -0.313729 1.099718 1.115589 34 1 0 -1.684328 0.386315 1.987144 35 1 0 -0.093736 -2.068219 -1.665674 36 1 0 -1.754416 -2.619729 -1.390834 37 1 0 -0.402511 -3.465329 -0.625943 38 1 0 -1.001856 1.231236 -1.315281 39 1 0 -2.681840 0.037541 -2.541800 40 1 0 -5.971067 -1.224332 0.919057 41 1 0 -5.078110 -0.282758 -3.163993 42 1 0 -3.626031 1.992623 2.325030 43 1 0 3.063489 -1.180465 3.231684 44 1 0 -3.050041 4.348257 -1.046231 45 1 0 5.098540 -0.879189 2.285294 46 1 0 3.092114 -0.194244 -1.432320 47 1 0 7.232009 -0.231077 1.266117 48 1 0 5.246116 0.452955 -2.471846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422658 0.000000 3 F 8.714572 4.673824 0.000000 4 O 4.532126 4.238973 6.278608 0.000000 5 N 4.952932 3.371109 6.045072 2.973242 0.000000 6 N 2.557716 5.322269 8.662122 3.069813 4.830949 7 N 5.866297 4.491785 6.294934 2.840784 1.349928 8 N 7.019970 4.509513 5.879734 4.795171 2.184467 9 N 9.332143 12.790815 15.665718 9.441813 11.143393 10 C 3.794419 2.866199 5.649487 1.404891 2.456341 11 C 2.831067 3.120653 6.341969 2.383022 3.809789 12 C 3.555440 2.883458 6.362398 2.396652 1.444572 13 C 4.970126 2.361977 4.123354 2.410621 2.825221 14 C 3.950283 4.156428 6.369597 2.794585 4.991830 15 C 1.744304 4.148054 7.800398 2.980700 4.283995 16 C 5.203831 1.353226 3.579547 3.718693 3.285566 17 C 6.197676 3.606570 3.604666 2.741305 3.628756 18 C 2.534600 6.233602 9.914602 4.309072 5.638279 19 C 6.511658 2.335055 2.339278 4.849466 4.319541 20 C 7.348341 4.101335 2.349557 4.126573 4.588623 21 C 5.796814 3.396532 5.777199 4.208176 1.339809 22 C 1.711726 5.980089 10.097207 5.036341 5.782144 23 C 7.455926 3.584845 1.338985 4.976897 4.852607 24 C 3.973332 7.603107 11.056771 5.098007 6.622145 25 C 6.984554 4.997393 6.165359 4.054275 2.082879 26 C 4.699602 8.689879 12.360768 6.455276 7.731065 27 C 4.959109 8.019946 10.977685 4.822681 6.740887 28 C 6.070034 9.957592 13.450982 7.373972 8.767308 29 C 6.274717 9.376768 12.186799 5.990531 7.904860 30 C 6.751531 10.271107 13.376540 7.178652 8.849301 31 C 8.175321 11.657840 14.627082 8.404072 10.097647 32 H 2.790304 2.393751 6.048869 3.293930 4.039302 33 H 3.255254 3.871167 7.397222 2.520424 2.072891 34 H 3.190367 2.296200 6.429631 3.338498 2.055248 35 H 4.377688 4.985341 6.930891 2.494885 5.170963 36 H 4.820076 3.986854 5.441095 3.072635 5.113142 37 H 3.903813 4.683678 7.049966 3.821129 5.900903 38 H 5.138130 4.529753 6.317855 0.971601 2.517563 39 H 6.392502 4.477926 4.487579 2.326819 3.895272 40 H 6.927138 2.575058 2.601875 5.816884 4.987255 41 H 8.297043 5.180613 2.587561 4.749770 5.413801 42 H 5.656670 2.981997 5.835600 4.858325 2.124502 43 H 2.444612 6.782681 11.052965 6.066029 6.577868 44 H 7.938830 5.991769 6.578046 4.653769 3.120332 45 H 4.431707 8.664822 12.605823 6.945979 7.944599 46 H 4.881037 7.398201 10.050947 3.907767 6.104195 47 H 6.770899 10.814391 14.444682 8.406557 9.660494 48 H 7.093744 9.850840 12.296537 6.155944 8.234853 6 7 8 9 10 6 N 0.000000 7 N 5.178106 0.000000 8 N 7.001873 2.252753 0.000000 9 N 7.585278 10.837991 12.921900 0.000000 10 C 3.194467 2.956894 4.399320 10.311039 0.000000 11 C 2.477585 4.453202 5.823308 10.000769 1.553399 12 C 3.551288 2.419447 3.593925 10.372424 1.543546 13 C 4.628459 3.287386 4.144264 11.731974 1.526147 14 C 2.981639 5.372731 6.878908 10.008128 2.537402 15 C 1.294095 4.920341 6.449464 8.841420 2.524563 16 C 5.495202 4.080152 4.242912 12.847940 2.557901 17 C 5.430987 3.608315 4.515984 12.089640 2.539577 18 C 1.374971 6.040740 7.791143 6.845661 4.380911 19 C 6.818655 4.968675 4.703966 14.133739 3.846007 20 C 6.766396 4.576869 4.952439 13.436459 3.828623 21 C 6.056536 2.197059 1.319619 12.402362 3.518020 22 C 2.308402 6.446686 7.894340 7.756877 4.738417 23 C 7.341144 5.151608 5.020416 14.375641 4.310505 24 C 2.445550 6.794053 8.706125 5.379446 5.488399 25 C 6.483401 1.320598 1.351498 11.980857 4.056308 26 C 3.730794 7.953992 9.774943 4.820106 6.769331 27 C 2.814959 6.646268 8.742126 4.823090 5.551250 28 C 4.860536 8.834831 10.744166 3.501173 7.865744 29 C 4.196008 7.673921 9.810536 3.504013 6.841333 30 C 5.051306 8.713677 10.764919 2.586651 7.901776 31 C 6.444325 9.858400 11.933952 1.159142 9.219137 32 H 3.318752 4.921976 5.908120 10.901709 2.133352 33 H 2.981192 2.712822 4.199567 9.394451 2.148102 34 H 3.950609 3.295005 3.911556 10.977782 2.194697 35 H 2.721677 5.305069 7.075235 9.194161 2.804519 36 H 4.011999 5.447616 6.765218 10.949258 2.747661 37 H 3.227816 6.381098 7.830676 10.064309 3.484550 38 H 3.767925 2.020881 4.121802 9.652123 1.927109 39 H 5.188579 3.556414 4.890015 11.370219 2.704747 40 H 7.559675 5.771419 5.186282 14.984441 4.704671 41 H 7.499071 5.185337 5.592090 13.829066 4.698714 42 H 6.360599 3.221387 2.146603 12.967027 3.911187 43 H 3.347337 7.276201 8.618927 7.729548 5.746663 44 H 7.215145 2.096406 2.142674 12.221397 4.890655 45 H 4.091023 8.329093 9.987488 5.620528 7.055847 46 H 2.430954 5.923367 8.079913 5.641966 4.775077 47 H 5.824697 9.770010 11.612994 3.479713 8.840767 48 H 4.823178 7.839381 10.040307 3.484944 7.172906 11 12 13 14 15 11 C 0.000000 12 C 2.538971 0.000000 13 C 2.514935 2.524795 0.000000 14 C 1.525926 3.888602 3.060340 0.000000 15 C 1.499678 2.869315 3.845050 2.480414 0.000000 16 C 3.166366 3.065561 1.389725 3.852386 4.477797 17 C 3.535002 3.649879 1.391819 3.573835 4.869902 18 C 3.658381 4.376705 5.853385 4.258153 2.213262 19 C 4.436176 4.369757 2.443050 4.864769 5.810007 20 C 4.708836 4.804752 2.431040 4.637401 6.123570 21 C 4.792357 2.523848 3.427763 5.993660 5.369586 22 C 3.902091 4.465557 6.133048 4.767255 2.429490 23 C 5.048452 5.068014 2.784376 5.167467 6.493361 24 C 4.915231 5.507008 6.979964 5.287532 3.571821 25 C 5.580620 3.462336 3.999984 6.486974 6.151385 26 C 6.144610 6.630678 8.271850 6.568193 4.715349 27 C 5.182776 5.777204 6.983586 5.300731 4.101738 28 C 7.328828 7.763548 9.367287 7.627008 5.957975 29 C 6.540199 7.046135 8.247105 6.562202 5.483512 30 C 7.503642 7.949827 9.361417 7.629135 6.283916 31 C 8.875084 9.275650 10.656811 8.927283 7.692747 32 H 1.090812 2.810112 2.625625 2.155434 2.109721 33 H 2.844013 1.088653 3.442732 4.157823 2.616151 34 H 2.717684 1.085882 2.893411 4.197097 3.005002 35 H 2.150366 4.149229 3.526205 1.086901 2.712730 36 H 2.163996 4.222929 2.686345 1.088856 3.431121 37 H 2.158418 4.687812 3.998560 1.088551 2.728031 38 H 3.215197 2.420576 2.686852 3.747320 3.730845 39 H 3.711444 3.896249 2.123510 3.551318 4.883814 40 H 5.154198 5.040922 3.415813 5.658408 6.458984 41 H 5.583882 5.718281 3.413581 5.325748 6.973635 42 H 4.942589 2.859974 3.748751 6.230583 5.508205 43 H 4.934132 5.322741 7.126280 5.812645 3.485626 44 H 6.435279 4.442000 4.783237 7.207012 7.006797 45 H 6.333125 6.791174 8.541419 6.888332 4.843989 46 H 4.523806 5.191586 6.136788 4.525389 3.689464 47 H 8.268234 8.658254 10.349833 8.605505 6.853529 48 H 6.998769 7.491083 8.493735 6.876982 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365600 0.000000 18 C 6.607007 6.740651 0.000000 19 C 1.380180 2.780155 7.962401 0.000000 20 C 2.748251 1.388075 8.078063 2.420226 0.000000 21 C 3.406661 4.178393 6.810850 4.134579 4.800121 22 C 6.621634 7.217837 1.368480 7.974719 8.489348 23 C 2.357875 2.380469 8.589362 1.383369 1.382089 24 C 7.871029 7.706647 1.466478 9.216436 9.075967 25 C 4.527728 4.140633 7.322604 5.124157 4.773373 26 C 9.082675 9.061781 2.503765 10.443923 10.428837 27 C 8.057157 7.473305 2.471781 9.349121 8.841715 28 C 10.269316 10.044845 3.769069 11.621214 11.422741 29 C 9.371001 8.632696 3.748295 10.644244 9.988295 30 C 10.403955 9.858182 4.259036 11.717644 11.228408 31 C 11.744828 11.069992 5.686523 13.042545 12.428325 32 H 2.757551 3.820232 4.306611 3.972945 4.784607 33 H 4.117403 4.452476 3.600067 5.440286 5.703488 34 H 2.948320 4.201162 4.623935 4.234763 5.202939 35 H 4.571573 3.792452 4.035687 5.591293 4.955916 36 H 3.403228 2.932173 5.316385 4.179888 3.788834 37 H 4.572051 4.566509 4.306616 5.526189 5.517651 38 H 3.957020 2.859150 4.875912 5.005692 4.168158 39 H 3.341888 1.079705 6.515766 3.859792 2.144031 40 H 2.146834 3.858904 8.625400 1.078797 3.401902 41 H 3.827643 2.159719 8.837561 3.390231 1.079521 42 H 3.342052 4.685802 7.040445 4.005055 5.199091 43 H 7.533351 8.249326 2.209423 8.877602 9.508901 44 H 5.396813 4.656169 8.062068 5.865243 5.171398 45 H 9.209896 9.457723 2.733846 10.576269 10.801237 46 H 7.290346 6.512656 2.654238 8.535807 7.868091 47 H 11.200863 11.073274 4.642932 12.562622 12.450742 48 H 9.704813 8.710278 4.613009 10.920684 10.029275 21 22 23 24 25 21 C 0.000000 22 C 6.785090 0.000000 23 C 4.758068 8.794488 0.000000 24 C 7.853550 2.533823 9.728323 0.000000 25 C 2.084232 7.650201 5.209344 8.077044 0.000000 26 C 8.901332 3.025866 11.030056 1.398367 9.199457 27 C 8.046977 3.762069 9.668011 1.398035 7.926087 28 C 9.968063 4.404862 12.121590 2.416972 10.060685 29 C 9.210672 4.942581 10.891589 2.416983 8.906682 30 C 10.112875 5.206363 12.063961 2.792798 9.931648 31 C 11.360437 6.610663 13.326713 4.220308 11.034327 32 H 4.771745 4.223807 4.819301 5.677055 5.910711 33 H 3.243225 3.773807 6.089111 4.614613 3.879520 34 H 2.643887 4.391526 5.188573 5.899739 4.125396 35 H 6.307263 4.836109 5.721363 4.814589 6.482786 36 H 5.974979 5.787541 4.312553 6.339136 6.420213 37 H 6.865558 4.693256 5.917778 5.337765 7.506953 38 H 3.740120 5.583780 5.055733 5.564360 3.220589 39 H 4.664499 7.183974 3.364515 7.311112 4.218684 40 H 4.586926 8.489339 2.155749 9.943430 5.821928 41 H 5.631650 9.353667 2.135860 9.737212 5.282716 42 H 1.077186 6.811865 4.883874 8.198227 3.140660 43 H 7.501685 1.076186 9.760865 2.940033 8.434312 44 H 3.124736 8.499041 5.737373 8.687302 1.076923 45 H 9.027643 2.730690 11.281519 2.155445 9.546639 46 H 7.436676 4.018235 8.757879 2.137820 7.209181 47 H 10.820215 5.066278 13.112775 3.397128 10.971832 48 H 9.554962 5.879842 11.035143 3.397156 9.030458 26 27 28 29 30 26 C 0.000000 27 C 2.408291 0.000000 28 C 1.381335 2.781726 0.000000 29 C 2.781146 1.382258 2.419569 0.000000 30 C 2.405157 2.405411 1.398429 1.397365 0.000000 31 C 3.709794 3.711203 2.447383 2.448128 1.427510 32 H 6.799923 6.112369 8.059434 7.486332 8.364444 33 H 5.688636 4.919103 6.783634 6.150587 6.987354 34 H 6.911950 6.384253 8.139024 7.694832 8.489280 35 H 6.153933 4.576583 7.079382 5.754656 6.913005 36 H 7.639581 6.269534 8.679077 7.495812 8.620786 37 H 6.505304 5.489927 7.582820 6.727965 7.684382 38 H 6.878716 5.225884 7.731488 6.299751 7.483733 39 H 8.694484 6.899349 9.569332 7.966122 9.250052 40 H 11.113997 10.182566 12.340107 11.505185 12.524496 41 H 11.114493 9.371398 12.033906 10.438068 11.730749 42 H 9.179804 8.550316 10.327106 9.770314 10.600545 43 H 2.920157 4.304999 4.252587 5.304951 5.287843 44 H 9.812884 8.393941 10.571370 9.263900 10.323480 45 H 1.080953 3.392900 2.126689 3.862016 3.379686 46 H 3.381697 1.079925 3.861536 2.143459 3.389344 47 H 2.141398 3.862002 1.080298 3.397200 2.150151 48 H 3.861499 2.142143 3.397330 1.080370 2.149076 31 32 33 34 35 31 C 0.000000 32 H 9.761250 0.000000 33 H 8.302285 3.325719 0.000000 34 H 9.856277 2.572517 1.774005 0.000000 35 H 8.148794 3.051515 4.221333 4.679509 0.000000 36 H 9.889410 2.507166 4.710841 4.522383 1.771315 37 H 8.983243 2.481920 4.886765 4.827674 1.768700 38 H 8.651530 4.021307 2.529811 3.476445 3.440038 39 H 10.393371 4.265766 4.484715 4.650593 3.449653 40 H 13.876046 4.510572 6.119258 4.702247 6.475802 41 H 12.866101 5.752935 6.551747 6.204808 5.502437 42 H 11.895105 4.689192 3.637495 2.542559 6.700244 43 H 6.622170 5.158347 4.591589 5.152226 5.894089 44 H 11.336846 6.844784 4.765908 5.173348 7.091870 45 H 4.572000 6.836818 5.880216 6.906351 6.632018 46 H 4.588587 5.535023 4.445890 5.902896 3.703495 47 H 2.665466 8.939191 7.663670 8.966723 8.101668 48 H 2.666855 8.007694 6.648298 8.241243 5.959887 36 37 38 39 40 36 H 0.000000 37 H 1.768542 0.000000 38 H 3.924536 4.784571 0.000000 39 H 3.040711 4.597385 2.398250 0.000000 40 H 5.006284 6.198218 5.976215 4.938509 0.000000 41 H 4.433111 6.199329 4.725014 2.496362 4.284301 42 H 6.211633 6.992035 4.551688 5.329153 4.221938 43 H 6.830179 5.667014 6.558827 8.235622 9.325951 44 H 7.095790 8.260641 3.739421 4.577617 6.591548 45 H 7.969089 6.739806 7.391405 9.201932 11.158939 46 H 5.419737 4.854137 4.336621 5.884150 9.419730 47 H 9.670619 8.504480 8.752057 10.623408 13.244932 48 H 7.721231 7.118096 6.401603 7.939140 11.837935 41 42 43 44 45 41 H 0.000000 42 H 6.116802 0.000000 43 H 10.392122 7.459234 0.000000 44 H 5.481267 4.152851 9.286688 0.000000 45 H 11.559181 9.185152 2.264477 10.238390 0.000000 46 H 8.352190 8.002095 4.767219 7.649147 4.279666 47 H 13.083103 11.133875 4.705460 11.490771 2.451624 48 H 10.373523 10.202724 6.321565 9.275342 4.942344 46 47 48 46 H 0.000000 47 H 4.941826 0.000000 48 H 2.477742 4.287661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891255 0.0625051 0.0604945 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.5742500046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.5344128906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000337 -0.001900 -0.001083 Rot= 1.000000 0.000399 -0.000032 0.000043 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2244 2089. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3325 2922. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55054472 A.U. after 9 cycles NFock= 9 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 -0.000027412 -0.000008796 0.000243904 2 9 -0.000039417 0.000061652 0.000150058 3 9 0.000311173 0.000042191 0.000075371 4 8 -0.000125410 -0.000093694 0.000061400 5 7 0.000105916 -0.000347971 -0.000026401 6 7 -0.000238870 -0.000116944 0.000175949 7 7 -0.000048992 0.000066790 0.000074310 8 7 0.000231638 -0.000262657 0.000056628 9 7 -0.000042152 -0.000020521 -0.000036149 10 6 0.000191201 0.000313021 -0.000285087 11 6 0.000042072 -0.000117521 0.000108119 12 6 -0.000051647 0.000110598 -0.000002615 13 6 -0.000078848 -0.000078336 0.000291501 14 6 -0.000029577 -0.000056640 -0.000138071 15 6 0.000099841 0.000138430 -0.000355256 16 6 -0.000030089 0.000041235 -0.000181198 17 6 -0.000188835 -0.000029727 -0.000234174 18 6 0.000062711 0.000002897 0.000092288 19 6 0.000197120 0.000023267 0.000070347 20 6 0.000229536 0.000017605 0.000058331 21 6 -0.000286574 0.000316584 0.000091846 22 6 0.000019272 0.000020417 -0.000088002 23 6 -0.000528675 -0.000069854 -0.000160277 24 6 0.000082406 -0.000035442 0.000120980 25 6 -0.000029629 0.000104522 -0.000083278 26 6 0.000030433 0.000028595 -0.000020730 27 6 0.000047304 0.000077953 -0.000282769 28 6 -0.000078597 -0.000043862 0.000094711 29 6 -0.000122508 -0.000054241 0.000131604 30 6 0.000042862 0.000039062 -0.000188663 31 6 0.000025948 0.000033988 0.000133562 32 1 0.000030678 -0.000046196 -0.000008778 33 1 0.000024417 0.000006435 0.000039720 34 1 0.000014619 -0.000057568 -0.000088914 35 1 0.000015307 0.000013810 0.000029537 36 1 0.000034630 -0.000003203 0.000021069 37 1 -0.000007315 0.000012546 -0.000005090 38 1 0.000020786 0.000014791 -0.000004036 39 1 0.000053657 0.000036374 0.000069840 40 1 -0.000025462 -0.000001915 -0.000000041 41 1 -0.000043598 0.000000409 -0.000017100 42 1 0.000014939 -0.000072946 0.000000924 43 1 0.000039188 -0.000017762 -0.000006529 44 1 0.000008576 -0.000008555 -0.000007358 45 1 -0.000002704 0.000000926 0.000015680 46 1 0.000013182 0.000000019 0.000042575 47 1 0.000023606 0.000005413 0.000003057 48 1 0.000013294 0.000014820 -0.000032795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528675 RMS 0.000122694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322989 RMS 0.000061353 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= 1.31D-07 DEPred=-2.04D-06 R=-6.43D-02 Trust test=-6.43D-02 RLast= 4.65D-02 DXMaxT set to 8.23D-02 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00232 0.00399 0.00437 0.00711 0.00788 Eigenvalues --- 0.01069 0.01194 0.01315 0.01470 0.01706 Eigenvalues --- 0.01724 0.01748 0.01784 0.01841 0.01961 Eigenvalues --- 0.02044 0.02114 0.02122 0.02182 0.02190 Eigenvalues --- 0.02222 0.02224 0.02226 0.02234 0.02238 Eigenvalues --- 0.02257 0.02261 0.02284 0.02288 0.02314 Eigenvalues --- 0.02319 0.02333 0.02375 0.02419 0.02469 Eigenvalues --- 0.02526 0.02590 0.02805 0.03999 0.04804 Eigenvalues --- 0.05092 0.05496 0.05673 0.05680 0.05770 Eigenvalues --- 0.05947 0.06500 0.07676 0.09240 0.12683 Eigenvalues --- 0.15516 0.15717 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16025 0.16056 0.16367 0.16671 Eigenvalues --- 0.16851 0.17880 0.18820 0.21992 0.22363 Eigenvalues --- 0.22428 0.22829 0.23473 0.23667 0.23947 Eigenvalues --- 0.23982 0.24539 0.24746 0.24917 0.24990 Eigenvalues --- 0.24997 0.25000 0.25017 0.25085 0.26677 Eigenvalues --- 0.27587 0.28026 0.28990 0.29838 0.30206 Eigenvalues --- 0.30756 0.31791 0.32862 0.33790 0.34551 Eigenvalues --- 0.34940 0.34972 0.35034 0.35200 0.35524 Eigenvalues --- 0.35824 0.35933 0.35942 0.36004 0.36039 Eigenvalues --- 0.36067 0.36146 0.36273 0.36341 0.36448 Eigenvalues --- 0.36584 0.39950 0.41361 0.42146 0.42892 Eigenvalues --- 0.43450 0.43988 0.45618 0.46050 0.46412 Eigenvalues --- 0.47312 0.47692 0.47979 0.48003 0.48328 Eigenvalues --- 0.48431 0.48833 0.49298 0.50355 0.52638 Eigenvalues --- 0.53268 0.54056 0.55951 0.58717 0.60348 Eigenvalues --- 0.62525 0.66868 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.21854679D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59194 0.48459 -0.08800 0.84465 -0.57159 RFO-DIIS coefs: -0.30682 0.04523 Iteration 1 RMS(Cart)= 0.00254440 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29626 0.00023 -0.00038 0.00051 0.00013 3.29639 R2 3.23469 0.00007 -0.00024 0.00032 0.00008 3.23477 R3 2.55723 0.00012 -0.00013 0.00020 0.00007 2.55730 R4 2.53031 -0.00032 0.00034 -0.00047 -0.00014 2.53018 R5 2.65486 -0.00012 -0.00026 0.00022 -0.00005 2.65481 R6 1.83606 0.00001 -0.00004 0.00005 0.00001 1.83607 R7 2.55099 0.00003 -0.00047 0.00052 0.00005 2.55104 R8 2.72984 -0.00017 0.00024 -0.00029 -0.00005 2.72980 R9 2.53187 0.00016 -0.00003 0.00007 0.00004 2.53191 R10 2.44548 -0.00024 0.00019 -0.00028 -0.00009 2.44539 R11 2.59832 0.00006 -0.00021 0.00021 -0.00000 2.59831 R12 2.49557 -0.00004 0.00016 -0.00016 -0.00000 2.49557 R13 2.49372 -0.00020 -0.00009 0.00003 -0.00006 2.49366 R14 2.55396 0.00000 -0.00008 0.00005 -0.00003 2.55393 R15 2.19046 -0.00003 0.00002 -0.00004 -0.00002 2.19044 R16 2.93550 0.00018 -0.00099 0.00115 0.00016 2.93566 R17 2.91688 -0.00007 -0.00015 0.00021 0.00007 2.91695 R18 2.88400 0.00010 -0.00019 0.00022 0.00003 2.88403 R19 2.88358 0.00009 -0.00036 0.00039 0.00004 2.88362 R20 2.83398 0.00001 -0.00025 0.00027 0.00001 2.83399 R21 2.06134 -0.00000 -0.00003 0.00006 0.00003 2.06136 R22 2.05726 0.00003 -0.00005 0.00007 0.00002 2.05727 R23 2.05202 -0.00006 0.00013 -0.00017 -0.00004 2.05198 R24 2.62620 -0.00004 0.00009 -0.00008 0.00001 2.62621 R25 2.63016 0.00014 -0.00020 0.00020 -0.00000 2.63015 R26 2.05394 -0.00001 0.00011 -0.00013 -0.00002 2.05392 R27 2.05764 -0.00004 0.00004 -0.00004 0.00000 2.05764 R28 2.05706 -0.00001 0.00004 -0.00004 0.00000 2.05706 R29 2.60816 -0.00005 0.00008 -0.00010 -0.00002 2.60815 R30 2.62308 -0.00009 0.00010 -0.00013 -0.00004 2.62305 R31 2.04035 -0.00000 0.00001 0.00001 0.00002 2.04037 R32 2.58605 -0.00007 0.00014 -0.00016 -0.00002 2.58603 R33 2.77124 0.00004 -0.00018 0.00020 0.00002 2.77126 R34 2.61419 0.00010 -0.00021 0.00024 0.00003 2.61422 R35 2.03863 0.00002 -0.00004 0.00004 0.00000 2.03863 R36 2.61177 0.00006 -0.00009 0.00010 0.00001 2.61178 R37 2.04000 0.00003 -0.00007 0.00008 0.00001 2.04001 R38 2.03559 0.00002 -0.00006 0.00008 0.00002 2.03561 R39 2.03370 0.00002 -0.00008 0.00008 0.00000 2.03370 R40 2.64253 -0.00002 -0.00000 -0.00003 -0.00003 2.64250 R41 2.64190 0.00016 -0.00042 0.00044 0.00002 2.64193 R42 2.03509 0.00000 -0.00011 0.00013 0.00001 2.03510 R43 2.61034 -0.00007 0.00017 -0.00019 -0.00002 2.61032 R44 2.04271 0.00002 -0.00005 0.00007 0.00002 2.04273 R45 2.61209 -0.00011 0.00022 -0.00024 -0.00002 2.61207 R46 2.04076 -0.00003 0.00011 -0.00011 -0.00000 2.04076 R47 2.64265 0.00008 -0.00023 0.00023 -0.00000 2.64265 R48 2.04147 0.00002 -0.00006 0.00007 0.00001 2.04148 R49 2.64064 0.00002 -0.00003 0.00002 -0.00001 2.64062 R50 2.04160 0.00004 -0.00010 0.00012 0.00002 2.04162 R51 2.69760 -0.00005 0.00012 -0.00011 0.00001 2.69761 A1 1.55904 -0.00004 -0.00020 0.00017 -0.00002 1.55902 A2 1.86668 0.00003 -0.00097 0.00114 0.00017 1.86685 A3 2.09279 0.00002 0.00006 0.00005 0.00010 2.09289 A4 1.91178 -0.00004 0.00011 -0.00018 -0.00007 1.91171 A5 2.26885 0.00002 -0.00033 0.00035 0.00003 2.26888 A6 1.95483 0.00011 -0.00045 0.00055 0.00010 1.95493 A7 1.78908 0.00005 -0.00102 0.00118 0.00016 1.78924 A8 1.79013 0.00015 -0.00161 0.00182 0.00021 1.79034 A9 1.87132 -0.00002 -0.00108 0.00108 0.00000 1.87132 A10 1.89649 0.00015 -0.00067 0.00096 0.00029 1.89678 A11 1.93021 -0.00005 0.00024 -0.00047 -0.00023 1.92998 A12 1.92222 -0.00015 0.00084 -0.00098 -0.00014 1.92208 A13 1.91114 0.00012 0.00044 -0.00045 -0.00000 1.91113 A14 1.93153 -0.00006 0.00019 -0.00011 0.00008 1.93161 A15 1.93686 0.00002 -0.00039 0.00035 -0.00004 1.93681 A16 1.94690 -0.00007 -0.00011 0.00004 -0.00007 1.94683 A17 1.85440 0.00003 -0.00001 0.00013 0.00012 1.85452 A18 1.92210 0.00004 -0.00038 0.00041 0.00002 1.92212 A19 1.91635 -0.00001 0.00046 -0.00044 0.00002 1.91636 A20 1.88528 -0.00001 0.00050 -0.00054 -0.00004 1.88524 A21 1.92920 0.00009 -0.00038 0.00067 0.00029 1.92949 A22 1.90272 -0.00001 0.00009 0.00001 0.00011 1.90283 A23 1.88115 -0.00001 -0.00012 0.00002 -0.00011 1.88105 A24 1.88749 0.00003 0.00006 -0.00002 0.00003 1.88753 A25 1.95453 -0.00013 0.00026 -0.00053 -0.00026 1.95427 A26 1.90825 0.00001 0.00009 -0.00015 -0.00006 1.90819 A27 2.13894 0.00017 -0.00032 0.00062 0.00030 2.13924 A28 2.11052 -0.00014 0.00031 -0.00059 -0.00028 2.11024 A29 2.03373 -0.00002 0.00001 -0.00003 -0.00002 2.03371 A30 1.91338 -0.00004 0.00018 -0.00032 -0.00014 1.91324 A31 1.93022 0.00001 -0.00020 0.00023 0.00002 1.93024 A32 1.92280 -0.00000 0.00007 -0.00005 0.00002 1.92282 A33 1.90240 0.00003 -0.00015 0.00021 0.00006 1.90247 A34 1.89866 0.00001 0.00000 0.00002 0.00002 1.89868 A35 1.89591 -0.00000 0.00010 -0.00008 0.00001 1.89592 A36 1.98686 -0.00005 0.00045 -0.00050 -0.00005 1.98681 A37 2.11827 0.00004 -0.00031 0.00037 0.00006 2.11833 A38 2.17802 0.00001 -0.00014 0.00013 -0.00001 2.17801 A39 2.07479 0.00008 -0.00007 0.00019 0.00012 2.07490 A40 2.04821 -0.00007 0.00001 -0.00009 -0.00009 2.04813 A41 2.16016 -0.00001 0.00007 -0.00010 -0.00004 2.16013 A42 2.12884 0.00003 -0.00006 0.00009 0.00003 2.12888 A43 2.05775 -0.00010 0.00038 -0.00056 -0.00018 2.05757 A44 2.09657 0.00007 -0.00033 0.00047 0.00015 2.09672 A45 1.99982 -0.00003 0.00010 -0.00013 -0.00004 1.99978 A46 2.07255 0.00001 -0.00016 0.00013 -0.00003 2.07253 A47 2.21080 0.00001 0.00006 0.00000 0.00006 2.21086 A48 2.04420 0.00007 -0.00018 0.00026 0.00008 2.04428 A49 2.11439 -0.00002 0.00003 -0.00004 -0.00000 2.11439 A50 2.12459 -0.00005 0.00015 -0.00022 -0.00007 2.12452 A51 2.06789 0.00002 -0.00002 0.00005 0.00003 2.06792 A52 2.12308 0.00003 -0.00014 0.00019 0.00005 2.12313 A53 2.09222 -0.00005 0.00016 -0.00023 -0.00008 2.09214 A54 1.92770 -0.00007 0.00093 -0.00100 -0.00007 1.92763 A55 2.14099 -0.00002 -0.00038 0.00033 -0.00006 2.14093 A56 2.21448 0.00009 -0.00054 0.00067 0.00013 2.21461 A57 1.92421 0.00001 0.00010 -0.00009 0.00001 1.92422 A58 2.10881 0.00003 -0.00024 0.00028 0.00004 2.10886 A59 2.25016 -0.00003 0.00014 -0.00019 -0.00006 2.25010 A60 2.06758 0.00004 -0.00011 0.00015 0.00004 2.06762 A61 2.08406 0.00004 -0.00008 0.00012 0.00004 2.08410 A62 2.13154 -0.00009 0.00018 -0.00027 -0.00008 2.13146 A63 2.12628 -0.00002 0.00021 -0.00017 0.00003 2.12631 A64 2.08162 -0.00001 -0.00009 0.00005 -0.00004 2.08158 A65 2.07529 0.00003 -0.00012 0.00012 0.00001 2.07530 A66 2.00583 -0.00009 0.00159 -0.00180 -0.00021 2.00562 A67 2.12264 0.00003 -0.00066 0.00076 0.00010 2.12274 A68 2.15470 0.00007 -0.00093 0.00104 0.00011 2.15481 A69 2.10839 -0.00002 0.00010 -0.00010 0.00000 2.10839 A70 2.09840 0.00001 -0.00006 0.00004 -0.00002 2.09838 A71 2.07636 0.00001 -0.00004 0.00006 0.00002 2.07637 A72 2.10766 -0.00004 0.00008 -0.00013 -0.00005 2.10761 A73 2.07151 -0.00001 -0.00003 -0.00004 -0.00007 2.07144 A74 2.10402 0.00005 -0.00005 0.00017 0.00012 2.10413 A75 2.09123 0.00001 -0.00001 0.00004 0.00003 2.09126 A76 2.10145 0.00001 0.00005 -0.00000 0.00004 2.10149 A77 2.09049 -0.00002 -0.00004 -0.00004 -0.00008 2.09042 A78 2.09177 0.00002 0.00003 0.00004 0.00007 2.09184 A79 2.10121 0.00000 -0.00002 0.00003 0.00001 2.10122 A80 2.09020 -0.00002 -0.00001 -0.00007 -0.00008 2.09012 A81 2.09202 -0.00000 -0.00009 0.00002 -0.00007 2.09196 A82 2.09440 -0.00005 0.00008 -0.00009 -0.00001 2.09439 A83 2.09676 0.00005 0.00001 0.00007 0.00008 2.09684 A84 3.13966 0.00011 0.00021 0.00119 0.00139 3.14105 A85 3.14088 0.00005 0.00010 0.00064 0.00074 3.14162 D1 0.00533 -0.00000 -0.00023 0.00004 -0.00019 0.00514 D2 -3.12750 0.00000 0.00015 -0.00002 0.00013 -3.12736 D3 -0.00524 0.00001 -0.00022 0.00051 0.00028 -0.00495 D4 3.13324 0.00001 -0.00018 0.00028 0.00010 3.13334 D5 -2.87166 0.00008 0.00076 -0.00084 -0.00009 -2.87175 D6 -0.79445 -0.00002 0.00079 -0.00089 -0.00009 -0.79454 D7 1.32890 -0.00003 0.00074 -0.00069 0.00004 1.32895 D8 3.02265 0.00001 -0.00090 0.00077 -0.00014 3.02251 D9 0.01623 -0.00001 0.00025 -0.00078 -0.00053 0.01570 D10 -1.01454 -0.00009 0.00047 -0.00124 -0.00077 -1.01531 D11 1.05790 0.00000 0.00038 -0.00086 -0.00048 1.05742 D12 3.12744 0.00001 0.00047 -0.00102 -0.00056 3.12688 D13 1.96050 -0.00006 -0.00090 0.00061 -0.00029 1.96021 D14 -2.25024 0.00003 -0.00100 0.00100 -0.00001 -2.25025 D15 -0.18071 0.00004 -0.00091 0.00083 -0.00008 -0.18079 D16 -0.02286 0.00002 -0.00029 0.00088 0.00058 -0.02228 D17 3.12437 -0.00001 -0.00126 0.00125 -0.00001 3.12436 D18 -3.01137 -0.00001 0.00097 -0.00084 0.00013 -3.01124 D19 0.13586 -0.00004 0.00001 -0.00047 -0.00046 0.13540 D20 -0.00380 -0.00000 0.00062 -0.00058 0.00004 -0.00377 D21 3.12868 -0.00001 0.00022 -0.00052 -0.00030 3.12838 D22 -0.00040 0.00001 -0.00081 0.00100 0.00019 -0.00021 D23 -3.13637 0.00001 -0.00058 0.00070 0.00013 -3.13624 D24 -0.00489 0.00001 -0.00016 0.00049 0.00033 -0.00456 D25 3.13091 0.00001 -0.00013 0.00029 0.00016 3.13107 D26 0.01833 -0.00001 0.00016 -0.00051 -0.00034 0.01798 D27 -3.12920 0.00001 0.00117 -0.00090 0.00027 -3.12893 D28 -0.00820 0.00000 0.00000 -0.00001 -0.00000 -0.00821 D29 3.13930 -0.00000 -0.00003 0.00020 0.00017 3.13947 D30 -0.90942 0.00004 0.00077 -0.00017 0.00060 -0.90882 D31 1.24089 0.00006 -0.00009 0.00064 0.00055 1.24144 D32 -2.99181 0.00003 0.00044 0.00009 0.00053 -2.99128 D33 -2.96997 -0.00004 0.00173 -0.00141 0.00032 -2.96964 D34 -0.81966 -0.00002 0.00087 -0.00060 0.00027 -0.81938 D35 1.23083 -0.00005 0.00140 -0.00114 0.00026 1.23109 D36 1.18541 0.00005 0.00068 -0.00035 0.00032 1.18573 D37 -2.94746 0.00007 -0.00018 0.00045 0.00027 -2.94719 D38 -0.89698 0.00003 0.00035 -0.00009 0.00025 -0.89672 D39 1.28640 0.00006 0.00299 -0.00107 0.00192 1.28833 D40 -0.79527 -0.00001 0.00306 -0.00146 0.00160 -0.79367 D41 -2.89900 0.00003 0.00275 -0.00093 0.00181 -2.89718 D42 -2.95181 0.00004 0.00178 0.00024 0.00202 -2.94980 D43 1.24970 -0.00002 0.00185 -0.00016 0.00169 1.25139 D44 -0.85403 0.00001 0.00154 0.00037 0.00191 -0.85212 D45 -0.83614 0.00006 0.00301 -0.00104 0.00197 -0.83417 D46 -2.91782 -0.00001 0.00308 -0.00144 0.00165 -2.91617 D47 1.26164 0.00003 0.00277 -0.00091 0.00186 1.26350 D48 -3.03894 0.00006 0.00043 0.00258 0.00301 -3.03593 D49 0.10383 0.00004 0.00029 0.00256 0.00285 0.10668 D50 1.18584 0.00004 0.00134 0.00182 0.00315 1.18899 D51 -1.95458 0.00001 0.00119 0.00180 0.00299 -1.95159 D52 -0.93637 0.00018 -0.00013 0.00340 0.00328 -0.93310 D53 2.20640 0.00015 -0.00027 0.00339 0.00312 2.20951 D54 1.12716 -0.00002 -0.00151 0.00165 0.00014 1.12730 D55 -0.97099 -0.00003 -0.00131 0.00144 0.00014 -0.97086 D56 -3.06714 -0.00003 -0.00135 0.00144 0.00009 -3.06705 D57 -1.03736 0.00003 -0.00082 0.00106 0.00024 -1.03711 D58 -3.13551 0.00002 -0.00062 0.00086 0.00024 -3.13527 D59 1.05153 0.00002 -0.00066 0.00085 0.00020 1.05172 D60 -3.11118 0.00002 -0.00148 0.00175 0.00027 -3.11091 D61 1.07385 0.00001 -0.00128 0.00154 0.00026 1.07412 D62 -1.02229 0.00001 -0.00132 0.00154 0.00022 -1.02207 D63 1.85874 -0.00003 0.00144 -0.00197 -0.00052 1.85822 D64 -1.27309 -0.00003 0.00186 -0.00203 -0.00016 -1.27325 D65 -2.26575 -0.00002 0.00058 -0.00120 -0.00061 -2.26637 D66 0.88560 -0.00002 0.00101 -0.00126 -0.00025 0.88534 D67 -0.17302 -0.00002 0.00122 -0.00183 -0.00060 -0.17362 D68 2.97834 -0.00001 0.00164 -0.00189 -0.00024 2.97809 D69 0.00574 0.00005 -0.00004 0.00042 0.00038 0.00612 D70 3.13965 -0.00000 -0.00018 0.00021 0.00004 3.13968 D71 -3.13698 0.00008 0.00010 0.00043 0.00053 -3.13644 D72 -0.00307 0.00002 -0.00004 0.00023 0.00019 -0.00289 D73 -3.14133 -0.00001 0.00037 -0.00048 -0.00011 -3.14144 D74 0.00809 -0.00001 0.00104 -0.00121 -0.00017 0.00792 D75 0.00137 -0.00003 0.00024 -0.00050 -0.00026 0.00111 D76 -3.13240 -0.00003 0.00090 -0.00122 -0.00032 -3.13271 D77 3.13637 -0.00005 -0.00032 -0.00002 -0.00034 3.13604 D78 -0.00192 -0.00004 -0.00028 0.00003 -0.00025 -0.00217 D79 0.00236 0.00000 -0.00019 0.00019 -0.00000 0.00236 D80 -3.13593 0.00001 -0.00015 0.00023 0.00009 -3.13585 D81 0.00089 0.00002 -0.00021 0.00034 0.00014 0.00103 D82 -3.14091 0.00001 0.00023 -0.00021 0.00002 -3.14089 D83 3.13448 0.00002 -0.00088 0.00108 0.00020 3.13468 D84 -0.00732 0.00001 -0.00045 0.00053 0.00008 -0.00724 D85 0.00439 -0.00001 0.00062 -0.00095 -0.00033 0.00406 D86 -3.13376 -0.00001 0.00058 -0.00071 -0.00013 -3.13389 D87 3.13984 -0.00001 0.00037 -0.00063 -0.00026 3.13958 D88 0.00168 -0.00002 0.00032 -0.00038 -0.00006 0.00163 D89 -3.02321 -0.00003 0.00048 -0.00073 -0.00025 -3.02346 D90 0.11813 -0.00002 -0.00011 -0.00002 -0.00014 0.11799 D91 0.12476 -0.00002 0.00074 -0.00107 -0.00033 0.12443 D92 -3.01709 -0.00001 0.00015 -0.00036 -0.00021 -3.01730 D93 3.14156 0.00000 -0.00019 0.00021 0.00002 3.14158 D94 0.00012 -0.00002 0.00023 -0.00036 -0.00013 -0.00001 D95 -0.00335 -0.00001 -0.00023 0.00016 -0.00007 -0.00342 D96 3.13839 -0.00003 0.00018 -0.00040 -0.00022 3.13817 D97 3.14007 -0.00001 0.00038 -0.00047 -0.00009 3.13999 D98 -0.00168 0.00001 -0.00004 0.00010 0.00007 -0.00161 D99 -0.00131 0.00000 -0.00005 0.00007 0.00003 -0.00129 D100 3.14012 0.00002 -0.00046 0.00064 0.00018 3.14030 D101 -3.13747 0.00001 -0.00045 0.00055 0.00010 -3.13738 D102 0.01370 0.00000 -0.00027 0.00034 0.00007 0.01377 D103 0.00437 -0.00000 0.00013 -0.00015 -0.00002 0.00435 D104 -3.12764 -0.00001 0.00032 -0.00037 -0.00005 -3.12769 D105 3.13845 -0.00001 0.00044 -0.00054 -0.00010 3.13836 D106 -0.00111 -0.00000 0.00026 -0.00032 -0.00006 -0.00117 D107 -0.00338 0.00000 -0.00014 0.00015 0.00002 -0.00337 D108 3.14024 0.00001 -0.00031 0.00037 0.00005 3.14029 D109 -0.00257 0.00000 -0.00007 0.00009 0.00002 -0.00254 D110 -3.13940 -0.00000 0.00010 -0.00013 -0.00003 -3.13943 D111 3.12957 0.00001 -0.00025 0.00030 0.00005 3.12962 D112 -0.00727 0.00000 -0.00008 0.00008 0.00000 -0.00727 D113 0.00061 -0.00000 0.00007 -0.00009 -0.00002 0.00059 D114 -3.14000 0.00000 -0.00009 0.00010 0.00002 -3.13998 D115 3.14013 -0.00001 0.00026 -0.00031 -0.00006 3.14008 D116 -0.00047 -0.00000 0.00010 -0.00012 -0.00002 -0.00049 D117 -0.00028 -0.00000 0.00001 -0.00003 -0.00002 -0.00030 D118 -3.13971 -0.00001 0.00020 -0.00027 -0.00007 -3.13978 D119 3.13659 0.00000 -0.00016 0.00019 0.00002 3.13661 D120 -0.00284 -0.00000 0.00003 -0.00005 -0.00002 -0.00286 D121 0.00125 0.00000 -0.00001 0.00003 0.00002 0.00127 D122 3.14068 0.00001 -0.00020 0.00027 0.00007 3.14075 D123 -3.14132 -0.00000 0.00015 -0.00016 -0.00001 -3.14133 D124 -0.00189 0.00000 -0.00004 0.00007 0.00003 -0.00186 Item Value Threshold Converged? Maximum Force 0.000323 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.015779 0.000006 NO RMS Displacement 0.002544 0.000004 NO Predicted change in Energy=-2.351813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.736895 -1.595902 2.606441 2 9 0 -3.550953 -0.922705 1.744114 3 9 0 -6.930063 -0.943742 -1.484710 4 8 0 -0.779721 0.289272 -1.226025 5 7 0 -2.158818 1.987065 0.790358 6 7 0 1.556871 -1.053068 0.245343 7 7 0 -1.947662 2.719876 -0.323542 8 7 0 -3.767642 3.464593 0.775189 9 7 0 8.632142 0.826094 -1.739996 10 6 0 -1.498741 -0.196563 -0.121207 11 6 0 -0.868072 -1.560035 0.274405 12 6 0 -1.359533 0.810113 1.040632 13 6 0 -2.966970 -0.400605 -0.484310 14 6 0 -0.775407 -2.489523 -0.932232 15 6 0 0.486119 -1.381501 0.893555 16 6 0 -3.927436 -0.756486 0.454947 17 6 0 -3.409055 -0.236476 -1.793805 18 6 0 2.648603 -0.945999 1.074317 19 6 0 -5.261244 -0.945149 0.154550 20 6 0 -4.738897 -0.416222 -2.148645 21 6 0 -3.253447 2.434585 1.420169 22 6 0 2.389242 -1.202933 2.393189 23 6 0 -5.642286 -0.767452 -1.163399 24 6 0 3.942032 -0.572922 0.492560 25 6 0 -2.937423 3.593227 -0.283438 26 6 0 5.119539 -0.580396 1.246751 27 6 0 4.003793 -0.198952 -0.853125 28 6 0 6.325876 -0.220212 0.678356 29 6 0 5.205929 0.162140 -1.431994 30 6 0 6.375946 0.154332 -0.668051 31 6 0 7.620929 0.525134 -1.259933 32 1 0 -1.528032 -1.995091 1.026124 33 1 0 -0.312969 1.100861 1.113804 34 1 0 -1.681673 0.385650 1.986757 35 1 0 -0.093073 -2.068242 -1.665900 36 1 0 -1.753998 -2.619421 -1.391685 37 1 0 -0.402519 -3.465440 -0.626484 38 1 0 -1.001226 1.230956 -1.316530 39 1 0 -2.679593 0.031843 -2.543254 40 1 0 -5.972432 -1.216320 0.919065 41 1 0 -5.075889 -0.288144 -3.166195 42 1 0 -3.624946 1.989154 2.327878 43 1 0 3.063372 -1.180044 3.231761 44 1 0 -3.055603 4.348000 -1.042471 45 1 0 5.098518 -0.878287 2.285648 46 1 0 3.092477 -0.195618 -1.432545 47 1 0 7.232035 -0.230186 1.266433 48 1 0 5.246604 0.451560 -2.472091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425206 0.000000 3 F 8.714647 4.673770 0.000000 4 O 4.532307 4.239145 6.278053 0.000000 5 N 4.951865 3.363697 6.044034 2.974930 0.000000 6 N 2.557697 5.324770 8.662164 3.070255 4.831749 7 N 5.866650 4.484879 6.292434 2.843659 1.349952 8 N 7.018044 4.498239 5.877199 4.797415 2.184407 9 N 9.332336 12.791604 15.664601 9.441160 11.144297 10 C 3.794243 2.866754 5.649485 1.404867 2.456600 11 C 2.831183 3.124754 6.342085 2.383073 3.809744 12 C 3.554669 2.880949 6.362717 2.396913 1.444545 13 C 4.969919 2.362096 4.123337 2.410421 2.824686 14 C 3.950674 4.161899 6.369808 2.794286 4.992092 15 C 1.744373 4.151132 7.800483 2.981016 4.284107 16 C 5.204761 1.353263 3.579539 3.718520 3.281400 17 C 6.196702 3.606650 3.604617 2.740836 3.631133 18 C 2.534641 6.235677 9.914608 4.309393 5.638687 19 C 6.512521 2.335019 2.339259 4.849107 4.315922 20 C 7.347570 4.101379 2.349531 4.126018 4.590244 21 C 5.794385 3.385978 5.776584 4.209992 1.339832 22 C 1.711769 5.982119 10.097264 5.036638 5.781869 23 C 7.456003 3.584886 1.338913 4.976457 4.851709 24 C 3.973397 7.604839 11.056653 5.098222 6.622884 25 C 6.984202 4.988088 6.161843 4.057125 2.083031 26 C 4.699742 8.691489 12.360655 6.455401 7.731405 27 C 4.959102 8.021450 10.977378 4.822802 6.742216 28 C 6.070152 9.958971 13.450736 7.373992 8.767819 29 C 6.274706 9.378035 12.186388 5.990542 7.906244 30 C 6.751630 10.272384 13.376194 7.178657 8.850314 31 C 8.175425 11.658966 14.626671 8.404029 10.098732 32 H 2.790456 2.399528 6.049096 3.294004 4.038694 33 H 3.256180 3.869968 7.397203 2.520185 2.072953 34 H 3.187480 2.294532 6.431483 3.338379 2.055132 35 H 4.377768 4.989729 6.931217 2.494564 5.171656 36 H 4.820493 3.992635 5.441342 3.071996 5.113209 37 H 3.904516 4.690190 7.050131 3.820942 5.901003 38 H 5.138277 4.528455 6.317334 0.971608 2.520059 39 H 6.390720 4.477941 4.487626 2.326129 3.899624 40 H 6.928665 2.574971 2.601824 5.816569 4.982158 41 H 8.295904 5.180660 2.587501 4.749182 5.416659 42 H 5.652954 2.970720 5.836223 4.859540 2.124501 43 H 2.444680 6.784440 11.053040 6.066310 6.577408 44 H 7.938991 5.982538 6.573397 4.656887 3.120496 45 H 4.431888 8.666521 12.605818 6.946131 7.944498 46 H 4.880878 7.399661 10.050558 3.907900 6.105858 47 H 6.771089 10.815757 14.444479 8.406571 9.660796 48 H 7.093734 9.852005 12.296057 6.155941 8.236603 6 7 8 9 10 6 N 0.000000 7 N 5.180781 0.000000 8 N 7.002888 2.252585 0.000000 9 N 7.585003 10.840895 12.924491 0.000000 10 C 3.194483 2.957716 4.399489 10.310242 0.000000 11 C 2.477541 4.454289 5.822815 10.000274 1.553483 12 C 3.550963 2.419517 3.593844 10.371389 1.543582 13 C 4.628524 3.286675 4.143328 11.731194 1.526163 14 C 2.981544 5.374246 6.878972 10.007386 2.537447 15 C 1.294047 4.921982 6.449272 8.841196 2.524577 16 C 5.496319 4.075616 4.236225 12.847776 2.558130 17 C 5.430043 3.610728 4.519539 12.088109 2.539386 18 C 1.374969 6.043037 7.791726 6.845685 4.380798 19 C 6.819574 4.963950 4.697006 14.133392 3.846148 20 C 6.765607 4.577893 4.955086 13.434843 3.828494 21 C 6.056657 2.197041 1.319588 12.403270 3.518206 22 C 2.308364 6.448084 7.893728 7.757188 4.738289 23 C 7.341253 5.149472 5.018228 14.374670 4.310574 24 C 2.445537 6.796841 8.707496 5.379468 5.488203 25 C 6.485857 1.320597 1.351481 11.984716 4.056924 26 C 3.730796 7.956314 9.775801 4.820503 6.769066 27 C 2.814884 6.649799 8.744608 4.822745 5.550999 28 C 4.860511 8.837384 10.745523 3.501720 7.865399 29 C 4.195928 7.677535 9.813400 3.503518 6.841011 30 C 5.051295 8.716831 10.767225 2.586649 7.901446 31 C 6.444329 9.861626 11.936569 1.159133 9.218781 32 H 3.318682 4.922256 5.906520 10.901359 2.133525 33 H 2.981599 2.712821 4.199602 9.393331 2.148165 34 H 3.948493 3.294972 3.911401 10.975311 2.194526 35 H 2.721350 5.307307 7.076273 9.193043 2.804490 36 H 4.011879 5.448534 6.765008 10.948278 2.747638 37 H 3.227821 6.382584 7.830332 10.063909 3.484619 38 H 3.768298 2.024512 4.125225 9.651166 1.927207 39 H 5.186611 3.562073 4.896906 11.367999 2.704237 40 H 7.561148 5.765109 5.176171 14.984513 4.704889 41 H 7.497814 5.187935 5.597237 13.826991 4.698546 42 H 6.359505 3.221376 2.146654 12.966747 3.911026 43 H 3.347292 7.277364 8.618013 7.730081 5.746521 44 H 7.218373 2.096468 2.142731 12.226763 4.891380 45 H 4.091045 8.330864 9.987536 5.621141 7.055602 46 H 2.430764 5.927309 8.082850 5.641481 4.774818 47 H 5.824710 9.772294 11.614026 3.480610 8.840426 48 H 4.823120 7.843404 10.043895 3.483978 7.172615 11 12 13 14 15 11 C 0.000000 12 C 2.538944 0.000000 13 C 2.515015 2.524903 0.000000 14 C 1.525945 3.888572 3.060581 0.000000 15 C 1.499685 2.869012 3.845060 2.480456 0.000000 16 C 3.168280 3.064537 1.389731 3.855252 4.479117 17 C 3.533539 3.651017 1.391818 3.571362 4.868816 18 C 3.658401 4.376095 5.853326 4.258233 2.213294 19 C 4.437614 4.369146 2.443024 4.867126 5.811086 20 C 4.707735 4.805777 2.431046 4.635459 6.122706 21 C 4.791636 2.523860 3.427449 5.993439 5.368816 22 C 3.902161 4.464871 6.132922 4.767468 2.429541 23 C 5.048623 5.068376 2.784431 5.167734 6.493494 24 C 4.915189 5.506338 6.979848 5.287497 3.571825 25 C 5.581175 3.462459 3.998989 6.488072 6.152549 26 C 6.144642 6.629809 8.271669 6.568342 4.715410 27 C 5.182561 5.776659 6.983424 5.300352 4.101627 28 C 7.328792 7.762624 9.367034 7.627057 5.957992 29 C 6.539967 7.045497 8.246881 6.561818 5.483394 30 C 7.503537 7.949042 9.361185 7.628998 6.283904 31 C 8.874979 9.274832 10.656556 8.927150 7.692742 32 H 1.090826 2.810297 2.625708 2.155473 2.109709 33 H 2.844837 1.088662 3.442686 4.158241 2.617091 34 H 2.716576 1.085861 2.894193 4.196240 3.002870 35 H 2.150275 4.148996 3.526536 1.086889 2.712543 36 H 2.164029 4.222970 2.686592 1.088857 3.431165 37 H 2.158451 4.687804 3.998730 1.088551 2.728186 38 H 3.215343 2.421096 2.686769 3.747084 3.731165 39 H 3.708758 3.897756 2.123405 3.546632 4.881693 40 H 5.156377 5.039846 3.415795 5.661927 6.460714 41 H 5.582219 5.719691 3.413605 5.322669 6.972298 42 H 4.941037 2.859937 3.748637 6.229505 5.506310 43 H 4.934228 5.322016 7.126130 5.812900 3.485689 44 H 6.436174 4.442141 4.782117 7.208548 7.008507 45 H 6.333251 6.790226 8.541249 6.888674 4.844106 46 H 4.523412 5.191194 6.136616 4.524692 3.689195 47 H 8.268274 8.657266 10.349582 8.605688 6.853609 48 H 6.998501 7.490583 8.493542 6.876464 6.111457 16 17 18 19 20 16 C 0.000000 17 C 2.365591 0.000000 18 C 6.607861 6.739789 0.000000 19 C 1.380172 2.780092 7.963143 0.000000 20 C 2.748261 1.388056 8.077332 2.420190 0.000000 21 C 3.401301 4.181915 6.810444 4.129848 4.803134 22 C 6.622426 7.217009 1.368469 7.975456 8.488671 23 C 2.357938 2.380477 8.589417 1.383386 1.382094 24 C 7.871699 7.705787 1.466488 9.217001 9.075189 25 C 4.521652 4.143702 7.324735 5.117502 4.774933 26 C 9.083266 9.060914 2.503782 10.444453 10.428059 27 C 8.057685 7.472389 2.471770 9.349499 8.840826 28 C 10.269758 10.043940 3.769071 11.621586 11.421890 29 C 9.371381 8.631787 3.748263 10.644478 9.987375 30 C 10.404345 9.857296 4.259068 11.717923 11.227529 31 C 11.745131 11.069129 5.686562 13.042733 12.427440 32 H 2.759987 3.818767 4.306645 3.974783 4.783476 33 H 4.116820 4.452911 3.600291 5.439830 5.703854 34 H 2.948622 4.202802 4.621376 4.235722 5.204918 35 H 4.573953 3.790444 4.035468 5.593333 4.954381 36 H 3.406525 2.929051 5.316427 4.182680 3.786383 37 H 4.575256 4.563782 4.306931 5.528932 5.515331 38 H 3.956105 2.859858 4.876117 5.004724 4.168429 39 H 3.341824 1.079715 6.514035 3.859739 2.144111 40 H 2.146826 3.858842 8.626669 1.078798 3.401854 41 H 3.827657 2.159736 8.836430 3.390186 1.079526 42 H 3.337350 4.689170 7.038747 4.001369 5.202497 43 H 7.534023 8.248573 2.209384 8.878268 9.508291 44 H 5.390559 4.659061 8.065058 5.857912 5.172515 45 H 9.210545 9.456884 2.733860 10.576895 10.800518 46 H 7.290842 6.511689 2.654139 8.536119 7.867139 47 H 11.201308 11.072394 4.642968 12.563021 12.449923 48 H 9.705151 8.709415 4.613002 10.920848 10.028355 21 22 23 24 25 21 C 0.000000 22 C 6.783675 0.000000 23 C 4.757564 8.794567 0.000000 24 C 7.853692 2.533863 9.728268 0.000000 25 C 2.084370 7.651199 5.206355 8.079968 0.000000 26 C 8.900959 3.025953 11.029990 1.398349 9.201915 27 C 8.048038 3.762088 9.667797 1.398047 7.930047 28 C 9.968032 4.404938 12.121405 2.416948 10.063601 29 C 9.211942 4.942587 10.891283 2.416952 8.910989 30 C 10.113625 5.206454 12.063704 2.792821 9.935429 31 C 11.361382 6.610754 13.326401 4.220336 11.038366 32 H 4.770153 4.223910 4.819564 5.677046 5.910214 33 H 3.243315 3.774418 6.089160 4.614383 3.879682 34 H 2.643791 4.388750 5.190336 5.897249 4.125439 35 H 6.307713 4.835996 5.721742 4.814250 6.484887 36 H 5.974768 5.787759 4.312852 6.339030 6.420724 37 H 6.864902 4.693751 5.917988 5.337981 7.507876 38 H 3.743092 5.584004 5.055346 5.564403 3.224354 39 H 4.670246 7.182356 3.364584 7.309434 4.225719 40 H 4.579639 8.490632 2.155721 9.944470 5.812833 41 H 5.636424 9.352635 2.135822 9.736041 5.286621 42 H 1.077198 6.809122 4.884418 8.197060 3.140813 43 H 7.499974 1.076187 9.760950 2.940045 8.435063 44 H 3.124883 8.500762 5.733533 8.691300 1.076931 45 H 9.026599 2.730775 11.281537 2.155428 9.548350 46 H 7.438192 4.018142 8.757598 2.137787 7.213562 47 H 10.819888 5.066405 13.112623 3.397126 10.974446 48 H 9.556827 5.879865 11.034791 3.397150 9.035407 26 27 28 29 30 26 C 0.000000 27 C 2.408291 0.000000 28 C 1.381324 2.781718 0.000000 29 C 2.781096 1.382247 2.419515 0.000000 30 C 2.405171 2.405446 1.398428 1.397358 0.000000 31 C 3.709800 3.711262 2.447380 2.448182 1.427516 32 H 6.800017 6.112182 8.059467 7.486135 8.364395 33 H 5.688272 4.918613 6.783002 6.149838 6.986594 34 H 6.909220 6.382100 8.136327 7.692650 8.486856 35 H 6.153742 4.575933 7.079101 5.754019 6.912579 36 H 7.639664 6.269041 8.679035 7.495284 8.620518 37 H 6.505814 5.489708 7.583233 6.727768 7.684534 38 H 6.878601 5.225858 7.731228 6.299561 7.483468 39 H 8.692837 6.897641 9.567695 7.964504 9.248468 40 H 11.115017 10.183357 12.340931 11.505798 12.525177 41 H 11.113337 9.370106 12.032683 10.436762 11.729494 42 H 9.178096 8.550102 10.325749 9.770311 10.600000 43 H 2.920217 4.305023 4.252657 5.304962 5.287933 44 H 9.816443 8.399148 10.575536 9.269631 10.328656 45 H 1.080966 3.392906 2.126701 3.861979 3.379713 46 H 3.381666 1.079925 3.861526 2.143518 3.389408 47 H 2.141419 3.862001 1.080305 3.397136 2.150110 48 H 3.861458 2.142148 3.397267 1.080380 2.149027 31 32 33 34 35 31 C 0.000000 32 H 9.761202 0.000000 33 H 8.301375 3.327008 0.000000 34 H 9.853875 2.571838 1.773957 0.000000 35 H 8.148389 3.051467 4.221176 4.678370 0.000000 36 H 9.889127 2.507319 4.711108 4.522118 1.771345 37 H 8.983410 2.481898 4.887507 4.826609 1.768702 38 H 8.651181 4.021558 2.529257 3.476960 3.439696 39 H 10.391872 4.263217 4.485285 4.652099 3.445315 40 H 13.876605 4.513385 6.118560 4.702860 6.478787 41 H 12.864853 5.751218 6.552338 6.207062 5.499827 42 H 11.894766 4.686771 3.637614 2.542421 6.699766 43 H 6.622256 5.158500 4.592162 5.149455 5.893991 44 H 11.342395 6.844513 4.766076 5.173405 7.094605 45 H 4.572012 6.837017 5.880002 6.903467 6.631993 46 H 4.588699 5.534641 4.445426 5.901017 3.702553 47 H 2.665384 8.939318 7.663033 8.963945 8.101496 48 H 2.666863 8.007453 6.647487 8.239338 5.959153 36 37 38 39 40 36 H 0.000000 37 H 1.768552 0.000000 38 H 3.923992 4.784428 0.000000 39 H 3.035134 4.592392 2.399925 0.000000 40 H 5.010334 6.202515 5.974942 4.938457 0.000000 41 H 4.429300 6.195622 4.725654 2.496535 4.284232 42 H 6.210842 6.990343 4.554172 5.334106 4.215508 43 H 6.830455 5.667583 6.559026 8.234144 9.327146 44 H 7.096554 8.262067 3.743199 4.585079 6.581578 45 H 7.969397 6.740569 7.391309 9.200306 11.160096 46 H 5.418930 4.853500 4.336701 5.882363 9.420429 47 H 9.670720 8.505082 8.751755 10.621805 13.245795 48 H 7.720533 7.117707 6.401419 7.937621 11.838435 41 42 43 44 45 41 H 0.000000 42 H 6.121777 0.000000 43 H 10.391194 7.456167 0.000000 44 H 5.485033 4.153017 9.288175 0.000000 45 H 11.558089 9.182746 2.264510 10.241100 0.000000 46 H 8.350827 8.002361 4.767148 7.654770 4.279626 47 H 13.081917 11.132214 4.705581 11.494622 2.451679 48 H 10.372214 10.203348 6.321595 9.281848 4.942317 46 47 48 46 H 0.000000 47 H 4.941824 0.000000 48 H 2.477854 4.287572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892050 0.0624911 0.0605007 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.6243750673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.5845356128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000274 0.000553 0.000119 Rot= 1.000000 -0.000031 -0.000002 0.000028 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2251 86. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55054680 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 -0.000004354 -0.000029758 0.000222844 2 9 0.000001500 0.000003321 0.000111967 3 9 0.000263453 0.000033274 0.000062692 4 8 -0.000078850 0.000011512 0.000062265 5 7 0.000137356 -0.000222383 -0.000059953 6 7 -0.000215807 -0.000095137 0.000134142 7 7 0.000012131 -0.000059636 -0.000017009 8 7 0.000154853 -0.000193722 0.000114964 9 7 -0.000003317 0.000001857 0.000009988 10 6 0.000122544 0.000317628 -0.000232225 11 6 0.000040733 -0.000100641 0.000078704 12 6 -0.000034875 0.000108604 -0.000000827 13 6 -0.000085214 -0.000064998 0.000298986 14 6 -0.000028937 -0.000054982 -0.000113065 15 6 0.000086569 0.000144157 -0.000304216 16 6 -0.000025861 0.000037747 -0.000185877 17 6 -0.000181705 -0.000049614 -0.000239481 18 6 0.000063820 -0.000021905 0.000083640 19 6 0.000174967 0.000019733 0.000061630 20 6 0.000206041 0.000018226 0.000044416 21 6 -0.000310456 0.000259991 0.000052267 22 6 0.000000742 0.000039641 -0.000080386 23 6 -0.000454938 -0.000059794 -0.000130814 24 6 0.000067093 -0.000032193 0.000112742 25 6 0.000031547 0.000032662 -0.000007047 26 6 0.000028687 0.000017462 0.000002730 27 6 0.000050516 0.000068408 -0.000255775 28 6 -0.000061866 -0.000036940 0.000092648 29 6 -0.000111103 -0.000035347 0.000083348 30 6 0.000060297 0.000044249 -0.000107687 31 6 -0.000046373 -0.000005161 0.000026044 32 1 -0.000022182 -0.000021963 0.000011394 33 1 0.000020240 0.000005117 0.000029411 34 1 0.000023727 -0.000043320 -0.000073020 35 1 0.000017707 0.000008793 0.000017929 36 1 0.000039334 -0.000002642 0.000022576 37 1 -0.000006596 0.000014184 -0.000004493 38 1 -0.000009531 -0.000035784 0.000021233 39 1 0.000037108 0.000036110 0.000064819 40 1 -0.000022763 0.000000221 0.000003433 41 1 -0.000036192 0.000000631 -0.000018045 42 1 0.000012690 -0.000048768 -0.000014210 43 1 0.000033051 -0.000016748 -0.000002319 44 1 0.000009691 -0.000014341 -0.000000276 45 1 -0.000000478 0.000003489 0.000007837 46 1 0.000021451 0.000002630 0.000032763 47 1 0.000015784 0.000002972 0.000007868 48 1 0.000007769 0.000013152 -0.000028555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454938 RMS 0.000105879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272877 RMS 0.000051725 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= -2.07D-06 DEPred=-2.35D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 9.87D-03 DXNew= 1.3833D-01 2.9618D-02 Trust test= 8.82D-01 RLast= 9.87D-03 DXMaxT set to 8.23D-02 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00249 0.00383 0.00437 0.00689 0.00740 Eigenvalues --- 0.01080 0.01181 0.01317 0.01494 0.01718 Eigenvalues --- 0.01742 0.01771 0.01841 0.01864 0.02011 Eigenvalues --- 0.02067 0.02114 0.02122 0.02182 0.02190 Eigenvalues --- 0.02222 0.02225 0.02227 0.02237 0.02251 Eigenvalues --- 0.02258 0.02262 0.02284 0.02288 0.02314 Eigenvalues --- 0.02321 0.02334 0.02403 0.02429 0.02525 Eigenvalues --- 0.02574 0.02620 0.03330 0.04029 0.04811 Eigenvalues --- 0.05155 0.05506 0.05675 0.05693 0.05772 Eigenvalues --- 0.05952 0.06488 0.07783 0.09279 0.12772 Eigenvalues --- 0.15810 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16059 0.16063 0.16400 0.16788 Eigenvalues --- 0.17715 0.18367 0.19094 0.22005 0.22408 Eigenvalues --- 0.22555 0.22977 0.23494 0.23674 0.23958 Eigenvalues --- 0.24136 0.24593 0.24903 0.24981 0.24998 Eigenvalues --- 0.25000 0.25013 0.25104 0.25145 0.26612 Eigenvalues --- 0.27754 0.28658 0.29059 0.29870 0.30004 Eigenvalues --- 0.31249 0.31723 0.32720 0.33805 0.34765 Eigenvalues --- 0.34947 0.34973 0.35050 0.35222 0.35474 Eigenvalues --- 0.35842 0.35933 0.35949 0.36001 0.36036 Eigenvalues --- 0.36075 0.36149 0.36267 0.36350 0.36451 Eigenvalues --- 0.36532 0.40648 0.41514 0.42159 0.42896 Eigenvalues --- 0.43485 0.44070 0.45698 0.46102 0.46511 Eigenvalues --- 0.47311 0.47989 0.48018 0.48295 0.48410 Eigenvalues --- 0.48449 0.48828 0.49369 0.51062 0.52643 Eigenvalues --- 0.53529 0.54176 0.56114 0.59380 0.60261 Eigenvalues --- 0.63578 0.67336 1.28600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.01366621D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73231 -0.62319 -0.50568 0.02770 -0.02669 RFO-DIIS coefs: 0.24116 0.06848 0.08591 Iteration 1 RMS(Cart)= 0.00917531 RMS(Int)= 0.00002367 Iteration 2 RMS(Cart)= 0.00004482 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29639 0.00021 0.00072 0.00017 0.00089 3.29728 R2 3.23477 0.00005 0.00035 -0.00010 0.00025 3.23502 R3 2.55730 0.00011 0.00038 -0.00001 0.00037 2.55767 R4 2.53018 -0.00027 -0.00070 0.00001 -0.00069 2.52949 R5 2.65481 -0.00012 -0.00025 -0.00012 -0.00036 2.65445 R6 1.83607 -0.00004 -0.00003 -0.00008 -0.00011 1.83597 R7 2.55104 -0.00004 0.00009 -0.00018 -0.00009 2.55095 R8 2.72980 -0.00023 -0.00061 -0.00022 -0.00083 2.72897 R9 2.53191 0.00017 0.00039 0.00003 0.00042 2.53234 R10 2.44539 -0.00021 -0.00044 0.00001 -0.00042 2.44497 R11 2.59831 0.00006 0.00005 0.00008 0.00013 2.59844 R12 2.49557 -0.00004 -0.00003 -0.00001 -0.00003 2.49554 R13 2.49366 -0.00022 -0.00043 -0.00005 -0.00048 2.49318 R14 2.55393 0.00005 -0.00003 0.00013 0.00010 2.55403 R15 2.19044 -0.00001 -0.00005 0.00004 -0.00002 2.19043 R16 2.93566 0.00013 0.00076 -0.00007 0.00069 2.93635 R17 2.91695 -0.00010 -0.00017 -0.00016 -0.00033 2.91661 R18 2.88403 0.00010 0.00025 0.00015 0.00040 2.88443 R19 2.88362 0.00007 0.00021 -0.00001 0.00020 2.88382 R20 2.83399 0.00001 0.00008 -0.00001 0.00007 2.83406 R21 2.06136 0.00003 0.00023 0.00004 0.00027 2.06163 R22 2.05727 0.00002 0.00007 -0.00001 0.00006 2.05733 R23 2.05198 -0.00006 -0.00018 -0.00012 -0.00031 2.05167 R24 2.62621 -0.00008 -0.00022 -0.00003 -0.00024 2.62597 R25 2.63015 0.00015 0.00029 0.00014 0.00043 2.63059 R26 2.05392 -0.00000 -0.00003 0.00004 0.00000 2.05393 R27 2.05764 -0.00005 -0.00005 -0.00006 -0.00011 2.05753 R28 2.05706 -0.00001 -0.00001 -0.00002 -0.00003 2.05703 R29 2.60815 -0.00005 -0.00010 -0.00002 -0.00012 2.60803 R30 2.62305 -0.00009 -0.00024 -0.00006 -0.00029 2.62275 R31 2.04037 -0.00001 0.00001 -0.00001 -0.00000 2.04036 R32 2.58603 -0.00006 -0.00013 -0.00002 -0.00015 2.58589 R33 2.77126 0.00004 0.00008 0.00001 0.00008 2.77134 R34 2.61422 0.00009 0.00016 0.00002 0.00019 2.61441 R35 2.03863 0.00002 0.00003 0.00002 0.00006 2.03869 R36 2.61178 0.00006 0.00017 0.00005 0.00022 2.61200 R37 2.04001 0.00003 0.00007 0.00002 0.00009 2.04010 R38 2.03561 -0.00000 0.00004 -0.00004 -0.00000 2.03561 R39 2.03370 0.00002 0.00004 0.00002 0.00006 2.03376 R40 2.64250 -0.00001 -0.00015 0.00006 -0.00008 2.64241 R41 2.64193 0.00016 0.00026 0.00012 0.00038 2.64231 R42 2.03510 -0.00001 0.00002 -0.00004 -0.00002 2.03508 R43 2.61032 -0.00006 -0.00010 -0.00000 -0.00011 2.61022 R44 2.04273 0.00001 0.00009 -0.00005 0.00004 2.04277 R45 2.61207 -0.00011 -0.00018 -0.00006 -0.00024 2.61183 R46 2.04076 -0.00004 -0.00003 -0.00005 -0.00008 2.04068 R47 2.64265 0.00009 0.00009 0.00008 0.00017 2.64281 R48 2.04148 0.00002 0.00006 -0.00001 0.00006 2.04153 R49 2.64062 0.00002 -0.00000 0.00006 0.00006 2.64068 R50 2.04162 0.00003 0.00010 -0.00000 0.00010 2.04172 R51 2.69761 -0.00006 -0.00003 -0.00010 -0.00014 2.69748 A1 1.55902 -0.00004 -0.00015 -0.00006 -0.00021 1.55881 A2 1.86685 -0.00004 0.00018 -0.00061 -0.00043 1.86642 A3 2.09289 -0.00012 -0.00033 -0.00024 -0.00056 2.09233 A4 1.91171 0.00003 -0.00007 0.00025 0.00018 1.91189 A5 2.26888 0.00009 0.00049 0.00000 0.00049 2.26937 A6 1.95493 0.00008 0.00041 -0.00009 0.00032 1.95525 A7 1.78924 -0.00004 0.00024 -0.00038 -0.00014 1.78909 A8 1.79034 0.00008 0.00062 -0.00035 0.00027 1.79061 A9 1.87132 0.00006 0.00079 0.00007 0.00087 1.87219 A10 1.89678 0.00004 0.00040 -0.00007 0.00033 1.89711 A11 1.92998 -0.00003 -0.00030 -0.00010 -0.00039 1.92959 A12 1.92208 -0.00013 -0.00113 -0.00030 -0.00142 1.92066 A13 1.91113 0.00002 -0.00049 -0.00011 -0.00061 1.91053 A14 1.93161 0.00003 0.00071 0.00049 0.00120 1.93280 A15 1.93681 0.00005 0.00026 0.00010 0.00036 1.93717 A16 1.94683 -0.00006 -0.00032 -0.00008 -0.00040 1.94643 A17 1.85452 -0.00001 -0.00020 -0.00023 -0.00043 1.85409 A18 1.92212 0.00002 0.00006 -0.00002 0.00003 1.92216 A19 1.91636 -0.00001 0.00029 0.00004 0.00033 1.91669 A20 1.88524 0.00001 -0.00010 0.00020 0.00010 1.88534 A21 1.92949 -0.00004 0.00031 -0.00021 0.00010 1.92959 A22 1.90283 -0.00000 0.00028 -0.00012 0.00017 1.90299 A23 1.88105 0.00006 0.00037 0.00024 0.00061 1.88166 A24 1.88753 0.00004 -0.00045 0.00033 -0.00012 1.88741 A25 1.95427 -0.00006 -0.00040 -0.00015 -0.00054 1.95372 A26 1.90819 -0.00001 -0.00010 -0.00011 -0.00021 1.90798 A27 2.13924 0.00009 0.00093 0.00023 0.00116 2.14040 A28 2.11024 -0.00007 -0.00076 -0.00016 -0.00092 2.10932 A29 2.03371 -0.00002 -0.00017 -0.00008 -0.00025 2.03346 A30 1.91324 -0.00003 -0.00062 0.00020 -0.00042 1.91282 A31 1.93024 0.00001 0.00020 -0.00006 0.00014 1.93038 A32 1.92282 -0.00001 0.00005 -0.00008 -0.00003 1.92278 A33 1.90247 0.00002 0.00025 0.00000 0.00025 1.90272 A34 1.89868 0.00001 0.00012 -0.00003 0.00008 1.89876 A35 1.89592 -0.00000 0.00000 -0.00002 -0.00001 1.89591 A36 1.98681 -0.00004 -0.00021 0.00005 -0.00016 1.98664 A37 2.11833 0.00005 0.00034 -0.00001 0.00033 2.11866 A38 2.17801 -0.00001 -0.00013 -0.00003 -0.00017 2.17784 A39 2.07490 0.00003 0.00018 0.00009 0.00026 2.07517 A40 2.04813 -0.00004 -0.00020 -0.00012 -0.00032 2.04781 A41 2.16013 0.00001 0.00002 0.00003 0.00005 2.16018 A42 2.12888 0.00002 0.00012 0.00007 0.00019 2.12906 A43 2.05757 -0.00008 -0.00082 -0.00004 -0.00086 2.05671 A44 2.09672 0.00006 0.00070 -0.00002 0.00068 2.09740 A45 1.99978 -0.00002 -0.00016 0.00002 -0.00014 1.99964 A46 2.07253 0.00002 -0.00013 0.00015 0.00002 2.07255 A47 2.21086 0.00000 0.00028 -0.00017 0.00011 2.21097 A48 2.04428 0.00006 0.00031 0.00003 0.00034 2.04462 A49 2.11439 -0.00002 -0.00003 -0.00003 -0.00006 2.11433 A50 2.12452 -0.00004 -0.00029 0.00001 -0.00028 2.12424 A51 2.06792 0.00001 0.00016 -0.00004 0.00012 2.06804 A52 2.12313 0.00002 0.00024 -0.00002 0.00022 2.12335 A53 2.09214 -0.00004 -0.00040 0.00005 -0.00035 2.09179 A54 1.92763 -0.00007 -0.00033 0.00005 -0.00028 1.92735 A55 2.14093 -0.00001 -0.00031 -0.00026 -0.00057 2.14036 A56 2.21461 0.00007 0.00065 0.00021 0.00086 2.21547 A57 1.92422 0.00001 0.00011 0.00008 0.00020 1.92442 A58 2.10886 0.00002 0.00023 -0.00009 0.00014 2.10900 A59 2.25010 -0.00003 -0.00035 0.00001 -0.00034 2.24976 A60 2.06762 0.00004 0.00024 0.00001 0.00025 2.06787 A61 2.08410 0.00004 0.00020 -0.00000 0.00020 2.08430 A62 2.13146 -0.00008 -0.00044 -0.00001 -0.00045 2.13101 A63 2.12631 -0.00003 0.00007 -0.00016 -0.00010 2.12621 A64 2.08158 0.00000 -0.00021 0.00013 -0.00008 2.08149 A65 2.07530 0.00003 0.00015 0.00003 0.00018 2.07548 A66 2.00562 -0.00000 -0.00046 0.00042 -0.00003 2.00559 A67 2.12274 -0.00002 0.00019 -0.00025 -0.00005 2.12268 A68 2.15481 0.00002 0.00026 -0.00017 0.00009 2.15490 A69 2.10839 -0.00002 -0.00008 -0.00002 -0.00011 2.10828 A70 2.09838 0.00001 -0.00006 0.00006 -0.00001 2.09838 A71 2.07637 0.00001 0.00015 -0.00003 0.00011 2.07649 A72 2.10761 -0.00003 -0.00022 0.00004 -0.00019 2.10743 A73 2.07144 -0.00000 -0.00027 0.00012 -0.00016 2.07128 A74 2.10413 0.00003 0.00049 -0.00015 0.00034 2.10447 A75 2.09126 0.00000 0.00010 -0.00008 0.00003 2.09129 A76 2.10149 0.00000 0.00014 -0.00006 0.00008 2.10158 A77 2.09042 -0.00000 -0.00024 0.00014 -0.00011 2.09031 A78 2.09184 0.00000 0.00021 -0.00012 0.00009 2.09193 A79 2.10122 0.00000 0.00008 -0.00001 0.00007 2.10129 A80 2.09012 -0.00001 -0.00029 0.00013 -0.00016 2.08996 A81 2.09196 0.00001 -0.00015 0.00015 0.00000 2.09196 A82 2.09439 -0.00002 -0.00006 -0.00005 -0.00010 2.09429 A83 2.09684 0.00001 0.00021 -0.00011 0.00010 2.09694 A84 3.14105 -0.00001 0.00074 -0.00262 -0.00188 3.13917 A85 3.14162 0.00000 0.00030 -0.00058 -0.00027 3.14135 D1 0.00514 0.00001 0.00006 0.00010 0.00016 0.00531 D2 -3.12736 0.00001 0.00065 -0.00006 0.00060 -3.12677 D3 -0.00495 -0.00001 0.00018 -0.00021 -0.00003 -0.00498 D4 3.13334 0.00001 -0.00009 0.00012 0.00003 3.13336 D5 -2.87175 0.00005 0.00072 -0.00101 -0.00029 -2.87204 D6 -0.79454 -0.00005 0.00005 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-0.00031 -0.00039 -0.00495 D25 3.13107 -0.00000 0.00000 0.00002 0.00002 3.13109 D26 0.01798 0.00001 0.00002 0.00021 0.00023 0.01822 D27 -3.12893 0.00001 0.00079 0.00075 0.00154 -3.12739 D28 -0.00821 -0.00000 0.00003 0.00007 0.00010 -0.00810 D29 3.13947 -0.00001 -0.00004 -0.00027 -0.00031 3.13916 D30 -0.90882 0.00001 0.00415 -0.00007 0.00408 -0.90474 D31 1.24144 0.00002 0.00418 -0.00009 0.00409 1.24553 D32 -2.99128 -0.00000 0.00377 -0.00003 0.00375 -2.98753 D33 -2.96964 0.00000 0.00382 0.00014 0.00395 -2.96569 D34 -0.81938 0.00001 0.00385 0.00012 0.00397 -0.81542 D35 1.23109 -0.00001 0.00345 0.00018 0.00362 1.23471 D36 1.18573 0.00003 0.00398 -0.00020 0.00378 1.18951 D37 -2.94719 0.00004 0.00401 -0.00022 0.00379 -2.94340 D38 -0.89672 0.00001 0.00361 -0.00016 0.00345 -0.89328 D39 1.28833 -0.00001 0.00373 -0.00033 0.00340 1.29172 D40 -0.79367 -0.00001 0.00347 -0.00027 0.00320 -0.79047 D41 -2.89718 0.00000 0.00414 -0.00026 0.00387 -2.89331 D42 -2.94980 0.00001 0.00428 -0.00045 0.00383 -2.94597 D43 1.25139 0.00001 0.00403 -0.00039 0.00364 1.25503 D44 -0.85212 0.00002 0.00469 -0.00038 0.00431 -0.84781 D45 -0.83417 -0.00003 0.00338 -0.00047 0.00291 -0.83126 D46 -2.91617 -0.00003 0.00313 -0.00041 0.00272 -2.91345 D47 1.26350 -0.00001 0.00379 -0.00040 0.00339 1.26689 D48 -3.03593 0.00004 0.00864 0.00004 0.00868 -3.02725 D49 0.10668 0.00004 0.00955 0.00067 0.01021 0.11690 D50 1.18899 -0.00003 0.00814 0.00007 0.00822 1.19721 D51 -1.95159 -0.00003 0.00905 0.00070 0.00976 -1.94183 D52 -0.93310 0.00009 0.00942 0.00020 0.00962 -0.92348 D53 2.20951 0.00009 0.01033 0.00083 0.01116 2.22067 D54 1.12730 -0.00001 0.00111 0.00018 0.00129 1.12859 D55 -0.97086 -0.00002 0.00107 0.00009 0.00115 -0.96970 D56 -3.06705 -0.00002 0.00090 0.00021 0.00110 -3.06595 D57 -1.03711 0.00003 0.00129 0.00023 0.00153 -1.03558 D58 -3.13527 0.00002 0.00125 0.00014 0.00139 -3.13387 D59 1.05172 0.00002 0.00108 0.00026 0.00134 1.05307 D60 -3.11091 0.00001 0.00120 -0.00003 0.00118 -3.10973 D61 1.07412 -0.00000 0.00116 -0.00012 0.00105 1.07516 D62 -1.02207 -0.00000 0.00099 0.00000 0.00100 -1.02108 D63 1.85822 -0.00004 0.00359 -0.00045 0.00314 1.86136 D64 -1.27325 -0.00004 0.00426 -0.00063 0.00362 -1.26963 D65 -2.26637 -0.00001 0.00374 -0.00040 0.00334 -2.26303 D66 0.88534 -0.00001 0.00441 -0.00058 0.00382 0.88917 D67 -0.17362 -0.00000 0.00407 -0.00025 0.00382 -0.16980 D68 2.97809 -0.00001 0.00473 -0.00043 0.00430 2.98240 D69 0.00612 0.00002 0.00142 0.00025 0.00167 0.00779 D70 3.13968 0.00001 0.00095 0.00036 0.00131 3.14100 D71 -3.13644 0.00002 0.00055 -0.00035 0.00019 -3.13625 D72 -0.00289 0.00000 0.00008 -0.00024 -0.00016 -0.00305 D73 -3.14144 -0.00001 -0.00130 -0.00039 -0.00169 3.14005 D74 0.00792 -0.00002 -0.00191 -0.00072 -0.00263 0.00529 D75 0.00111 -0.00001 -0.00045 0.00020 -0.00025 0.00086 D76 -3.13271 -0.00002 -0.00106 -0.00013 -0.00119 -3.13390 D77 3.13604 -0.00001 -0.00011 0.00028 0.00017 3.13620 D78 -0.00217 -0.00001 -0.00001 0.00017 0.00016 -0.00201 D79 0.00236 0.00000 0.00035 0.00016 0.00052 0.00288 D80 -3.13585 0.00001 0.00045 0.00006 0.00051 -3.13534 D81 0.00103 0.00001 0.00037 -0.00010 0.00027 0.00130 D82 -3.14089 0.00000 -0.00001 -0.00006 -0.00007 -3.14096 D83 3.13468 0.00002 0.00099 0.00024 0.00123 3.13591 D84 -0.00724 0.00001 0.00060 0.00028 0.00089 -0.00635 D85 0.00406 0.00000 -0.00038 0.00028 -0.00010 0.00395 D86 -3.13389 -0.00001 -0.00008 -0.00009 -0.00016 -3.13406 D87 3.13958 -0.00000 -0.00123 0.00003 -0.00120 3.13838 D88 0.00163 -0.00002 -0.00093 -0.00034 -0.00126 0.00037 D89 -3.02346 -0.00003 0.00126 -0.00111 0.00016 -3.02331 D90 0.11799 -0.00002 0.00199 -0.00110 0.00089 0.11889 D91 0.12443 -0.00002 0.00214 -0.00085 0.00130 0.12572 D92 -3.01730 -0.00001 0.00287 -0.00084 0.00203 -3.01527 D93 3.14158 -0.00000 -0.00009 -0.00015 -0.00023 3.14134 D94 -0.00001 -0.00001 -0.00044 -0.00004 -0.00048 -0.00049 D95 -0.00342 -0.00000 -0.00018 -0.00004 -0.00023 -0.00365 D96 3.13817 -0.00001 -0.00054 0.00006 -0.00047 3.13770 D97 3.13999 -0.00000 -0.00026 0.00012 -0.00014 3.13984 D98 -0.00161 0.00000 0.00009 0.00001 0.00010 -0.00150 D99 -0.00129 0.00000 0.00011 0.00008 0.00019 -0.00109 D100 3.14030 0.00001 0.00047 -0.00003 0.00044 3.14074 D101 -3.13738 0.00001 0.00087 0.00001 0.00088 -3.13650 D102 0.01377 0.00000 0.00089 -0.00013 0.00076 0.01453 D103 0.00435 -0.00000 0.00015 -0.00000 0.00014 0.00450 D104 -3.12769 -0.00001 0.00017 -0.00014 0.00003 -3.12766 D105 3.13836 -0.00001 -0.00085 0.00001 -0.00084 3.13752 D106 -0.00117 -0.00000 -0.00060 0.00001 -0.00059 -0.00176 D107 -0.00337 0.00000 -0.00014 0.00002 -0.00012 -0.00349 D108 3.14029 0.00000 0.00010 0.00003 0.00013 3.14042 D109 -0.00254 0.00000 -0.00001 -0.00002 -0.00003 -0.00258 D110 -3.13943 -0.00000 -0.00009 -0.00005 -0.00014 -3.13957 D111 3.12962 0.00001 -0.00004 0.00012 0.00008 3.12970 D112 -0.00727 0.00000 -0.00012 0.00009 -0.00002 -0.00729 D113 0.00059 -0.00000 0.00000 -0.00001 -0.00001 0.00058 D114 -3.13998 0.00000 0.00015 -0.00003 0.00012 -3.13986 D115 3.14008 -0.00000 -0.00024 -0.00002 -0.00026 3.13981 D116 -0.00049 -0.00000 -0.00009 -0.00004 -0.00014 -0.00063 D117 -0.00030 -0.00000 -0.00013 0.00002 -0.00010 -0.00040 D118 -3.13978 -0.00000 -0.00026 0.00003 -0.00023 -3.14000 D119 3.13661 0.00000 -0.00005 0.00005 0.00000 3.13661 D120 -0.00286 0.00000 -0.00018 0.00006 -0.00012 -0.00298 D121 0.00127 0.00000 0.00013 -0.00001 0.00012 0.00140 D122 3.14075 0.00000 0.00026 -0.00002 0.00025 3.14099 D123 -3.14133 -0.00000 -0.00002 0.00001 -0.00000 -3.14134 D124 -0.00186 0.00000 0.00012 0.00000 0.00012 -0.00174 Item Value Threshold Converged? Maximum Force 0.000273 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.050524 0.000006 NO RMS Displacement 0.009182 0.000004 NO Predicted change in Energy=-5.465949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734696 -1.604632 2.604077 2 9 0 -3.553604 -0.895969 1.749210 3 9 0 -6.932400 -0.941066 -1.479477 4 8 0 -0.781128 0.284040 -1.233463 5 7 0 -2.151518 1.985410 0.788596 6 7 0 1.554912 -1.056098 0.244260 7 7 0 -1.943229 2.719294 -0.325077 8 7 0 -3.758648 3.464487 0.780865 9 7 0 8.628318 0.841851 -1.731304 10 6 0 -1.497742 -0.198438 -0.125858 11 6 0 -0.869748 -1.563224 0.270911 12 6 0 -1.351695 0.808482 1.034696 13 6 0 -2.967531 -0.400025 -0.484889 14 6 0 -0.777463 -2.493771 -0.935071 15 6 0 0.484188 -1.386311 0.891167 16 6 0 -3.929141 -0.742514 0.457979 17 6 0 -3.409395 -0.248592 -1.796233 18 6 0 2.646523 -0.950215 1.073658 19 6 0 -5.263544 -0.929764 0.159632 20 6 0 -4.739634 -0.427980 -2.149156 21 6 0 -3.243894 2.433097 1.422661 22 6 0 2.386975 -1.210288 2.391798 23 6 0 -5.644386 -0.765537 -1.160223 24 6 0 3.939582 -0.573785 0.493126 25 6 0 -2.931731 3.593819 -0.280325 26 6 0 5.116962 -0.582344 1.247420 27 6 0 4.000711 -0.194565 -0.851327 28 6 0 6.322680 -0.217981 0.680512 29 6 0 5.202241 0.170671 -1.428547 30 6 0 6.372226 0.161917 -0.664506 31 6 0 7.616597 0.537285 -1.254619 32 1 0 -1.531345 -1.996334 1.022521 33 1 0 -0.304519 1.098559 1.102028 34 1 0 -1.668449 0.383910 1.982401 35 1 0 -0.092577 -2.074464 -1.667494 36 1 0 -1.755490 -2.621450 -1.396209 37 1 0 -0.407645 -3.470439 -0.628055 38 1 0 -1.001176 1.225956 -1.324496 39 1 0 -2.678722 0.010291 -2.547816 40 1 0 -5.975685 -1.189855 0.927145 41 1 0 -5.076462 -0.309748 -3.168002 42 1 0 -3.613212 1.985432 2.330158 43 1 0 3.061188 -1.188945 3.230384 44 1 0 -3.051606 4.349705 -1.037967 45 1 0 5.096255 -0.884266 2.285181 46 1 0 3.089299 -0.190405 -1.430511 47 1 0 7.228885 -0.228639 1.268560 48 1 0 5.242681 0.464255 -2.467539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429730 0.000000 3 F 8.712066 4.673619 0.000000 4 O 4.537788 4.239738 6.276906 0.000000 5 N 4.951222 3.345290 6.046921 2.976802 0.000000 6 N 2.557808 5.327987 8.661349 3.071925 4.825422 7 N 5.869205 4.468344 6.294657 2.847122 1.349903 8 N 7.014999 4.471388 5.881389 4.799832 2.184169 9 N 9.332207 12.788011 15.664551 9.439104 11.129353 10 C 3.796539 2.868623 5.649715 1.404674 2.456185 11 C 2.831893 3.135869 6.340874 2.383984 3.808378 12 C 3.555152 2.874732 6.366023 2.396900 1.444106 13 C 4.969836 2.362338 4.123362 2.410117 2.824525 14 C 3.950034 4.179150 6.371069 2.793795 4.992207 15 C 1.744844 4.156975 7.798973 2.984150 4.280885 16 C 5.205800 1.353460 3.579486 3.718168 3.272740 17 C 6.194761 3.606946 3.604361 2.740108 3.640655 18 C 2.534863 6.237057 9.913342 4.312190 5.632083 19 C 6.512268 2.334908 2.339206 4.848307 4.310283 20 C 7.344795 4.101577 2.349457 4.124952 4.599259 21 C 5.790352 3.359350 5.780350 4.211728 1.340054 22 C 1.711899 5.983493 10.095049 5.041073 5.777600 23 C 7.454309 3.585134 1.338549 4.975766 4.854455 24 C 3.973670 7.604563 11.055589 5.099223 6.613492 25 C 6.984723 4.966279 6.165103 4.060566 2.082860 26 C 4.699984 8.690735 12.359279 6.457002 7.722350 27 C 4.959331 8.020127 10.976555 4.820900 6.729901 28 C 6.070295 9.957046 13.449370 7.374241 8.756635 29 C 6.274769 9.375536 12.185568 5.987623 7.892198 30 C 6.751746 10.269724 13.375119 7.176984 8.836902 31 C 8.175446 11.655496 14.625642 8.401570 10.084040 32 H 2.791002 2.414210 6.045244 3.294297 4.036536 33 H 3.262416 3.866980 7.399529 2.518951 2.072715 34 H 3.180548 2.290475 6.438116 3.337528 2.055074 35 H 4.376236 5.004141 6.935642 2.495001 5.172446 36 H 4.820502 4.012999 5.443438 3.068834 5.114037 37 H 3.902930 4.709176 7.049473 3.821272 5.900363 38 H 5.143847 4.523839 6.316599 0.971552 2.522938 39 H 6.387598 4.477852 4.487784 2.324505 3.912888 40 H 6.929167 2.574615 2.601735 5.815841 4.972500 41 H 8.292356 5.180900 2.587312 4.748149 5.429339 42 H 5.645165 2.939987 5.839068 4.859509 2.124373 43 H 2.444917 6.784922 11.050612 6.071162 6.573519 44 H 7.940698 5.961329 6.576302 4.660785 3.120317 45 H 4.432135 8.666455 12.604142 6.949059 7.937570 46 H 4.880788 7.398419 10.049892 3.904374 6.093010 47 H 6.771371 10.813807 14.443035 8.407335 9.650095 48 H 7.093907 9.849152 12.295682 6.151561 8.221345 6 7 8 9 10 6 N 0.000000 7 N 5.178294 0.000000 8 N 6.996968 2.252591 0.000000 9 N 7.585390 10.828660 12.908375 0.000000 10 C 3.192376 2.958261 4.398962 10.305181 0.000000 11 C 2.477269 4.455057 5.820969 10.000326 1.553848 12 C 3.542571 2.418698 3.593357 10.356280 1.543406 13 C 4.627589 3.287079 4.142759 11.728577 1.526375 14 C 2.982901 5.376538 6.879880 10.011448 2.538145 15 C 1.293822 4.922154 6.445469 8.841318 2.524565 16 C 5.497167 4.067081 4.222817 12.844959 2.559021 17 C 5.427709 3.622471 4.533252 12.087176 2.539111 18 C 1.375037 6.040495 7.784699 6.845523 4.379377 19 C 6.820151 4.957324 4.686159 14.131457 3.846765 20 C 6.763452 4.588298 4.969774 13.434628 3.828353 21 C 6.049103 2.197323 1.319333 12.386645 3.517376 22 C 2.308251 6.447767 7.887795 7.756649 4.738508 23 C 7.340769 5.151707 5.021646 14.374280 4.311168 24 C 2.445652 6.791266 8.697884 5.379253 5.485300 25 C 6.482815 1.320580 1.351534 11.971358 4.057265 26 C 3.730815 7.951092 9.765806 4.819829 6.766653 27 C 2.815046 6.640628 8.732718 4.823201 5.546108 28 C 4.860491 8.829725 10.733304 3.500867 7.861910 29 C 4.195981 7.666216 9.799402 3.504304 6.835424 30 C 5.051330 8.706445 10.753170 2.586566 7.896606 31 C 6.444342 9.849644 11.920903 1.159124 9.213391 32 H 3.318842 4.921669 5.902529 10.902184 2.133620 33 H 2.972507 2.710864 4.199020 9.374927 2.147949 34 H 3.935074 3.294538 3.911851 10.955580 2.193861 35 H 2.721413 5.311037 7.079161 9.195813 2.805460 36 H 4.012509 5.450332 6.766899 10.951266 2.747947 37 H 3.231347 6.384560 7.829909 10.072817 3.485183 38 H 3.768601 2.028882 4.128828 9.645734 1.926709 39 H 5.182329 3.580533 4.917096 11.366941 2.702622 40 H 7.562679 5.754147 5.157475 14.982393 4.705709 41 H 7.495044 5.203313 5.619167 13.827917 4.698326 42 H 6.349124 3.221439 2.146873 12.948294 3.908518 43 H 3.347155 7.277350 8.611895 7.728869 5.747112 44 H 7.217120 2.096413 2.142818 12.215006 4.892038 45 H 4.090965 8.327870 9.979174 5.620240 7.054379 46 H 2.430767 5.917320 8.071109 5.642408 4.768976 47 H 5.824762 9.765125 11.601850 3.479015 8.837383 48 H 4.823378 7.830239 10.028831 3.485278 7.166306 11 12 13 14 15 11 C 0.000000 12 C 2.537840 0.000000 13 C 2.514947 2.525975 0.000000 14 C 1.526050 3.887750 3.063141 0.000000 15 C 1.499720 2.864993 3.844562 2.480600 0.000000 16 C 3.173081 3.062910 1.389602 3.865303 4.481027 17 C 3.528619 3.655912 1.392048 3.565038 4.865852 18 C 3.658462 4.368098 5.852297 4.259254 2.213408 19 C 4.440619 4.369187 2.442889 4.875388 5.812057 20 C 4.703352 4.810808 2.431237 4.630366 6.119663 21 C 4.788912 2.523947 3.426617 5.993013 5.363671 22 C 3.902432 4.460360 6.132095 4.767501 2.429707 23 C 5.047932 5.071725 2.784821 5.169567 6.492533 24 C 4.915081 5.495595 6.978174 5.289292 3.571887 25 C 5.581284 3.461777 3.999239 6.490633 6.151634 26 C 6.144624 6.619908 8.270016 6.569709 4.715493 27 C 5.182087 5.762936 6.980894 5.303236 4.101521 28 C 7.328607 7.750814 9.364792 7.628983 5.957966 29 C 6.539389 7.030537 8.243868 6.565031 5.483182 30 C 7.503153 7.935004 9.358370 7.631772 6.283798 31 C 8.874539 9.259847 10.653394 8.930267 7.692585 32 H 1.090968 2.810590 2.623570 2.155910 2.109919 33 H 2.845229 1.088694 3.443209 4.156716 2.615550 34 H 2.712647 1.085698 2.896496 4.193632 2.993046 35 H 2.150064 4.147118 3.530958 1.086890 2.711633 36 H 2.164179 4.223361 2.689661 1.088800 3.431299 37 H 2.158506 4.686697 4.000119 1.088533 2.728918 38 H 3.215917 2.421349 2.686131 3.746741 3.733551 39 H 3.700481 3.902883 2.123072 3.533562 4.876587 40 H 5.161457 5.038472 3.415650 5.673584 6.462960 41 H 5.576178 5.725992 3.413917 5.313880 6.968261 42 H 4.935590 2.859702 3.745904 6.226271 5.498003 43 H 4.934655 5.318298 7.125384 5.812816 3.485945 44 H 6.437111 4.441383 4.782562 7.212176 7.008943 45 H 6.333361 6.782711 8.540048 6.889201 4.844221 46 H 4.522557 5.176625 6.133786 4.528002 3.688764 47 H 8.268270 8.646194 10.347505 8.607464 6.853726 48 H 6.997969 7.474619 8.490315 6.880444 6.111362 16 17 18 19 20 16 C 0.000000 17 C 2.365495 0.000000 18 C 6.607690 6.738152 0.000000 19 C 1.380110 2.779797 7.962727 0.000000 20 C 2.748269 1.387901 8.075554 2.420076 0.000000 21 C 3.388905 4.192866 6.801883 4.121050 4.814651 22 C 6.622069 7.215426 1.368392 7.974441 8.486509 23 C 2.358214 2.380530 8.588568 1.383484 1.382211 24 C 7.870610 7.704179 1.466532 9.216043 9.073682 25 C 4.510400 4.158156 7.321095 5.108200 4.789144 26 C 9.081898 9.059469 2.503716 10.443127 10.426555 27 C 8.055873 7.470304 2.471922 9.348207 8.839258 28 C 10.267644 10.042335 3.768934 11.619748 11.420417 29 C 9.368833 8.629673 3.748214 10.642647 9.985917 30 C 10.401737 9.855426 4.258980 11.715891 11.226112 31 C 11.742017 11.067224 5.686402 13.040336 12.426117 32 H 2.764091 3.811436 4.307153 3.976362 4.776231 33 H 4.116094 4.455893 3.592622 5.440048 5.707079 34 H 2.950157 4.208210 4.607026 4.239450 5.211632 35 H 4.583771 3.788359 4.034912 5.602466 4.953590 36 H 3.419528 2.919910 5.317047 4.193910 3.779333 37 H 4.584973 4.555814 4.309907 5.536717 5.507852 38 H 3.952856 2.862926 4.877763 5.001754 4.170328 39 H 3.341417 1.079713 6.511212 3.859440 2.144381 40 H 2.146758 3.858576 8.626782 1.078827 3.401749 41 H 3.827711 2.159769 8.834386 3.390068 1.079573 42 H 3.323636 4.696755 7.027169 3.991634 5.211299 43 H 7.533274 8.247398 2.209164 8.876815 9.506384 44 H 5.379463 4.674111 8.063298 5.848051 5.187528 45 H 9.209589 9.455585 2.733738 10.575701 10.798900 46 H 7.289014 6.509237 2.654095 8.534939 7.865436 47 H 11.199226 11.070969 4.642919 12.561134 12.448533 48 H 9.702436 8.707309 4.613116 10.919069 10.027166 21 22 23 24 25 21 C 0.000000 22 C 6.776442 0.000000 23 C 4.760767 8.793033 0.000000 24 C 7.842684 2.533905 9.727423 0.000000 25 C 2.084438 7.649073 5.209289 8.073543 0.000000 26 C 8.889742 3.026011 11.028913 1.398306 9.195423 27 C 8.034919 3.762139 9.666919 1.398248 7.920647 28 C 9.954815 4.404877 12.120182 2.416789 10.054708 29 C 9.197019 4.942449 10.890262 2.416889 8.899318 30 C 10.098727 5.206357 12.062540 2.792692 9.924171 31 C 11.345140 6.610545 13.325161 4.220134 11.025375 32 H 4.765794 4.224456 4.816258 5.677583 5.908325 33 H 3.244029 3.773383 6.091536 4.602161 3.878075 34 H 2.644712 4.376704 5.196671 5.880912 4.125449 35 H 6.308563 4.834545 5.726535 4.814418 6.489566 36 H 5.975769 5.787953 4.315509 6.340060 6.423263 37 H 6.863052 4.694433 5.918036 5.342849 7.509705 38 H 3.746177 5.587995 5.054941 5.563623 3.228639 39 H 4.685519 7.179895 3.364890 7.306875 4.248199 40 H 4.564427 8.489978 2.155669 9.943864 5.797169 41 H 5.652936 9.350147 2.135756 9.734609 5.308142 42 H 1.077196 6.798432 4.886334 8.183457 3.141011 43 H 7.492737 1.076217 9.759289 2.939826 8.432970 44 H 3.124908 8.500292 5.736127 8.686869 1.076919 45 H 9.017035 2.730907 11.280349 2.155400 9.543774 46 H 7.425139 4.017893 8.756773 2.137835 7.203894 47 H 10.806835 5.066496 13.111383 3.397049 10.965781 48 H 9.541066 5.879822 11.034024 3.397224 9.022145 26 27 28 29 30 26 C 0.000000 27 C 2.408553 0.000000 28 C 1.381268 2.781837 0.000000 29 C 2.781206 1.382120 2.419621 0.000000 30 C 2.405218 2.405424 1.398517 1.397390 0.000000 31 C 3.709709 3.711183 2.447321 2.448218 1.427443 32 H 6.800731 6.112391 8.060101 7.486310 8.364840 33 H 5.677943 4.901303 6.769840 6.131003 6.969711 34 H 6.893159 6.364277 8.118826 7.673749 8.468048 35 H 6.153247 4.577680 7.079208 5.756112 6.913831 36 H 7.640506 6.270608 8.680223 7.497133 8.622197 37 H 6.509976 5.496800 7.588684 6.735673 7.691683 38 H 6.878686 5.221173 7.729417 6.293397 7.478958 39 H 8.690669 6.894554 9.565535 7.961663 9.246054 40 H 11.113887 10.182438 12.339172 11.504189 12.523240 41 H 11.111983 9.368849 12.031622 10.435911 11.728700 42 H 9.164155 8.534990 10.310107 9.753637 10.583109 43 H 2.919986 4.304864 4.252288 5.304555 5.287529 44 H 9.811911 8.391686 10.568546 9.259744 10.319188 45 H 1.080987 3.393167 2.126738 3.862110 3.379830 46 H 3.381767 1.079882 3.861598 2.143573 3.389470 47 H 2.141441 3.862148 1.080334 3.397223 2.150150 48 H 3.861619 2.142120 3.397363 1.080431 2.149002 31 32 33 34 35 31 C 0.000000 32 H 9.761631 0.000000 33 H 8.283291 3.330133 0.000000 34 H 9.834323 2.570162 1.773720 0.000000 35 H 8.150034 3.051612 4.217018 4.674260 0.000000 36 H 9.891090 2.508239 4.710092 4.522695 1.771460 37 H 8.991268 2.481952 4.886672 4.822874 1.768741 38 H 8.645529 4.021532 2.527761 3.477048 3.440345 39 H 10.389595 4.253272 4.488043 4.656513 3.436469 40 H 13.874193 4.517927 6.117969 4.705591 6.490427 41 H 12.864379 5.742204 6.556517 6.214689 5.495895 42 H 11.876716 4.679588 3.638996 2.543209 6.697675 43 H 6.621697 5.159253 4.592445 5.138170 5.892332 44 H 11.331021 6.843173 4.764033 5.173323 7.100852 45 H 4.571992 6.837842 5.873653 6.889206 6.630549 46 H 4.588780 5.534356 4.426419 5.883364 3.705425 47 H 2.665219 8.940186 7.651233 8.946918 8.101314 48 H 2.666831 8.007649 6.626883 8.220227 5.962394 36 37 38 39 40 36 H 0.000000 37 H 1.768482 0.000000 38 H 3.921309 4.784708 0.000000 39 H 3.017386 4.578073 2.405933 0.000000 40 H 5.025682 6.214723 5.970910 4.938185 0.000000 41 H 4.417247 6.183781 4.729149 2.497241 4.284088 42 H 6.209694 6.985214 4.555879 5.345006 4.199068 43 H 6.830653 5.667942 6.563648 8.232395 9.325770 44 H 7.099666 8.265180 3.747555 4.609685 6.564955 45 H 7.969746 6.743008 7.393339 9.198280 11.159099 46 H 5.420621 4.861191 4.330046 5.878666 9.419733 47 H 9.671894 8.510171 8.750640 10.619910 13.243911 48 H 7.722935 7.126830 6.393159 7.934807 11.836879 41 42 43 44 45 41 H 0.000000 42 H 6.135040 0.000000 43 H 10.389113 7.445447 0.000000 44 H 5.508865 4.153246 9.287718 0.000000 45 H 11.556445 9.170169 2.264451 10.238427 0.000000 46 H 8.349417 7.987525 4.766740 7.647052 4.279682 47 H 13.080949 11.116662 4.705384 11.487810 2.451831 48 H 10.371810 10.186202 6.321258 9.270145 4.942499 46 47 48 46 H 0.000000 47 H 4.941925 0.000000 48 H 2.478117 4.287604 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891777 0.0625406 0.0605418 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.9628738275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.9230307118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000626 0.001666 0.000945 Rot= 1.000000 -0.000232 0.000017 0.000024 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3042 370. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55054692 A.U. after 9 cycles NFock= 9 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 0.000020929 -0.000004804 0.000054562 2 9 0.000064040 -0.000062458 -0.000018129 3 9 0.000026008 0.000003365 0.000004946 4 8 0.000018970 0.000041692 0.000018763 5 7 0.000016180 -0.000044244 -0.000028967 6 7 -0.000045291 -0.000008888 -0.000000016 7 7 0.000011202 -0.000029019 0.000034640 8 7 -0.000009196 -0.000001156 0.000024148 9 7 -0.000012793 0.000012277 -0.000064143 10 6 -0.000004605 0.000069939 -0.000018071 11 6 0.000005086 -0.000031853 -0.000012108 12 6 -0.000013664 0.000014734 -0.000008311 13 6 -0.000022178 -0.000007971 0.000088755 14 6 -0.000002637 0.000004240 -0.000004173 15 6 0.000015644 0.000018324 -0.000064797 16 6 0.000019670 0.000005278 -0.000054661 17 6 -0.000034398 -0.000019379 -0.000051787 18 6 0.000027578 0.000005336 0.000012793 19 6 0.000006144 0.000001602 -0.000012211 20 6 0.000035866 0.000008968 -0.000003428 21 6 -0.000008418 0.000027738 0.000031103 22 6 -0.000013314 -0.000003307 -0.000021524 23 6 -0.000052850 -0.000013406 0.000009128 24 6 -0.000012097 -0.000002611 0.000004232 25 6 0.000008754 0.000006718 -0.000036321 26 6 -0.000004069 0.000006122 0.000008383 27 6 0.000004270 -0.000007431 -0.000015629 28 6 0.000030835 -0.000000993 0.000011434 29 6 -0.000018129 -0.000000248 0.000002232 30 6 -0.000030272 0.000013695 -0.000078401 31 6 0.000034066 -0.000012513 0.000143370 32 1 -0.000048245 0.000007235 0.000016602 33 1 -0.000003785 -0.000003356 0.000004226 34 1 -0.000013258 -0.000002548 0.000028134 35 1 0.000006016 -0.000002449 -0.000004139 36 1 0.000009363 0.000002518 0.000003160 37 1 0.000002474 0.000002493 -0.000004544 38 1 -0.000016041 -0.000021677 0.000002410 39 1 -0.000000977 0.000007910 0.000009019 40 1 -0.000001007 0.000000009 0.000001414 41 1 -0.000000014 0.000000987 -0.000003638 42 1 0.000001578 0.000016036 -0.000013039 43 1 -0.000001176 -0.000013850 0.000000415 44 1 -0.000001779 0.000001846 0.000007256 45 1 0.000005457 0.000007284 -0.000007155 46 1 0.000004722 0.000004900 0.000002211 47 1 -0.000002354 -0.000000287 -0.000000089 48 1 -0.000002304 0.000003202 0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143370 RMS 0.000026545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141978 RMS 0.000026049 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.27D-07 DEPred=-5.47D-07 R= 2.31D-01 Trust test= 2.31D-01 RLast= 3.18D-02 DXMaxT set to 8.23D-02 ITU= 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00106 0.00364 0.00436 0.00654 0.00784 Eigenvalues --- 0.01075 0.01172 0.01315 0.01560 0.01706 Eigenvalues --- 0.01743 0.01759 0.01792 0.01845 0.02020 Eigenvalues --- 0.02113 0.02120 0.02182 0.02190 0.02220 Eigenvalues --- 0.02221 0.02225 0.02228 0.02238 0.02256 Eigenvalues --- 0.02261 0.02282 0.02287 0.02314 0.02316 Eigenvalues --- 0.02328 0.02333 0.02427 0.02518 0.02553 Eigenvalues --- 0.02606 0.02805 0.03519 0.03990 0.04811 Eigenvalues --- 0.05136 0.05460 0.05617 0.05686 0.05767 Eigenvalues --- 0.06061 0.06526 0.07920 0.09282 0.12722 Eigenvalues --- 0.15435 0.15926 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16049 0.16122 0.16532 0.16821 Eigenvalues --- 0.17580 0.18532 0.18981 0.21968 0.22370 Eigenvalues --- 0.22411 0.22860 0.23266 0.23677 0.24077 Eigenvalues --- 0.24114 0.24537 0.24755 0.24941 0.24996 Eigenvalues --- 0.25000 0.25095 0.25117 0.25351 0.26626 Eigenvalues --- 0.27576 0.28415 0.29053 0.29780 0.30006 Eigenvalues --- 0.31925 0.32368 0.33077 0.33777 0.34797 Eigenvalues --- 0.34948 0.34974 0.35079 0.35254 0.35493 Eigenvalues --- 0.35855 0.35932 0.35947 0.36003 0.36035 Eigenvalues --- 0.36094 0.36157 0.36257 0.36382 0.36489 Eigenvalues --- 0.36567 0.40466 0.41586 0.42161 0.42882 Eigenvalues --- 0.43500 0.44263 0.45487 0.46171 0.46523 Eigenvalues --- 0.47312 0.47989 0.48099 0.48211 0.48533 Eigenvalues --- 0.48762 0.48867 0.49411 0.52489 0.52816 Eigenvalues --- 0.53726 0.54417 0.56587 0.59587 0.60990 Eigenvalues --- 0.63247 0.66236 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.87020956D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52547 0.95162 -0.16742 -0.30157 -0.01556 RFO-DIIS coefs: -0.35223 0.21170 0.10014 0.04785 Iteration 1 RMS(Cart)= 0.00500661 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29728 0.00005 -0.00010 0.00014 0.00004 3.29731 R2 3.23502 -0.00001 0.00016 -0.00012 0.00004 3.23506 R3 2.55767 0.00001 -0.00000 -0.00002 -0.00003 2.55764 R4 2.52949 -0.00003 -0.00006 0.00003 -0.00003 2.52946 R5 2.65445 -0.00001 0.00007 -0.00013 -0.00006 2.65439 R6 1.83597 -0.00002 0.00010 -0.00007 0.00003 1.83600 R7 2.55095 -0.00002 0.00021 -0.00020 0.00001 2.55096 R8 2.72897 -0.00002 0.00024 -0.00015 0.00009 2.72905 R9 2.53234 0.00003 -0.00001 0.00005 0.00004 2.53237 R10 2.44497 -0.00003 -0.00007 0.00003 -0.00004 2.44493 R11 2.59844 0.00002 -0.00009 0.00006 -0.00003 2.59842 R12 2.49554 -0.00000 -0.00002 0.00001 -0.00000 2.49553 R13 2.49318 0.00001 0.00002 -0.00005 -0.00004 2.49314 R14 2.55403 0.00002 -0.00016 0.00010 -0.00006 2.55397 R15 2.19043 0.00002 -0.00005 0.00004 -0.00001 2.19041 R16 2.93635 0.00001 0.00018 -0.00014 0.00004 2.93639 R17 2.91661 0.00001 0.00022 -0.00019 0.00003 2.91664 R18 2.88443 -0.00002 -0.00009 0.00010 0.00001 2.88444 R19 2.88382 -0.00000 0.00006 -0.00004 0.00002 2.88383 R20 2.83406 -0.00000 0.00003 -0.00004 -0.00001 2.83405 R21 2.06163 0.00004 -0.00006 0.00002 -0.00004 2.06159 R22 2.05733 -0.00000 0.00003 -0.00002 0.00002 2.05735 R23 2.05167 0.00003 0.00012 -0.00006 0.00006 2.05173 R24 2.62597 -0.00010 0.00009 -0.00007 0.00003 2.62599 R25 2.63059 0.00003 -0.00020 0.00014 -0.00005 2.63053 R26 2.05393 0.00000 -0.00008 0.00005 -0.00003 2.05389 R27 2.05753 -0.00001 0.00005 -0.00006 -0.00000 2.05753 R28 2.05703 -0.00000 0.00001 -0.00001 -0.00000 2.05703 R29 2.60803 -0.00000 -0.00000 -0.00001 -0.00001 2.60802 R30 2.62275 -0.00001 0.00008 -0.00005 0.00003 2.62278 R31 2.04036 -0.00001 0.00002 -0.00002 -0.00000 2.04036 R32 2.58589 -0.00001 0.00001 -0.00001 0.00000 2.58589 R33 2.77134 -0.00000 0.00004 -0.00002 0.00002 2.77137 R34 2.61441 0.00000 0.00003 -0.00000 0.00003 2.61443 R35 2.03869 0.00000 -0.00002 0.00002 -0.00000 2.03869 R36 2.61200 0.00003 -0.00009 0.00005 -0.00003 2.61197 R37 2.04010 0.00000 -0.00002 0.00001 -0.00000 2.04010 R38 2.03561 -0.00002 0.00006 -0.00005 0.00000 2.03561 R39 2.03376 0.00000 -0.00001 0.00001 -0.00001 2.03375 R40 2.64241 0.00001 -0.00006 0.00006 -0.00000 2.64241 R41 2.64231 0.00001 -0.00008 0.00007 -0.00001 2.64230 R42 2.03508 -0.00000 0.00005 -0.00005 0.00000 2.03508 R43 2.61022 0.00000 -0.00003 0.00001 -0.00002 2.61020 R44 2.04277 -0.00001 0.00007 -0.00005 0.00001 2.04278 R45 2.61183 -0.00001 0.00004 -0.00004 0.00000 2.61183 R46 2.04068 -0.00000 0.00003 -0.00004 -0.00001 2.04067 R47 2.64281 0.00000 -0.00005 0.00005 -0.00000 2.64281 R48 2.04153 -0.00000 0.00002 -0.00001 0.00001 2.04154 R49 2.64068 0.00001 -0.00008 0.00006 -0.00002 2.64066 R50 2.04172 -0.00000 0.00002 -0.00001 0.00001 2.04173 R51 2.69748 -0.00001 0.00010 -0.00009 0.00001 2.69749 A1 1.55881 -0.00001 0.00007 -0.00008 -0.00000 1.55881 A2 1.86642 -0.00002 0.00077 -0.00063 0.00015 1.86657 A3 2.09233 -0.00010 0.00027 -0.00022 0.00005 2.09238 A4 1.91189 -0.00001 -0.00026 0.00019 -0.00006 1.91182 A5 2.26937 0.00011 0.00001 0.00004 0.00005 2.26942 A6 1.95525 0.00001 0.00018 -0.00012 0.00006 1.95530 A7 1.78909 0.00002 0.00047 -0.00042 0.00005 1.78915 A8 1.79061 0.00000 0.00053 -0.00048 0.00004 1.79065 A9 1.87219 0.00004 -0.00020 -0.00003 -0.00023 1.87196 A10 1.89711 -0.00006 0.00019 -0.00015 0.00005 1.89716 A11 1.92959 0.00003 0.00011 0.00016 0.00027 1.92986 A12 1.92066 0.00003 0.00047 -0.00016 0.00031 1.92097 A13 1.91053 -0.00009 0.00021 -0.00011 0.00010 1.91063 A14 1.93280 0.00005 -0.00075 0.00026 -0.00049 1.93231 A15 1.93717 0.00003 -0.00026 0.00007 -0.00019 1.93698 A16 1.94643 0.00001 0.00010 -0.00007 0.00003 1.94646 A17 1.85409 -0.00003 0.00048 -0.00025 0.00023 1.85432 A18 1.92216 -0.00004 0.00007 -0.00009 -0.00003 1.92213 A19 1.91669 0.00001 -0.00016 0.00010 -0.00006 1.91663 A20 1.88534 0.00002 -0.00022 0.00024 0.00002 1.88536 A21 1.92959 -0.00004 0.00027 -0.00030 -0.00003 1.92956 A22 1.90299 -0.00002 0.00007 -0.00008 -0.00001 1.90299 A23 1.88166 0.00003 -0.00033 0.00020 -0.00013 1.88153 A24 1.88741 -0.00000 -0.00010 0.00026 0.00016 1.88757 A25 1.95372 0.00003 -0.00004 -0.00004 -0.00008 1.95365 A26 1.90798 -0.00001 0.00013 -0.00004 0.00009 1.90807 A27 2.14040 -0.00010 -0.00017 0.00000 -0.00017 2.14023 A28 2.10932 0.00008 0.00007 0.00006 0.00013 2.10945 A29 2.03346 0.00001 0.00010 -0.00006 0.00004 2.03350 A30 1.91282 0.00001 -0.00020 0.00020 0.00001 1.91283 A31 1.93038 -0.00000 0.00003 -0.00007 -0.00004 1.93034 A32 1.92278 -0.00000 0.00006 -0.00007 -0.00001 1.92277 A33 1.90272 0.00000 0.00006 -0.00002 0.00005 1.90276 A34 1.89876 -0.00000 0.00001 -0.00003 -0.00003 1.89874 A35 1.89591 0.00000 0.00004 -0.00001 0.00003 1.89594 A36 1.98664 -0.00000 -0.00012 0.00009 -0.00003 1.98661 A37 2.11866 0.00003 0.00007 -0.00003 0.00004 2.11870 A38 2.17784 -0.00003 0.00004 -0.00006 -0.00001 2.17782 A39 2.07517 -0.00008 0.00003 -0.00002 0.00000 2.07517 A40 2.04781 0.00006 0.00008 -0.00004 0.00004 2.04785 A41 2.16018 0.00002 -0.00010 0.00006 -0.00004 2.16013 A42 2.12906 -0.00002 -0.00005 0.00003 -0.00002 2.12904 A43 2.05671 0.00000 -0.00001 0.00003 0.00001 2.05672 A44 2.09740 0.00001 0.00006 -0.00006 0.00000 2.09740 A45 1.99964 -0.00001 -0.00004 0.00002 -0.00002 1.99962 A46 2.07255 -0.00000 -0.00013 0.00011 -0.00002 2.07253 A47 2.21097 0.00001 0.00017 -0.00014 0.00004 2.21101 A48 2.04462 -0.00001 0.00003 -0.00001 0.00002 2.04464 A49 2.11433 0.00000 0.00004 -0.00003 0.00001 2.11434 A50 2.12424 0.00000 -0.00007 0.00003 -0.00004 2.12420 A51 2.06804 -0.00000 0.00003 -0.00002 0.00001 2.06805 A52 2.12335 0.00000 0.00004 -0.00003 0.00001 2.12337 A53 2.09179 0.00000 -0.00008 0.00006 -0.00002 2.09177 A54 1.92735 -0.00000 -0.00016 0.00017 0.00001 1.92736 A55 2.14036 0.00001 0.00049 -0.00024 0.00024 2.14060 A56 2.21547 -0.00001 -0.00033 0.00008 -0.00025 2.21522 A57 1.92442 0.00001 -0.00010 0.00009 -0.00001 1.92441 A58 2.10900 -0.00001 0.00009 -0.00010 -0.00001 2.10899 A59 2.24976 -0.00000 0.00000 0.00002 0.00002 2.24978 A60 2.06787 0.00001 -0.00002 0.00001 -0.00001 2.06786 A61 2.08430 0.00001 0.00003 -0.00001 0.00003 2.08433 A62 2.13101 -0.00001 -0.00002 0.00000 -0.00001 2.13100 A63 2.12621 0.00001 0.00016 -0.00012 0.00004 2.12625 A64 2.08149 -0.00000 -0.00010 0.00010 -0.00001 2.08149 A65 2.07548 -0.00000 -0.00006 0.00003 -0.00003 2.07545 A66 2.00559 -0.00001 -0.00057 0.00053 -0.00004 2.00555 A67 2.12268 0.00001 0.00028 -0.00028 -0.00000 2.12268 A68 2.15490 0.00001 0.00029 -0.00025 0.00004 2.15494 A69 2.10828 0.00000 0.00003 -0.00001 0.00002 2.10831 A70 2.09838 0.00000 -0.00004 0.00005 0.00001 2.09839 A71 2.07649 -0.00001 0.00001 -0.00004 -0.00003 2.07646 A72 2.10743 0.00000 -0.00004 0.00003 -0.00001 2.10742 A73 2.07128 0.00000 -0.00013 0.00010 -0.00002 2.07126 A74 2.10447 -0.00000 0.00017 -0.00014 0.00003 2.10450 A75 2.09129 -0.00001 0.00011 -0.00008 0.00003 2.09131 A76 2.10158 0.00000 0.00006 -0.00005 0.00002 2.10159 A77 2.09031 0.00001 -0.00018 0.00013 -0.00004 2.09027 A78 2.09193 -0.00000 0.00016 -0.00011 0.00005 2.09198 A79 2.10129 -0.00000 0.00000 -0.00001 -0.00001 2.10128 A80 2.08996 0.00000 -0.00016 0.00012 -0.00004 2.08992 A81 2.09196 0.00001 -0.00020 0.00014 -0.00006 2.09190 A82 2.09429 -0.00004 0.00009 -0.00009 0.00000 2.09429 A83 2.09694 0.00003 0.00011 -0.00006 0.00006 2.09700 A84 3.13917 0.00014 0.00116 0.00072 0.00188 3.14105 A85 3.14135 0.00002 0.00027 -0.00006 0.00021 3.14156 D1 0.00531 -0.00000 0.00002 0.00008 0.00010 0.00540 D2 -3.12677 -0.00001 0.00017 -0.00016 0.00001 -3.12676 D3 -0.00498 -0.00000 0.00014 -0.00025 -0.00011 -0.00510 D4 3.13336 0.00001 0.00007 0.00012 0.00019 3.13356 D5 -2.87204 -0.00004 0.00108 -0.00043 0.00065 -2.87139 D6 -0.79585 -0.00001 0.00162 -0.00071 0.00092 -0.79494 D7 1.32909 0.00003 0.00088 -0.00037 0.00051 1.32960 D8 3.02381 0.00001 -0.00021 0.00043 0.00022 3.02403 D9 0.01621 -0.00001 -0.00042 0.00037 -0.00005 0.01616 D10 -1.01837 0.00003 0.00173 -0.00044 0.00129 -1.01708 D11 1.05437 -0.00001 0.00181 -0.00035 0.00146 1.05584 D12 3.12403 -0.00001 0.00182 -0.00033 0.00149 3.12552 D13 1.95806 0.00004 0.00197 -0.00035 0.00161 1.95967 D14 -2.25238 0.00000 0.00205 -0.00027 0.00179 -2.25059 D15 -0.18273 0.00001 0.00206 -0.00024 0.00181 -0.18091 D16 -0.02277 0.00000 0.00044 -0.00041 0.00003 -0.02274 D17 3.12263 0.00001 0.00146 -0.00074 0.00072 3.12335 D18 -3.01251 0.00000 0.00018 -0.00045 -0.00028 -3.01279 D19 0.13288 0.00000 0.00120 -0.00078 0.00042 0.13330 D20 -0.00402 0.00000 -0.00017 0.00012 -0.00005 -0.00407 D21 3.12768 0.00001 -0.00032 0.00036 0.00004 3.12773 D22 0.00002 -0.00000 0.00028 -0.00032 -0.00004 -0.00002 D23 -3.13501 -0.00001 -0.00033 -0.00008 -0.00041 -3.13542 D24 -0.00495 0.00001 0.00029 -0.00023 0.00006 -0.00489 D25 3.13109 0.00000 0.00003 -0.00000 0.00003 3.13112 D26 0.01822 0.00000 -0.00023 0.00024 0.00001 0.01822 D27 -3.12739 -0.00000 -0.00130 0.00058 -0.00072 -3.12811 D28 -0.00810 -0.00001 -0.00004 0.00000 -0.00004 -0.00814 D29 3.13916 0.00000 0.00022 -0.00023 -0.00001 3.13915 D30 -0.90474 -0.00001 -0.00123 -0.00014 -0.00137 -0.90611 D31 1.24553 -0.00003 -0.00126 -0.00026 -0.00152 1.24401 D32 -2.98753 -0.00002 -0.00118 -0.00015 -0.00134 -2.98887 D33 -2.96569 0.00001 -0.00160 0.00013 -0.00147 -2.96715 D34 -0.81542 -0.00000 -0.00163 0.00001 -0.00161 -0.81703 D35 1.23471 0.00001 -0.00155 0.00012 -0.00143 1.23328 D36 1.18951 -0.00000 -0.00110 -0.00002 -0.00112 1.18839 D37 -2.94340 -0.00002 -0.00113 -0.00014 -0.00127 -2.94468 D38 -0.89328 -0.00001 -0.00106 -0.00003 -0.00109 -0.89437 D39 1.29172 -0.00006 -0.00139 -0.00008 -0.00147 1.29025 D40 -0.79047 -0.00001 -0.00157 0.00003 -0.00154 -0.79200 D41 -2.89331 -0.00002 -0.00164 -0.00006 -0.00171 -2.89502 D42 -2.94597 -0.00002 -0.00126 -0.00028 -0.00154 -2.94751 D43 1.25503 0.00003 -0.00144 -0.00017 -0.00161 1.25342 D44 -0.84781 0.00002 -0.00151 -0.00027 -0.00178 -0.84959 D45 -0.83126 -0.00009 -0.00118 -0.00035 -0.00153 -0.83279 D46 -2.91345 -0.00004 -0.00136 -0.00024 -0.00160 -2.91505 D47 1.26689 -0.00005 -0.00143 -0.00033 -0.00177 1.26513 D48 -3.02725 -0.00005 -0.00213 -0.00040 -0.00253 -3.02978 D49 0.11690 -0.00002 -0.00302 0.00014 -0.00288 0.11402 D50 1.19721 -0.00006 -0.00208 -0.00039 -0.00247 1.19474 D51 -1.94183 -0.00004 -0.00296 0.00014 -0.00282 -1.94465 D52 -0.92348 -0.00007 -0.00231 -0.00030 -0.00261 -0.92608 D53 2.22067 -0.00004 -0.00320 0.00024 -0.00296 2.21771 D54 1.12859 0.00001 -0.00008 0.00003 -0.00004 1.12854 D55 -0.96970 0.00001 -0.00005 -0.00003 -0.00007 -0.96978 D56 -3.06595 0.00001 -0.00015 0.00008 -0.00008 -3.06602 D57 -1.03558 0.00000 -0.00007 0.00014 0.00007 -1.03552 D58 -3.13387 -0.00000 -0.00004 0.00007 0.00004 -3.13384 D59 1.05307 0.00000 -0.00014 0.00018 0.00004 1.05310 D60 -3.10973 -0.00001 0.00026 -0.00017 0.00009 -3.10964 D61 1.07516 -0.00001 0.00029 -0.00023 0.00006 1.07522 D62 -1.02108 -0.00001 0.00018 -0.00012 0.00006 -1.02102 D63 1.86136 -0.00002 -0.00359 0.00012 -0.00347 1.85789 D64 -1.26963 -0.00002 -0.00342 -0.00014 -0.00357 -1.27320 D65 -2.26303 0.00000 -0.00381 0.00010 -0.00371 -2.26674 D66 0.88917 -0.00001 -0.00364 -0.00017 -0.00381 0.88536 D67 -0.16980 0.00000 -0.00409 0.00031 -0.00378 -0.17357 D68 2.98240 -0.00001 -0.00393 0.00005 -0.00388 2.97852 D69 0.00779 -0.00003 -0.00067 0.00011 -0.00056 0.00723 D70 3.14100 0.00001 -0.00061 0.00026 -0.00036 3.14064 D71 -3.13625 -0.00006 0.00018 -0.00040 -0.00022 -3.13648 D72 -0.00305 -0.00002 0.00024 -0.00026 -0.00002 -0.00307 D73 3.14005 -0.00000 0.00069 -0.00027 0.00042 3.14047 D74 0.00529 -0.00001 0.00099 -0.00045 0.00053 0.00582 D75 0.00086 0.00002 -0.00015 0.00023 0.00009 0.00095 D76 -3.13390 0.00001 0.00015 0.00005 0.00020 -3.13370 D77 3.13620 0.00004 -0.00017 0.00029 0.00012 3.13632 D78 -0.00201 0.00003 -0.00009 0.00019 0.00009 -0.00192 D79 0.00288 0.00001 -0.00023 0.00014 -0.00009 0.00279 D80 -3.13534 -0.00000 -0.00015 0.00004 -0.00011 -3.13544 D81 0.00130 -0.00001 0.00006 -0.00010 -0.00004 0.00126 D82 -3.14096 -0.00001 -0.00006 -0.00000 -0.00007 -3.14103 D83 3.13591 0.00000 -0.00024 0.00009 -0.00016 3.13575 D84 -0.00635 0.00000 -0.00037 0.00019 -0.00018 -0.00653 D85 0.00395 0.00000 -0.00026 0.00038 0.00011 0.00407 D86 -3.13406 -0.00001 -0.00019 -0.00003 -0.00022 -3.13428 D87 3.13838 0.00001 0.00040 0.00012 0.00052 3.13890 D88 0.00037 -0.00000 0.00047 -0.00029 0.00018 0.00055 D89 -3.02331 -0.00001 -0.00087 -0.00077 -0.00164 -3.02494 D90 0.11889 -0.00001 -0.00089 -0.00085 -0.00174 0.11714 D91 0.12572 -0.00002 -0.00156 -0.00050 -0.00206 0.12367 D92 -3.01527 -0.00002 -0.00158 -0.00059 -0.00216 -3.01743 D93 3.14134 -0.00000 0.00020 -0.00015 0.00005 3.14139 D94 -0.00049 0.00001 0.00013 0.00000 0.00013 -0.00036 D95 -0.00365 0.00001 0.00012 -0.00005 0.00007 -0.00358 D96 3.13770 0.00002 0.00005 0.00010 0.00015 3.13786 D97 3.13984 0.00000 -0.00012 0.00013 0.00001 3.13985 D98 -0.00150 -0.00001 -0.00005 -0.00002 -0.00007 -0.00158 D99 -0.00109 0.00000 0.00000 0.00003 0.00004 -0.00106 D100 3.14074 -0.00001 0.00007 -0.00012 -0.00005 3.14070 D101 -3.13650 -0.00000 -0.00019 -0.00006 -0.00025 -3.13675 D102 0.01453 -0.00001 -0.00020 -0.00014 -0.00034 0.01419 D103 0.00450 -0.00000 -0.00017 0.00003 -0.00015 0.00435 D104 -3.12766 -0.00000 -0.00018 -0.00005 -0.00023 -3.12789 D105 3.13752 0.00000 0.00016 0.00007 0.00023 3.13775 D106 -0.00176 0.00000 0.00013 0.00006 0.00018 -0.00158 D107 -0.00349 0.00000 0.00014 -0.00001 0.00013 -0.00336 D108 3.14042 0.00000 0.00011 -0.00003 0.00008 3.14049 D109 -0.00258 0.00000 0.00008 -0.00002 0.00006 -0.00251 D110 -3.13957 0.00000 0.00003 -0.00002 0.00001 -3.13955 D111 3.12970 0.00000 0.00009 0.00006 0.00014 3.12984 D112 -0.00729 0.00000 0.00004 0.00006 0.00009 -0.00720 D113 0.00058 0.00000 -0.00003 -0.00000 -0.00003 0.00055 D114 -3.13986 -0.00000 -0.00003 -0.00004 -0.00006 -3.13993 D115 3.13981 0.00000 0.00001 0.00001 0.00002 3.13984 D116 -0.00063 -0.00000 0.00001 -0.00002 -0.00001 -0.00064 D117 -0.00040 -0.00000 0.00003 0.00001 0.00004 -0.00037 D118 -3.14000 -0.00000 0.00000 0.00003 0.00004 -3.13997 D119 3.13661 0.00000 0.00009 0.00000 0.00009 3.13670 D120 -0.00298 0.00000 0.00006 0.00003 0.00009 -0.00290 D121 0.00140 -0.00000 -0.00006 0.00001 -0.00005 0.00134 D122 3.14099 -0.00000 -0.00003 -0.00002 -0.00005 3.14094 D123 -3.14134 0.00000 -0.00006 0.00004 -0.00002 -3.14136 D124 -0.00174 0.00000 -0.00003 0.00001 -0.00002 -0.00176 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.023704 0.000006 NO RMS Displacement 0.005006 0.000004 NO Predicted change in Energy=-1.422165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734981 -1.597859 2.605323 2 9 0 -3.553744 -0.906084 1.746979 3 9 0 -6.931035 -0.943873 -1.483379 4 8 0 -0.781030 0.287988 -1.230010 5 7 0 -2.155583 1.985655 0.791130 6 7 0 1.556004 -1.055114 0.244473 7 7 0 -1.946046 2.720004 -0.322008 8 7 0 -3.762861 3.464570 0.781944 9 7 0 8.630317 0.832093 -1.736746 10 6 0 -1.498431 -0.196913 -0.124015 11 6 0 -0.868811 -1.561321 0.271569 12 6 0 -1.355704 0.808862 1.037962 13 6 0 -2.967574 -0.400035 -0.484832 14 6 0 -0.775510 -2.490492 -0.935407 15 6 0 0.484986 -1.383405 0.891829 16 6 0 -3.929011 -0.747939 0.456249 17 6 0 -3.409057 -0.244197 -1.795757 18 6 0 2.647444 -0.947667 1.073871 19 6 0 -5.262935 -0.936322 0.156508 20 6 0 -4.738847 -0.424428 -2.150007 21 6 0 -3.248797 2.433030 1.424011 22 6 0 2.387453 -1.204485 2.392564 23 6 0 -5.643478 -0.767424 -1.162859 24 6 0 3.940888 -0.573583 0.492654 25 6 0 -2.934716 3.594382 -0.278187 26 6 0 5.117787 -0.578955 1.247727 27 6 0 4.002922 -0.200051 -0.853343 28 6 0 6.323900 -0.217174 0.680034 29 6 0 5.204872 0.162576 -1.431333 30 6 0 6.374388 0.156940 -0.666567 31 6 0 7.619211 0.529577 -1.257473 32 1 0 -1.529766 -1.996089 1.022756 33 1 0 -0.308862 1.099464 1.108306 34 1 0 -1.674769 0.383116 1.984400 35 1 0 -0.091185 -2.069615 -1.667430 36 1 0 -1.753442 -2.618840 -1.396557 37 1 0 -0.404481 -3.467029 -0.629442 38 1 0 -1.001730 1.229882 -1.319874 39 1 0 -2.678453 0.018754 -2.545993 40 1 0 -5.974987 -1.200791 0.922605 41 1 0 -5.075427 -0.302708 -3.168523 42 1 0 -3.619024 1.985590 2.331251 43 1 0 3.061481 -1.181585 3.231253 44 1 0 -3.053752 4.350504 -1.035726 45 1 0 5.096390 -0.876280 2.286807 46 1 0 3.091874 -0.198264 -1.433107 47 1 0 7.229734 -0.225359 1.268701 48 1 0 5.246016 0.451711 -2.471549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428145 0.000000 3 F 8.712806 4.673621 0.000000 4 O 4.534808 4.239836 6.277279 0.000000 5 N 4.948558 3.351216 6.046525 2.975983 0.000000 6 N 2.557785 5.328157 8.661851 3.072418 4.829181 7 N 5.865246 4.473691 6.294672 2.845422 1.349908 8 N 7.013094 4.480808 5.882464 4.798953 2.184174 9 N 9.332446 12.790971 15.664416 9.440672 11.138066 10 C 3.794742 2.868423 5.649690 1.404641 2.456205 11 C 2.831941 3.132895 6.341265 2.383776 3.808775 12 C 3.552448 2.876652 6.365026 2.396926 1.444152 13 C 4.969180 2.362342 4.123333 2.410319 2.824699 14 C 3.951601 4.174222 6.370462 2.794060 4.992137 15 C 1.744864 4.155774 7.799498 2.983044 4.281742 16 C 5.205161 1.353447 3.579483 3.718386 3.275626 17 C 6.194752 3.606939 3.604366 2.740404 3.638052 18 C 2.534879 6.237751 9.913970 4.311513 5.635015 19 C 6.512244 2.334919 2.339197 4.848591 4.312346 20 C 7.345263 4.101580 2.349448 4.125317 4.596959 21 C 5.789132 3.368528 5.780594 4.211283 1.340074 22 C 1.711921 5.983615 10.095795 5.038830 5.777609 23 C 7.454767 3.585159 1.338533 4.976122 4.854165 24 C 3.973708 7.606142 11.056244 5.099646 6.618592 25 C 6.981452 4.973800 6.165939 4.059134 2.082905 26 C 4.700024 8.692049 12.359863 6.456533 7.725776 27 C 4.959403 8.022677 10.977323 4.823511 6.738604 28 C 6.070342 9.958957 13.449972 7.374517 8.761646 29 C 6.274843 9.378542 12.186352 5.990600 7.901852 30 C 6.751851 10.272440 13.375846 7.178764 8.844744 31 C 8.175561 11.658592 14.626406 8.403760 10.092747 32 H 2.791448 2.410206 6.046617 3.294323 4.037274 33 H 3.256719 3.867736 7.399002 2.519753 2.072755 34 H 3.180677 2.291060 6.435428 3.337701 2.055044 35 H 4.377387 5.000130 6.934314 2.495098 5.172182 36 H 4.821793 4.007048 5.442474 3.069686 5.113616 37 H 3.905877 4.703581 7.049215 3.821337 5.900521 38 H 5.139986 4.525562 6.317325 0.971570 2.521688 39 H 6.387568 4.477841 4.487789 2.324761 3.908770 40 H 6.929132 2.574657 2.601691 5.816132 4.975798 41 H 8.293103 5.180901 2.587293 4.748536 5.425951 42 H 5.645670 2.950833 5.839741 4.859902 2.124531 43 H 2.444929 6.785291 11.051454 6.068559 6.572927 44 H 7.936924 5.968681 6.577548 4.659083 3.120356 45 H 4.432157 8.667013 12.604675 6.947488 7.938440 46 H 4.880853 7.401229 10.050730 3.908591 6.103486 47 H 6.771420 10.815522 14.443600 8.407105 9.654058 48 H 7.093998 9.852683 12.296532 6.155771 8.232966 6 7 8 9 10 6 N 0.000000 7 N 5.180422 0.000000 8 N 7.000482 2.252534 0.000000 9 N 7.585030 10.836288 12.917608 0.000000 10 C 3.194036 2.957696 4.399416 10.307827 0.000000 11 C 2.477238 4.454493 5.821992 9.999760 1.553872 12 C 3.547122 2.418778 3.593430 10.364369 1.543420 13 C 4.628582 3.287047 4.143957 11.730154 1.526377 14 C 2.981339 5.375470 6.880140 10.007562 2.538006 15 C 1.293802 4.921512 6.446638 8.841055 2.524608 16 C 5.497690 4.069946 4.228346 12.846885 2.558917 17 C 5.428808 3.619230 4.530416 12.087531 2.539182 18 C 1.375023 6.041559 7.787494 6.845573 4.380279 19 C 6.820541 4.959784 4.691401 14.132734 3.846675 20 C 6.764350 4.585713 4.967211 13.434439 3.828406 21 C 6.053476 2.197294 1.319313 12.396238 3.518063 22 C 2.308228 6.445908 7.888000 7.757074 4.737982 23 C 7.341381 5.151717 5.022823 14.374596 4.311158 24 C 2.445637 6.794658 8.702765 5.379302 5.487109 25 C 6.485180 1.320578 1.351500 11.979467 4.057167 26 C 3.730891 7.952668 9.768980 4.820373 6.767716 27 C 2.814914 6.648252 8.741338 4.822707 5.549488 28 C 4.860524 8.833069 10.738174 3.501620 7.863573 29 C 4.195871 7.675068 9.809281 3.503598 6.839049 30 C 5.051326 8.713072 10.761153 2.586567 7.899421 31 C 6.444344 9.857342 11.930003 1.159117 9.216503 32 H 3.318604 4.921708 5.904532 10.901411 2.133799 33 H 2.977607 2.711516 4.198851 9.384814 2.148089 34 H 3.941287 3.294564 3.911699 10.965550 2.193843 35 H 2.719892 5.309530 7.078689 9.191807 2.805259 36 H 4.011315 5.449313 6.766943 10.947471 2.747749 37 H 3.228708 6.383597 7.830568 10.066585 3.485088 38 H 3.769667 2.026804 4.127386 9.649266 1.926794 39 H 5.183678 3.574812 4.911696 11.366823 2.702765 40 H 7.562863 5.757956 5.165160 14.983980 4.705606 41 H 7.496034 5.199275 5.614392 13.826972 4.698416 42 H 6.354640 3.221492 2.146724 12.958608 3.910060 43 H 3.347135 7.274846 8.611476 7.729673 5.746321 44 H 7.218689 2.096411 2.142811 12.222443 4.891753 45 H 4.091142 8.326768 9.979675 5.621046 7.054450 46 H 2.430507 5.927180 8.081473 5.641647 4.773325 47 H 5.824839 9.767315 11.605587 3.480309 8.838627 48 H 4.823224 7.841647 10.041036 3.483980 7.170718 11 12 13 14 15 11 C 0.000000 12 C 2.538146 0.000000 13 C 2.515061 2.525562 0.000000 14 C 1.526060 3.888001 3.062380 0.000000 15 C 1.499714 2.866274 3.844786 2.480582 0.000000 16 C 3.171833 3.063320 1.389616 3.862353 4.480728 17 C 3.530086 3.654471 1.392019 3.566737 4.866671 18 C 3.658458 4.371713 5.853024 4.258418 2.213421 19 C 4.439841 4.369106 2.442868 4.872854 5.811986 20 C 4.704650 4.809346 2.431215 4.631620 6.120525 21 C 4.790333 2.524036 3.427685 5.993753 5.365587 22 C 3.902462 4.460912 6.132118 4.767971 2.429733 23 C 5.048296 5.070828 2.784808 5.168927 6.493015 24 C 4.915050 5.501127 6.979431 5.287563 3.571892 25 C 5.581350 3.461886 3.999894 6.489977 6.151558 26 C 6.144696 6.623905 8.270843 6.568942 4.715575 27 C 5.181917 5.771465 6.983094 5.299648 4.101442 28 C 7.328620 7.756106 9.365994 7.627533 5.958009 29 C 6.539215 7.039621 8.246289 6.561226 5.483107 30 C 7.503096 7.942590 9.360315 7.629038 6.283814 31 C 8.874478 9.268016 10.655570 8.927256 7.692605 32 H 1.090947 2.810387 2.624405 2.155862 2.109917 33 H 2.844898 1.088703 3.443158 4.157200 2.615663 34 H 2.713705 1.085729 2.895131 4.194230 2.996473 35 H 2.150066 4.147744 3.529822 1.086874 2.711579 36 H 2.164154 4.223058 2.688578 1.088799 3.431264 37 H 2.158506 4.687035 3.999601 1.088531 2.728902 38 H 3.215769 2.421146 2.686721 3.747022 3.732455 39 H 3.702715 3.901111 2.123054 3.537159 4.877706 40 H 5.160122 5.038828 3.415643 5.670105 6.462627 41 H 5.577989 5.724198 3.413900 5.316248 6.969401 42 H 4.938273 2.860054 3.747789 6.228318 5.501361 43 H 4.934686 5.318263 7.125280 5.813501 3.485967 44 H 6.436821 4.441484 4.783152 7.211081 7.008270 45 H 6.333569 6.784455 8.540276 6.889671 4.844397 46 H 4.522265 5.186659 6.136518 4.523127 3.688598 47 H 8.268343 8.650583 10.348453 8.606559 6.853811 48 H 6.997722 7.485114 8.493267 6.875687 6.111249 16 17 18 19 20 16 C 0.000000 17 C 2.365511 0.000000 18 C 6.608412 6.738757 0.000000 19 C 1.380104 2.779791 7.963403 0.000000 20 C 2.748284 1.387918 8.076166 2.420065 0.000000 21 C 3.393791 4.190481 6.805686 4.125027 4.812371 22 C 6.622347 7.215519 1.368394 7.974980 8.486907 23 C 2.358238 2.380538 8.589228 1.383498 1.382195 24 C 7.871915 7.705000 1.466543 9.217101 9.074343 25 C 4.514838 4.154841 7.322484 5.112420 4.786379 26 C 9.082926 9.059908 2.503751 10.444035 10.426970 27 C 8.057964 7.471782 2.471923 9.349760 8.840260 28 C 10.269079 10.042944 3.768960 11.620930 11.420878 29 C 9.371224 8.631225 3.748216 10.644426 9.986922 30 C 10.403824 9.856560 4.259036 11.717507 11.226868 31 C 11.744375 11.068477 5.686465 13.042159 12.426920 32 H 2.763184 3.813775 4.307074 3.976185 4.778571 33 H 4.116255 4.455358 3.596064 5.439962 5.706453 34 H 2.948922 4.206051 4.613195 4.237576 5.209033 35 H 4.581021 3.789049 4.034054 5.599830 4.953814 36 H 3.415591 2.922217 5.316355 4.190396 3.780975 37 H 4.581975 4.557896 4.308446 5.534146 5.509651 38 H 3.954158 2.862620 4.877315 5.003000 4.170360 39 H 3.341433 1.079712 6.511725 3.859434 2.144397 40 H 2.146760 3.858570 8.627472 1.078826 3.401724 41 H 3.827725 2.159791 8.834965 3.390053 1.079573 42 H 3.329250 4.695555 7.032327 3.996188 5.209977 43 H 7.533636 8.247266 2.209172 8.877507 9.506648 44 H 5.383882 4.670671 8.063786 5.852558 5.184703 45 H 9.210064 9.455659 2.733797 10.576266 10.799137 46 H 7.291409 6.511200 2.654065 8.536653 7.866720 47 H 11.200480 11.071365 4.642959 12.562214 12.448860 48 H 9.705271 8.709263 4.613116 10.921144 10.028384 21 22 23 24 25 21 C 0.000000 22 C 6.777678 0.000000 23 C 4.761228 8.793629 0.000000 24 C 7.848485 2.533941 9.728225 0.000000 25 C 2.084434 7.647714 5.210123 8.077132 0.000000 26 C 8.893979 3.025998 11.029563 1.398304 9.197172 27 C 8.044059 3.762252 9.668026 1.398243 7.928389 28 C 9.960603 4.404901 12.120939 2.416792 10.058237 29 C 9.207197 4.942559 10.891450 2.416880 8.908420 30 C 10.107264 5.206477 12.063575 2.792736 9.931076 31 C 11.354606 6.610676 13.326293 4.220185 11.033468 32 H 4.767931 4.224644 4.817588 5.677376 5.909290 33 H 3.243653 3.771951 6.091107 4.608524 3.878413 34 H 2.644569 4.380494 5.194192 5.888649 4.125409 35 H 6.308829 4.834837 5.725229 4.812660 6.488183 36 H 5.976042 5.788338 4.314479 6.338580 6.422639 37 H 6.864218 4.695373 5.917726 5.339791 7.509260 38 H 3.745101 5.585239 5.055661 5.564820 3.226827 39 H 4.681341 7.179768 3.364893 7.307525 4.241902 40 H 4.570358 8.490653 2.155659 9.944990 5.803346 41 H 5.649089 9.350587 2.135727 9.735067 5.303205 42 H 1.077198 6.801332 4.887362 8.190366 3.140965 43 H 7.493409 1.076214 9.759921 2.939889 8.430920 44 H 3.124909 8.498105 5.737249 8.689510 1.076919 45 H 9.018763 2.730795 11.280815 2.155410 9.542781 46 H 7.435788 4.018016 8.758045 2.137813 7.213723 47 H 10.811603 5.066501 13.112051 3.397059 10.968105 48 H 9.553159 5.879963 11.035399 3.397218 9.033913 26 27 28 29 30 26 C 0.000000 27 C 2.408524 0.000000 28 C 1.381257 2.781813 0.000000 29 C 2.781153 1.382120 2.419567 0.000000 30 C 2.405225 2.405448 1.398515 1.397378 0.000000 31 C 3.709716 3.711230 2.447325 2.448254 1.427450 32 H 6.800650 6.111967 8.059905 7.485836 8.364508 33 H 5.681994 4.912056 6.775728 6.142377 6.978851 34 H 6.899789 6.374091 8.126526 7.684096 8.477482 35 H 6.152528 4.573808 7.077814 5.752099 6.911071 36 H 7.639840 6.267484 8.678923 7.493706 8.619714 37 H 6.508469 5.490763 7.586000 6.729183 7.686845 38 H 6.878441 5.225791 7.730360 6.298688 7.482321 39 H 8.690853 6.895920 9.565839 7.963038 9.246906 40 H 11.114945 10.184013 12.340542 11.506044 12.525013 41 H 11.112209 9.369472 12.031765 10.436420 11.728995 42 H 9.169667 8.544749 10.316998 9.764301 10.592411 43 H 2.919920 4.305072 4.252315 5.304771 5.287721 44 H 9.812634 8.398659 10.571087 9.268232 10.325313 45 H 1.080994 3.393155 2.126716 3.862066 3.379828 46 H 3.381733 1.079879 3.861569 2.143588 3.389491 47 H 2.141446 3.862127 1.080338 3.397167 2.150124 48 H 3.861571 2.142118 3.397311 1.080436 2.148971 31 32 33 34 35 31 C 0.000000 32 H 9.761261 0.000000 33 H 8.293132 3.328719 0.000000 34 H 9.844250 2.570293 1.773808 0.000000 35 H 8.147029 3.051560 4.218430 4.675413 0.000000 36 H 9.888302 2.508172 4.710301 4.522035 1.771474 37 H 8.985929 2.481872 4.886897 4.823839 1.768711 38 H 8.649563 4.021645 2.528465 3.476812 3.440430 39 H 10.390530 4.256177 4.487404 4.654525 3.439056 40 H 13.876207 4.516914 6.118057 4.704046 6.487084 41 H 12.864627 5.745091 6.555722 6.211880 5.497081 42 H 11.886835 4.683047 3.638404 2.543297 6.699238 43 H 6.621906 5.159499 4.590131 5.141497 5.892792 44 H 11.338466 6.843912 4.764510 5.173289 7.098858 45 H 4.571978 6.837963 5.874451 6.893919 6.631061 46 H 4.588832 5.533805 4.439357 5.893916 3.699828 47 H 2.665179 8.940068 7.655802 8.953917 8.100494 48 H 2.666852 8.007067 6.640152 8.231491 5.957299 36 37 38 39 40 36 H 0.000000 37 H 1.768498 0.000000 38 H 3.922195 4.784806 0.000000 39 H 3.022209 4.582007 2.404496 0.000000 40 H 5.021037 6.210895 5.972451 4.938177 0.000000 41 H 4.420398 6.186889 4.728778 2.497271 4.284051 42 H 6.211097 6.987850 4.555441 5.342343 4.205694 43 H 6.831238 5.669313 6.560306 8.231903 9.326734 44 H 7.098787 8.264232 3.745641 4.602806 6.571571 45 H 7.970187 6.743595 7.391287 9.198110 11.159827 46 H 5.416421 4.853370 4.337051 5.880671 9.421380 47 H 9.671081 8.508384 8.750739 10.619964 13.245221 48 H 7.718569 7.118848 6.400487 7.936637 11.839001 41 42 43 44 45 41 H 0.000000 42 H 6.132286 0.000000 43 H 10.389361 7.447829 0.000000 44 H 5.503487 4.153178 9.284783 0.000000 45 H 11.556620 9.173370 2.264077 10.236372 0.000000 46 H 8.350292 7.998486 4.766980 7.656235 4.279667 47 H 13.080975 11.122628 4.705349 11.489081 2.451814 48 H 10.372420 10.198462 6.321535 9.281612 4.942459 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.478136 4.287544 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891866 0.0625006 0.0605294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7637359386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.7238956032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000060 -0.000604 -0.000349 Rot= 1.000000 0.000126 -0.000018 0.000009 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 3.66D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3586 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2724 1892. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55054841 A.U. after 8 cycles NFock= 8 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 0.000031796 -0.000003517 0.000061476 2 9 0.000044680 -0.000044668 -0.000013395 3 9 0.000013094 0.000002033 -0.000000072 4 8 0.000012666 0.000018443 0.000014491 5 7 -0.000010094 -0.000054423 -0.000025282 6 7 -0.000047809 -0.000000703 -0.000015697 7 7 0.000006327 -0.000014313 0.000046183 8 7 -0.000030570 0.000011467 0.000019964 9 7 0.000033581 0.000010887 -0.000005455 10 6 -0.000003723 0.000072916 -0.000013320 11 6 -0.000001183 -0.000042597 -0.000004495 12 6 0.000000106 0.000006255 -0.000005570 13 6 -0.000012551 -0.000013405 0.000097796 14 6 -0.000001421 0.000006856 0.000005548 15 6 0.000005686 0.000013986 -0.000069545 16 6 0.000027659 0.000004052 -0.000057007 17 6 -0.000042099 -0.000015827 -0.000061917 18 6 0.000037885 0.000001818 0.000021816 19 6 -0.000003562 0.000000503 -0.000013604 20 6 0.000045409 0.000015258 -0.000010451 21 6 0.000013682 0.000033880 0.000039774 22 6 -0.000020316 -0.000004288 -0.000026372 23 6 -0.000037342 -0.000015233 0.000027431 24 6 -0.000018898 0.000000221 0.000009694 25 6 0.000020510 0.000005654 -0.000046430 26 6 -0.000007012 -0.000002868 0.000027200 27 6 0.000011836 -0.000007278 -0.000010187 28 6 0.000034999 0.000002153 0.000009841 29 6 -0.000014666 0.000011612 -0.000033832 30 6 0.000008365 0.000002065 0.000008141 31 6 -0.000058230 -0.000004929 0.000012711 32 1 -0.000041417 0.000016343 0.000006415 33 1 -0.000008297 0.000001312 0.000008620 34 1 -0.000000529 -0.000002665 0.000017117 35 1 0.000007564 -0.000002993 -0.000012079 36 1 0.000012166 0.000002393 0.000003258 37 1 0.000002655 0.000002998 -0.000004751 38 1 -0.000018964 -0.000019762 0.000001276 39 1 -0.000002489 0.000009541 0.000006199 40 1 -0.000000428 -0.000000993 0.000004042 41 1 0.000002614 0.000000047 -0.000005576 42 1 0.000007266 -0.000003806 -0.000016662 43 1 -0.000001370 -0.000015665 0.000002576 44 1 -0.000002423 0.000000517 0.000007401 45 1 0.000004930 0.000008413 -0.000011921 46 1 0.000011451 0.000007508 -0.000002471 47 1 -0.000007249 -0.000001593 0.000003391 48 1 -0.000004286 0.000002395 0.000003731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097796 RMS 0.000023602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087538 RMS 0.000019357 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= -1.48D-06 DEPred=-1.42D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 1.3833D-01 4.3097D-02 Trust test= 1.04D+00 RLast= 1.44D-02 DXMaxT set to 8.23D-02 ITU= 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00132 0.00373 0.00434 0.00532 0.00786 Eigenvalues --- 0.01072 0.01147 0.01316 0.01557 0.01726 Eigenvalues --- 0.01743 0.01749 0.01844 0.01884 0.02029 Eigenvalues --- 0.02113 0.02121 0.02181 0.02187 0.02190 Eigenvalues --- 0.02223 0.02225 0.02228 0.02236 0.02256 Eigenvalues --- 0.02261 0.02285 0.02287 0.02314 0.02317 Eigenvalues --- 0.02331 0.02399 0.02457 0.02526 0.02577 Eigenvalues --- 0.02650 0.02936 0.03950 0.04697 0.04901 Eigenvalues --- 0.05303 0.05485 0.05568 0.05688 0.05768 Eigenvalues --- 0.06022 0.06551 0.07944 0.09289 0.12662 Eigenvalues --- 0.15539 0.15807 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16009 0.16058 0.16481 0.16801 Eigenvalues --- 0.17312 0.18459 0.18709 0.22026 0.22406 Eigenvalues --- 0.22428 0.22890 0.23307 0.23664 0.23976 Eigenvalues --- 0.24191 0.24583 0.24827 0.24932 0.24997 Eigenvalues --- 0.25000 0.25074 0.25189 0.25284 0.26563 Eigenvalues --- 0.27356 0.28059 0.28975 0.29515 0.30055 Eigenvalues --- 0.31306 0.32225 0.33024 0.33809 0.34810 Eigenvalues --- 0.34948 0.34974 0.35032 0.35270 0.35443 Eigenvalues --- 0.35845 0.35933 0.35948 0.35981 0.36034 Eigenvalues --- 0.36081 0.36150 0.36235 0.36358 0.36477 Eigenvalues --- 0.36566 0.40384 0.41405 0.42136 0.42890 Eigenvalues --- 0.43471 0.44190 0.45659 0.46139 0.46439 Eigenvalues --- 0.47307 0.48002 0.48065 0.48225 0.48528 Eigenvalues --- 0.48679 0.49001 0.49389 0.50109 0.52830 Eigenvalues --- 0.53623 0.54017 0.55944 0.57670 0.60693 Eigenvalues --- 0.63579 0.66031 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.17675152D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03879 -0.17823 0.19888 0.21093 -0.07852 RFO-DIIS coefs: -0.07259 -0.48871 0.23860 0.12899 0.00185 Iteration 1 RMS(Cart)= 0.00456940 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29731 0.00005 0.00002 0.00015 0.00018 3.29749 R2 3.23506 -0.00002 0.00014 -0.00014 -0.00000 3.23506 R3 2.55764 0.00001 0.00001 -0.00002 -0.00001 2.55763 R4 2.52946 -0.00001 -0.00010 0.00004 -0.00005 2.52941 R5 2.65439 -0.00002 0.00011 -0.00020 -0.00009 2.65430 R6 1.83600 -0.00002 0.00007 -0.00005 0.00002 1.83602 R7 2.55096 -0.00002 0.00024 -0.00024 -0.00001 2.55095 R8 2.72905 -0.00001 0.00010 -0.00006 0.00004 2.72909 R9 2.53237 0.00001 -0.00001 0.00006 0.00005 2.53242 R10 2.44493 -0.00002 -0.00007 0.00002 -0.00005 2.44488 R11 2.59842 0.00003 0.00001 0.00004 0.00005 2.59847 R12 2.49553 -0.00000 -0.00005 0.00004 -0.00002 2.49552 R13 2.49314 0.00003 0.00005 -0.00005 -0.00001 2.49313 R14 2.55397 0.00003 -0.00007 0.00007 -0.00001 2.55396 R15 2.19041 0.00003 -0.00003 0.00004 0.00001 2.19043 R16 2.93639 0.00000 0.00033 -0.00021 0.00012 2.93651 R17 2.91664 0.00001 0.00017 -0.00016 0.00001 2.91665 R18 2.88444 -0.00002 0.00000 0.00001 0.00001 2.88445 R19 2.88383 -0.00001 0.00012 -0.00010 0.00002 2.88386 R20 2.83405 -0.00001 0.00008 -0.00009 -0.00001 2.83404 R21 2.06159 0.00002 -0.00004 -0.00001 -0.00005 2.06155 R22 2.05735 -0.00001 0.00003 -0.00003 0.00001 2.05736 R23 2.05173 0.00001 0.00004 -0.00000 0.00004 2.05177 R24 2.62599 -0.00009 0.00004 -0.00010 -0.00006 2.62593 R25 2.63053 0.00005 -0.00007 0.00013 0.00005 2.63059 R26 2.05389 0.00001 -0.00008 0.00007 -0.00001 2.05389 R27 2.05753 -0.00001 0.00002 -0.00005 -0.00003 2.05750 R28 2.05703 -0.00000 -0.00001 -0.00001 -0.00001 2.05702 R29 2.60802 0.00000 -0.00002 0.00001 -0.00001 2.60800 R30 2.62278 -0.00002 0.00003 -0.00005 -0.00002 2.62276 R31 2.04036 -0.00000 0.00001 -0.00002 -0.00001 2.04035 R32 2.58589 -0.00001 -0.00002 0.00000 -0.00002 2.58587 R33 2.77137 -0.00001 0.00007 -0.00005 0.00002 2.77138 R34 2.61443 -0.00000 0.00007 -0.00004 0.00003 2.61447 R35 2.03869 0.00000 -0.00000 0.00001 0.00001 2.03870 R36 2.61197 0.00004 -0.00004 0.00007 0.00004 2.61201 R37 2.04010 0.00000 0.00001 0.00001 0.00001 2.04011 R38 2.03561 -0.00002 0.00005 -0.00006 -0.00002 2.03559 R39 2.03375 0.00000 0.00001 -0.00000 0.00001 2.03376 R40 2.64241 0.00001 -0.00003 0.00005 0.00003 2.64244 R41 2.64230 0.00002 0.00006 0.00001 0.00007 2.64236 R42 2.03508 -0.00000 0.00006 -0.00006 -0.00000 2.03508 R43 2.61020 0.00001 -0.00006 0.00005 -0.00002 2.61018 R44 2.04278 -0.00001 0.00005 -0.00006 -0.00002 2.04277 R45 2.61183 -0.00001 -0.00003 -0.00001 -0.00004 2.61179 R46 2.04067 -0.00001 -0.00001 -0.00002 -0.00003 2.04064 R47 2.64281 0.00001 0.00003 0.00001 0.00004 2.64285 R48 2.04154 -0.00000 0.00003 -0.00002 0.00000 2.04154 R49 2.64066 0.00001 -0.00004 0.00006 0.00001 2.64068 R50 2.04173 -0.00000 0.00004 -0.00003 0.00001 2.04174 R51 2.69749 -0.00002 0.00002 -0.00007 -0.00005 2.69744 A1 1.55881 -0.00001 0.00010 -0.00012 -0.00002 1.55879 A2 1.86657 -0.00002 0.00070 -0.00064 0.00005 1.86662 A3 2.09238 -0.00007 0.00016 -0.00015 0.00001 2.09239 A4 1.91182 -0.00001 -0.00017 0.00010 -0.00007 1.91175 A5 2.26942 0.00008 0.00007 0.00011 0.00017 2.26959 A6 1.95530 -0.00000 0.00021 -0.00016 0.00004 1.95535 A7 1.78915 0.00003 0.00052 -0.00042 0.00011 1.78925 A8 1.79065 -0.00001 0.00070 -0.00064 0.00006 1.79071 A9 1.87196 0.00003 0.00011 -0.00026 -0.00015 1.87181 A10 1.89716 -0.00003 0.00028 -0.00009 0.00019 1.89735 A11 1.92986 0.00002 0.00004 0.00028 0.00032 1.93018 A12 1.92097 0.00001 0.00011 0.00006 0.00017 1.92114 A13 1.91063 -0.00007 0.00003 -0.00010 -0.00007 1.91056 A14 1.93231 0.00004 -0.00055 0.00010 -0.00045 1.93186 A15 1.93698 0.00003 -0.00007 -0.00003 -0.00010 1.93688 A16 1.94646 0.00001 0.00010 -0.00006 0.00003 1.94649 A17 1.85432 -0.00003 0.00030 -0.00024 0.00007 1.85438 A18 1.92213 -0.00003 0.00014 -0.00021 -0.00007 1.92206 A19 1.91663 0.00001 -0.00023 0.00021 -0.00002 1.91661 A20 1.88536 0.00002 -0.00024 0.00035 0.00010 1.88547 A21 1.92956 -0.00002 0.00023 -0.00023 -0.00000 1.92956 A22 1.90299 -0.00002 0.00001 -0.00006 -0.00006 1.90293 A23 1.88153 0.00002 -0.00019 0.00012 -0.00007 1.88146 A24 1.88757 0.00000 0.00000 0.00022 0.00022 1.88780 A25 1.95365 0.00002 -0.00010 -0.00002 -0.00012 1.95352 A26 1.90807 -0.00001 0.00006 -0.00003 0.00003 1.90810 A27 2.14023 -0.00006 -0.00006 -0.00013 -0.00019 2.14005 A28 2.10945 0.00006 -0.00001 0.00017 0.00017 2.10962 A29 2.03350 0.00001 0.00006 -0.00004 0.00002 2.03352 A30 1.91283 0.00001 -0.00012 0.00021 0.00008 1.91292 A31 1.93034 -0.00000 0.00005 -0.00010 -0.00004 1.93029 A32 1.92277 -0.00000 0.00001 -0.00005 -0.00005 1.92273 A33 1.90276 -0.00000 0.00007 -0.00004 0.00004 1.90280 A34 1.89874 -0.00001 -0.00001 -0.00003 -0.00004 1.89870 A35 1.89594 0.00000 -0.00000 0.00001 0.00001 1.89595 A36 1.98661 -0.00000 -0.00018 0.00014 -0.00004 1.98657 A37 2.11870 0.00002 0.00011 -0.00005 0.00006 2.11877 A38 2.17782 -0.00002 0.00007 -0.00008 -0.00002 2.17781 A39 2.07517 -0.00006 0.00004 -0.00008 -0.00005 2.07513 A40 2.04785 0.00004 0.00005 0.00000 0.00005 2.04790 A41 2.16013 0.00002 -0.00008 0.00008 -0.00000 2.16013 A42 2.12904 -0.00001 -0.00001 -0.00000 -0.00002 2.12903 A43 2.05672 0.00000 -0.00008 0.00007 -0.00000 2.05672 A44 2.09740 0.00001 0.00009 -0.00007 0.00002 2.09742 A45 1.99962 -0.00000 -0.00004 0.00002 -0.00002 1.99960 A46 2.07253 0.00001 -0.00002 0.00007 0.00005 2.07259 A47 2.21101 -0.00001 0.00007 -0.00009 -0.00003 2.21098 A48 2.04464 -0.00001 0.00006 -0.00004 0.00002 2.04466 A49 2.11434 -0.00000 0.00001 -0.00002 -0.00000 2.11433 A50 2.12420 0.00001 -0.00007 0.00006 -0.00002 2.12418 A51 2.06805 -0.00000 0.00002 -0.00001 0.00001 2.06806 A52 2.12337 -0.00000 0.00005 -0.00005 0.00000 2.12337 A53 2.09177 0.00000 -0.00007 0.00006 -0.00001 2.09176 A54 1.92736 0.00000 -0.00032 0.00033 0.00000 1.92736 A55 2.14060 -0.00001 0.00041 -0.00030 0.00012 2.14072 A56 2.21522 0.00000 -0.00009 -0.00003 -0.00012 2.21509 A57 1.92441 0.00002 -0.00009 0.00013 0.00004 1.92445 A58 2.10899 -0.00002 0.00010 -0.00015 -0.00004 2.10894 A59 2.24978 -0.00000 -0.00002 0.00002 0.00001 2.24979 A60 2.06786 0.00001 0.00001 0.00000 0.00001 2.06787 A61 2.08433 0.00000 0.00004 -0.00001 0.00002 2.08435 A62 2.13100 -0.00001 -0.00004 0.00001 -0.00003 2.13096 A63 2.12625 -0.00001 0.00003 -0.00007 -0.00004 2.12622 A64 2.08149 0.00001 -0.00002 0.00006 0.00004 2.08153 A65 2.07545 0.00000 -0.00001 0.00001 -0.00001 2.07544 A66 2.00555 -0.00001 -0.00072 0.00064 -0.00009 2.00546 A67 2.12268 0.00001 0.00032 -0.00030 0.00002 2.12270 A68 2.15494 0.00001 0.00040 -0.00034 0.00007 2.15501 A69 2.10831 -0.00000 -0.00000 0.00000 -0.00000 2.10830 A70 2.09839 0.00001 0.00000 0.00004 0.00004 2.09842 A71 2.07646 -0.00000 0.00001 -0.00004 -0.00004 2.07642 A72 2.10742 0.00001 -0.00003 0.00005 0.00001 2.10743 A73 2.07126 0.00001 -0.00005 0.00008 0.00003 2.07129 A74 2.10450 -0.00001 0.00008 -0.00012 -0.00004 2.10446 A75 2.09131 -0.00001 0.00006 -0.00008 -0.00002 2.09130 A76 2.10159 -0.00000 0.00002 -0.00003 -0.00001 2.10158 A77 2.09027 0.00001 -0.00008 0.00011 0.00003 2.09030 A78 2.09198 -0.00001 0.00007 -0.00010 -0.00002 2.09196 A79 2.10128 0.00000 0.00000 -0.00001 -0.00000 2.10128 A80 2.08992 0.00001 -0.00008 0.00010 0.00003 2.08995 A81 2.09190 0.00002 -0.00009 0.00012 0.00003 2.09193 A82 2.09429 -0.00001 0.00004 -0.00007 -0.00002 2.09426 A83 2.09700 -0.00001 0.00005 -0.00005 -0.00001 2.09699 A84 3.14105 -0.00002 0.00014 -0.00037 -0.00023 3.14082 A85 3.14156 0.00000 -0.00001 0.00057 0.00056 3.14212 D1 0.00540 -0.00000 0.00011 -0.00016 -0.00005 0.00536 D2 -3.12676 -0.00001 0.00004 -0.00032 -0.00027 -3.12703 D3 -0.00510 0.00000 0.00008 -0.00006 0.00002 -0.00508 D4 3.13356 0.00001 0.00012 0.00027 0.00039 3.13395 D5 -2.87139 -0.00003 0.00042 -0.00009 0.00033 -2.87106 D6 -0.79494 -0.00002 0.00076 -0.00021 0.00054 -0.79439 D7 1.32960 0.00002 0.00029 0.00003 0.00031 1.32992 D8 3.02403 0.00001 0.00017 0.00015 0.00032 3.02435 D9 0.01616 -0.00001 -0.00025 -0.00022 -0.00047 0.01570 D10 -1.01708 0.00001 0.00109 -0.00037 0.00072 -1.01637 D11 1.05584 -0.00001 0.00123 -0.00028 0.00095 1.05679 D12 3.12552 -0.00001 0.00120 -0.00029 0.00091 3.12643 D13 1.95967 0.00003 0.00160 0.00007 0.00166 1.96134 D14 -2.25059 0.00001 0.00174 0.00016 0.00190 -2.24869 D15 -0.18091 0.00000 0.00170 0.00015 0.00186 -0.17905 D16 -0.02274 0.00001 0.00027 0.00021 0.00047 -0.02227 D17 3.12335 0.00000 0.00123 -0.00049 0.00074 3.12409 D18 -3.01279 0.00000 -0.00022 -0.00018 -0.00040 -3.01319 D19 0.13330 -0.00001 0.00074 -0.00088 -0.00013 0.13317 D20 -0.00407 0.00000 -0.00028 0.00033 0.00006 -0.00401 D21 3.12773 0.00001 -0.00020 0.00050 0.00029 3.12802 D22 -0.00002 -0.00000 0.00035 -0.00039 -0.00004 -0.00006 D23 -3.13542 -0.00001 -0.00013 -0.00027 -0.00041 -3.13583 D24 -0.00489 0.00001 0.00017 0.00016 0.00033 -0.00456 D25 3.13112 0.00000 0.00005 0.00015 0.00019 3.13131 D26 0.01822 -0.00000 -0.00014 -0.00011 -0.00025 0.01797 D27 -3.12811 0.00000 -0.00115 0.00062 -0.00053 -3.12864 D28 -0.00814 -0.00000 -0.00003 -0.00003 -0.00006 -0.00820 D29 3.13915 0.00000 0.00010 -0.00002 0.00008 3.13923 D30 -0.90611 -0.00000 -0.00118 0.00001 -0.00117 -0.90728 D31 1.24401 -0.00002 -0.00098 -0.00033 -0.00131 1.24270 D32 -2.98887 -0.00001 -0.00104 -0.00009 -0.00113 -2.99000 D33 -2.96715 0.00001 -0.00163 0.00023 -0.00140 -2.96856 D34 -0.81703 -0.00000 -0.00143 -0.00011 -0.00154 -0.81858 D35 1.23328 0.00001 -0.00150 0.00013 -0.00136 1.23191 D36 1.18839 -0.00000 -0.00104 0.00013 -0.00091 1.18748 D37 -2.94468 -0.00002 -0.00084 -0.00021 -0.00105 -2.94573 D38 -0.89437 -0.00001 -0.00091 0.00003 -0.00087 -0.89524 D39 1.29025 -0.00004 -0.00158 0.00013 -0.00146 1.28880 D40 -0.79200 -0.00001 -0.00172 0.00021 -0.00152 -0.79352 D41 -2.89502 -0.00001 -0.00174 0.00011 -0.00163 -2.89664 D42 -2.94751 -0.00001 -0.00122 -0.00020 -0.00143 -2.94894 D43 1.25342 0.00002 -0.00137 -0.00012 -0.00149 1.25193 D44 -0.84959 0.00002 -0.00138 -0.00022 -0.00160 -0.85119 D45 -0.83279 -0.00006 -0.00147 -0.00022 -0.00169 -0.83448 D46 -2.91505 -0.00003 -0.00161 -0.00014 -0.00176 -2.91681 D47 1.26513 -0.00003 -0.00163 -0.00024 -0.00186 1.26326 D48 -3.02978 -0.00004 -0.00226 -0.00028 -0.00255 -3.03232 D49 0.11402 -0.00002 -0.00277 0.00006 -0.00270 0.11131 D50 1.19474 -0.00005 -0.00245 -0.00007 -0.00252 1.19222 D51 -1.94465 -0.00003 -0.00295 0.00027 -0.00268 -1.94733 D52 -0.92608 -0.00004 -0.00224 -0.00015 -0.00239 -0.92848 D53 2.21771 -0.00003 -0.00275 0.00020 -0.00255 2.21516 D54 1.12854 0.00001 0.00030 -0.00020 0.00010 1.12865 D55 -0.96978 0.00001 0.00026 -0.00023 0.00003 -0.96975 D56 -3.06602 0.00001 0.00022 -0.00014 0.00008 -3.06595 D57 -1.03552 0.00000 0.00013 0.00005 0.00018 -1.03533 D58 -3.13384 -0.00000 0.00008 0.00003 0.00011 -3.13373 D59 1.05310 0.00000 0.00004 0.00011 0.00016 1.05326 D60 -3.10964 -0.00001 0.00049 -0.00037 0.00011 -3.10953 D61 1.07522 -0.00001 0.00044 -0.00040 0.00004 1.07526 D62 -1.02102 -0.00001 0.00040 -0.00031 0.00009 -1.02093 D63 1.85789 -0.00001 -0.00321 0.00037 -0.00284 1.85505 D64 -1.27320 -0.00002 -0.00329 0.00019 -0.00309 -1.27629 D65 -2.26674 0.00000 -0.00313 0.00014 -0.00300 -2.26973 D66 0.88536 -0.00000 -0.00321 -0.00004 -0.00325 0.88211 D67 -0.17357 0.00001 -0.00349 0.00048 -0.00300 -0.17658 D68 2.97852 0.00000 -0.00356 0.00031 -0.00325 2.97527 D69 0.00723 -0.00002 -0.00053 0.00012 -0.00041 0.00682 D70 3.14064 0.00000 -0.00037 0.00012 -0.00025 3.14039 D71 -3.13648 -0.00004 -0.00005 -0.00021 -0.00026 -3.13673 D72 -0.00307 -0.00001 0.00011 -0.00021 -0.00009 -0.00316 D73 3.14047 -0.00000 0.00039 -0.00014 0.00025 3.14072 D74 0.00582 -0.00001 0.00039 -0.00014 0.00025 0.00606 D75 0.00095 0.00001 -0.00009 0.00019 0.00010 0.00105 D76 -3.13370 0.00001 -0.00009 0.00018 0.00010 -3.13361 D77 3.13632 0.00003 0.00006 0.00011 0.00017 3.13649 D78 -0.00192 0.00002 0.00007 0.00006 0.00013 -0.00179 D79 0.00279 0.00000 -0.00010 0.00011 0.00001 0.00281 D80 -3.13544 -0.00000 -0.00009 0.00006 -0.00003 -3.13548 D81 0.00126 -0.00001 0.00005 -0.00008 -0.00002 0.00124 D82 -3.14103 -0.00000 -0.00012 0.00009 -0.00003 -3.14105 D83 3.13575 0.00000 0.00005 -0.00007 -0.00002 3.13573 D84 -0.00653 0.00000 -0.00012 0.00010 -0.00003 -0.00656 D85 0.00407 0.00000 -0.00026 0.00027 0.00001 0.00408 D86 -3.13428 -0.00001 -0.00029 -0.00011 -0.00040 -3.13468 D87 3.13890 0.00000 0.00027 0.00013 0.00040 3.13930 D88 0.00055 -0.00000 0.00023 -0.00024 -0.00000 0.00054 D89 -3.02494 -0.00001 -0.00102 -0.00081 -0.00183 -3.02677 D90 0.11714 -0.00001 -0.00091 -0.00105 -0.00196 0.11518 D91 0.12367 -0.00001 -0.00156 -0.00068 -0.00224 0.12143 D92 -3.01743 -0.00002 -0.00146 -0.00091 -0.00237 -3.01980 D93 3.14139 -0.00000 0.00016 -0.00015 0.00002 3.14141 D94 -0.00036 0.00000 0.00006 0.00001 0.00007 -0.00029 D95 -0.00358 0.00000 0.00015 -0.00009 0.00006 -0.00351 D96 3.13786 0.00001 0.00005 0.00007 0.00011 3.13797 D97 3.13985 0.00000 -0.00015 0.00013 -0.00001 3.13984 D98 -0.00158 -0.00000 -0.00004 -0.00003 -0.00006 -0.00164 D99 -0.00106 0.00000 0.00002 -0.00003 -0.00001 -0.00107 D100 3.14070 -0.00001 0.00013 -0.00019 -0.00006 3.14064 D101 -3.13675 -0.00000 -0.00006 -0.00019 -0.00025 -3.13700 D102 0.01419 -0.00001 -0.00014 -0.00024 -0.00037 0.01382 D103 0.00435 -0.00000 -0.00017 0.00004 -0.00012 0.00423 D104 -3.12789 -0.00000 -0.00024 -0.00000 -0.00024 -3.12813 D105 3.13775 0.00000 0.00005 0.00020 0.00024 3.13800 D106 -0.00158 0.00000 0.00006 0.00015 0.00020 -0.00137 D107 -0.00336 0.00000 0.00015 -0.00003 0.00012 -0.00324 D108 3.14049 -0.00000 0.00016 -0.00008 0.00007 3.14057 D109 -0.00251 0.00000 0.00008 -0.00002 0.00005 -0.00246 D110 -3.13955 0.00000 -0.00001 0.00000 -0.00001 -3.13956 D111 3.12984 0.00000 0.00015 0.00002 0.00017 3.13002 D112 -0.00720 0.00000 0.00007 0.00004 0.00011 -0.00708 D113 0.00055 0.00000 -0.00004 0.00000 -0.00004 0.00051 D114 -3.13993 -0.00000 -0.00001 -0.00006 -0.00007 -3.13999 D115 3.13984 0.00000 -0.00005 0.00006 0.00000 3.13984 D116 -0.00064 -0.00000 -0.00002 -0.00001 -0.00003 -0.00066 D117 -0.00037 0.00000 0.00003 -0.00001 0.00003 -0.00034 D118 -3.13997 0.00000 -0.00003 0.00005 0.00002 -3.13995 D119 3.13670 0.00000 0.00012 -0.00003 0.00009 3.13679 D120 -0.00290 0.00000 0.00005 0.00002 0.00008 -0.00282 D121 0.00134 -0.00000 -0.00005 0.00002 -0.00003 0.00131 D122 3.14094 -0.00000 0.00001 -0.00004 -0.00003 3.14091 D123 -3.14136 0.00000 -0.00008 0.00008 -0.00000 -3.14137 D124 -0.00176 0.00000 -0.00002 0.00002 0.00000 -0.00176 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.021663 0.000006 NO RMS Displacement 0.004569 0.000004 NO Predicted change in Energy=-9.101188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735287 -1.591801 2.606235 2 9 0 -3.553377 -0.915484 1.744898 3 9 0 -6.929975 -0.947489 -1.486278 4 8 0 -0.781213 0.291774 -1.227229 5 7 0 -2.159314 1.986074 0.793332 6 7 0 1.556842 -1.053858 0.244440 7 7 0 -1.948183 2.721209 -0.318983 8 7 0 -3.766371 3.465251 0.782916 9 7 0 8.633340 0.822573 -1.739537 10 6 0 -1.499189 -0.195284 -0.122619 11 6 0 -0.868074 -1.559362 0.271970 12 6 0 -1.359473 0.809345 1.040723 13 6 0 -2.967767 -0.400031 -0.484838 14 6 0 -0.773812 -2.487430 -0.935796 15 6 0 0.485602 -1.380508 0.892207 16 6 0 -3.928745 -0.753136 0.454726 17 6 0 -3.409211 -0.240312 -1.795340 18 6 0 2.648241 -0.945304 1.073791 19 6 0 -5.262247 -0.942873 0.153995 20 6 0 -4.738579 -0.421686 -2.150545 21 6 0 -3.253169 2.433410 1.425183 22 6 0 2.387945 -1.199518 2.392918 23 6 0 -5.642836 -0.769868 -1.164845 24 6 0 3.942058 -0.573324 0.492029 25 6 0 -2.936902 3.595566 -0.276114 26 6 0 5.118435 -0.575771 1.247954 27 6 0 4.005054 -0.205016 -0.855398 28 6 0 6.324967 -0.216349 0.679677 29 6 0 5.207414 0.155219 -1.433981 30 6 0 6.376401 0.152449 -0.668377 31 6 0 7.621655 0.522603 -1.259872 32 1 0 -1.528531 -1.995473 1.022781 33 1 0 -0.312954 1.100412 1.113927 34 1 0 -1.680656 0.382415 1.985934 35 1 0 -0.089886 -2.065338 -1.667488 36 1 0 -1.751616 -2.616374 -1.397010 37 1 0 -0.401813 -3.463831 -0.630598 38 1 0 -1.002766 1.233569 -1.316136 39 1 0 -2.678897 0.026632 -2.544437 40 1 0 -5.973976 -1.211482 0.918960 41 1 0 -5.075150 -0.296922 -3.168704 42 1 0 -3.624412 1.985952 2.331989 43 1 0 3.061927 -1.175648 3.231622 44 1 0 -3.054887 4.352070 -1.033434 45 1 0 5.096305 -0.868830 2.288222 46 1 0 3.094437 -0.205397 -1.435809 47 1 0 7.230377 -0.222251 1.269024 48 1 0 5.249291 0.440248 -2.475306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426279 0.000000 3 F 8.713211 4.673643 0.000000 4 O 4.532447 4.239800 6.277751 0.000000 5 N 4.946365 3.356773 6.046620 2.975312 0.000000 6 N 2.557814 5.327744 8.662145 3.072953 4.832420 7 N 5.861737 4.479038 6.296044 2.844096 1.349905 8 N 7.011647 4.490168 5.884718 4.798208 2.184194 9 N 9.332426 12.793678 15.665696 9.443411 11.146773 10 C 3.793388 2.868099 5.649674 1.404593 2.456227 11 C 2.832069 3.129688 6.341330 2.383663 3.809099 12 C 3.550261 2.878213 6.364172 2.397055 1.444174 13 C 4.968668 2.362277 4.123310 2.410551 2.825033 14 C 3.952913 4.169306 6.369677 2.794453 4.992168 15 C 1.744959 4.154116 7.799710 2.982174 4.282434 16 C 5.204378 1.353440 3.579476 3.718571 3.278537 17 C 6.194938 3.606927 3.604358 2.740847 3.635967 18 C 2.534903 6.237895 9.914443 4.311173 5.637750 19 C 6.511913 2.334943 2.339195 4.848896 4.314588 20 C 7.345702 4.101587 2.349455 4.125807 4.595250 21 C 5.788350 3.377489 5.781521 4.210993 1.340098 22 C 1.711919 5.983303 10.096302 5.037160 5.777910 23 C 7.455004 3.585198 1.338504 4.976581 4.854338 24 C 3.973731 7.607121 11.056889 5.100346 6.623296 25 C 6.978660 4.981375 6.168344 4.057913 2.082984 26 C 4.699917 8.692679 12.360355 6.456393 7.728866 27 C 4.959582 8.024723 10.978348 4.826324 6.746749 28 C 6.070257 9.960179 13.450629 7.375112 8.766220 29 C 6.274978 9.380998 12.187490 5.993751 7.910856 30 C 6.751863 10.274476 13.376788 7.180749 8.851960 31 C 8.175546 11.660964 14.627453 8.406101 10.100731 32 H 2.791980 2.405791 6.047251 3.294318 4.037729 33 H 3.251739 3.868113 7.398644 2.520749 2.072733 34 H 3.181051 2.291227 6.432748 3.337908 2.055027 35 H 4.378340 4.996229 6.933198 2.495544 5.172244 36 H 4.822905 4.001369 5.441374 3.070478 5.113349 37 H 3.908271 4.697809 7.048479 3.821582 5.900665 38 H 5.136977 4.527027 6.318051 0.971580 2.520659 39 H 6.387910 4.477799 4.487792 2.325197 3.905135 40 H 6.928618 2.574702 2.601691 5.816416 4.979135 41 H 8.293843 5.180917 2.587309 4.749083 5.423274 42 H 5.646460 2.961089 5.840460 4.860252 2.124612 43 H 2.444901 6.785299 11.052092 6.066663 6.572907 44 H 7.933613 5.976181 6.580783 4.657591 3.120426 45 H 4.431963 8.666855 12.604937 6.946266 7.939093 46 H 4.881170 7.403684 10.051969 3.912972 6.113388 47 H 6.771262 10.816486 14.444142 8.407204 9.657603 48 H 7.094189 9.855714 12.297907 6.160091 8.243847 6 7 8 9 10 6 N 0.000000 7 N 5.182063 0.000000 8 N 7.003491 2.252463 0.000000 9 N 7.585116 10.843958 12.926691 0.000000 10 C 3.195498 2.957378 4.399957 10.311091 0.000000 11 C 2.477198 4.454116 5.823051 9.999832 1.553935 12 C 3.551125 2.418801 3.593529 10.372384 1.543426 13 C 4.629408 3.287734 4.145525 11.732634 1.526383 14 C 2.979939 5.374897 6.880682 10.004830 2.537984 15 C 1.293776 4.920810 6.447682 8.841113 2.524683 16 C 5.497847 4.073367 4.234248 12.849266 2.558763 17 C 5.429939 3.617297 4.528373 12.089494 2.539332 18 C 1.375049 6.042371 7.790048 6.845554 4.381222 19 C 6.820591 4.963086 4.697312 14.134695 3.846558 20 C 6.765199 4.584617 4.965748 13.435971 3.828497 21 C 6.057342 2.197255 1.319309 12.405617 3.518830 22 C 2.308226 6.444262 7.888458 7.756996 4.737745 23 C 7.341805 5.153015 5.025050 14.376208 4.311171 24 C 2.445704 6.797546 8.707157 5.379270 5.488887 25 C 6.487053 1.320570 1.351497 11.987561 4.057231 26 C 3.731025 7.953770 9.771688 4.820273 6.768766 27 C 2.814945 6.655191 8.749284 4.822725 5.552815 28 C 4.860645 8.835812 10.742436 3.501505 7.865211 29 C 4.195908 7.683104 9.818338 3.503669 6.842591 30 C 5.051392 8.718904 10.768320 2.586547 7.902132 31 C 6.444389 9.864124 11.938145 1.159123 9.219464 32 H 3.318430 4.921740 5.906350 10.901165 2.133889 33 H 2.982118 2.711860 4.198585 9.394447 2.148262 34 H 3.946780 3.294567 3.911692 10.975035 2.193777 35 H 2.718506 5.308744 7.078731 9.189118 2.805327 36 H 4.010200 5.448905 6.767383 10.944907 2.747630 37 H 3.226452 6.383030 7.831375 10.061660 3.485065 38 H 3.770850 2.025141 4.126007 9.654156 1.926795 39 H 5.185246 3.570341 4.906932 11.368733 2.702991 40 H 7.562608 5.762427 5.173380 14.985949 4.705450 41 H 7.497055 5.196917 5.610896 13.828178 4.698560 42 H 6.359536 3.221490 2.146649 12.968549 3.911452 43 H 3.347143 7.272791 8.611606 7.729550 5.745940 44 H 7.219769 2.096412 2.142845 12.229905 4.891647 45 H 4.091342 8.325305 9.979841 5.620881 7.054528 46 H 2.430498 5.936357 8.091173 5.641668 4.777653 47 H 5.824976 9.768914 11.608723 3.480144 8.839837 48 H 4.823231 7.852143 10.052304 3.484152 7.175028 11 12 13 14 15 11 C 0.000000 12 C 2.538352 0.000000 13 C 2.515058 2.525181 0.000000 14 C 1.526072 3.888233 3.061704 0.000000 15 C 1.499707 2.867372 3.844912 2.480523 0.000000 16 C 3.170348 3.063641 1.389584 3.859395 4.480117 17 C 3.531436 3.653280 1.392048 3.568429 4.867497 18 C 3.658477 4.375119 5.853733 4.257586 2.213455 19 C 4.438775 4.369004 2.442831 4.870251 5.811562 20 C 4.705709 4.808116 2.431219 4.632741 6.121254 21 C 4.791743 2.524179 3.428998 5.994673 5.367350 22 C 3.902508 4.461738 6.132235 4.768204 2.429774 23 C 5.048375 5.070073 2.784813 5.168160 6.493235 24 C 4.915086 5.506276 6.980686 5.286012 3.571942 25 C 5.581552 3.461989 4.001164 6.489760 6.151409 26 C 6.144777 6.627578 8.271645 6.568240 4.715644 27 C 5.181948 5.779477 6.985383 5.296550 4.101517 28 C 7.328694 7.760994 9.367216 7.626286 5.958072 29 C 6.539237 7.048124 8.248803 6.557961 5.483167 30 C 7.503130 7.949609 9.362285 7.626665 6.283859 31 C 8.874493 9.275539 10.657757 8.924640 7.692628 32 H 1.090923 2.809966 2.624833 2.155840 2.109968 33 H 2.844547 1.088706 3.443169 4.157688 2.615687 34 H 2.714490 1.085749 2.893716 4.194625 2.999469 35 H 2.150136 4.148501 3.529037 1.086871 2.711497 36 H 2.164120 4.222780 2.687611 1.088781 3.431184 37 H 2.158479 4.687266 3.999029 1.088526 2.728860 38 H 3.215694 2.421154 2.687180 3.747388 3.731678 39 H 3.704943 3.899601 2.123071 3.540844 4.878997 40 H 5.158473 5.039068 3.415610 5.666556 6.461844 41 H 5.579560 5.722706 3.413918 5.318432 6.970447 42 H 4.940681 2.860370 3.749482 6.230207 5.504384 43 H 4.934742 5.318742 7.125367 5.813866 3.486012 44 H 6.436712 4.441560 4.784455 7.210520 7.007540 45 H 6.333713 6.785986 8.540427 6.890024 4.844508 46 H 4.522303 5.196174 6.139425 4.518964 3.688707 47 H 8.268428 8.654585 10.349385 8.605772 6.853870 48 H 6.997723 7.494962 8.496356 6.871620 6.111303 16 17 18 19 20 16 C 0.000000 17 C 2.365523 0.000000 18 C 6.608851 6.739559 0.000000 19 C 1.380097 2.779791 7.963784 0.000000 20 C 2.748296 1.387907 8.076858 2.420076 0.000000 21 C 3.398862 4.188664 6.809246 4.129358 4.810805 22 C 6.622418 7.215857 1.368384 7.975217 8.487369 23 C 2.358262 2.380554 8.589775 1.383516 1.382215 24 C 7.872945 7.706109 1.466553 9.217920 9.075222 25 C 4.519854 4.152719 7.323631 5.117582 4.785169 26 C 9.083619 9.060624 2.503746 10.444619 10.427572 27 C 8.059902 7.473691 2.471991 9.351265 8.841689 28 C 10.270217 10.043929 3.768954 11.621863 11.421662 29 C 9.373459 8.633264 3.748258 10.646186 9.988446 30 C 10.405646 9.858119 4.259036 11.718965 11.228055 31 C 11.746450 11.070175 5.686439 13.043832 12.428208 32 H 2.761723 3.815672 4.307073 3.975348 4.780294 33 H 4.116324 4.455130 3.599340 5.439851 5.706112 34 H 2.947537 4.204012 4.618895 4.235585 5.206527 35 H 4.578483 3.790117 4.033166 5.597413 4.954319 36 H 3.411814 2.924373 5.315644 4.186974 3.782383 37 H 4.578760 4.559840 4.307058 5.531241 5.511118 38 H 3.955288 2.862331 4.877406 5.004134 4.170421 39 H 3.341427 1.079706 6.512652 3.859426 2.144395 40 H 2.146756 3.858576 8.627714 1.078833 3.401741 41 H 3.827744 2.159789 8.835720 3.390072 1.079581 42 H 3.334566 4.694401 7.037152 4.000522 5.208761 43 H 7.533867 8.247474 2.209169 8.877941 9.507054 44 H 5.389005 4.668621 8.064009 5.858229 5.183773 45 H 9.210137 9.455914 2.733808 10.576389 10.799423 46 H 7.293780 6.513672 2.654175 8.538472 7.868530 47 H 11.201381 11.072104 4.642940 12.562971 12.449463 48 H 9.708017 8.711784 4.613167 10.923309 10.030252 21 22 23 24 25 21 C 0.000000 22 C 6.779148 0.000000 23 C 4.762326 8.794073 0.000000 24 C 7.853822 2.533922 9.729032 0.000000 25 C 2.084476 7.646605 5.212383 8.080210 0.000000 26 C 8.897771 3.025818 11.030151 1.398317 9.198440 27 C 8.052586 3.762397 9.669364 1.398278 7.935411 28 C 9.965826 4.404765 12.121756 2.416795 10.061136 29 C 9.216639 4.942659 10.892941 2.416903 8.916644 30 C 10.115057 5.206450 12.064792 2.792725 9.937129 31 C 11.363208 6.610620 13.327650 4.220148 11.040562 32 H 4.769833 4.224879 4.818228 5.677283 5.910191 33 H 3.243243 3.770989 6.090845 4.614464 3.878545 34 H 2.644583 4.384252 5.191727 5.895770 4.125452 35 H 6.309493 4.834893 5.724172 4.811049 6.487469 36 H 5.976600 5.788523 4.313361 6.337227 6.422578 37 H 6.865415 4.695904 5.917024 5.337091 7.509156 38 H 3.744163 5.583360 5.056373 5.566472 3.225145 39 H 4.677633 7.180098 3.364911 7.308701 4.236643 40 H 4.576494 8.490843 2.155671 9.945714 5.810312 41 H 5.646072 9.351156 2.135743 9.735883 5.300061 42 H 1.077190 6.804364 4.888397 8.196756 3.140975 43 H 7.494595 1.076218 9.760455 2.939862 8.429392 44 H 3.124959 8.496142 5.740122 8.691593 1.076918 45 H 9.020163 2.730481 11.281074 2.155439 9.541440 46 H 7.445850 4.018277 8.759680 2.137847 7.222830 47 H 10.815806 5.066294 13.112713 3.397060 10.969811 48 H 9.564431 5.880114 11.037216 3.397244 9.044680 26 27 28 29 30 26 C 0.000000 27 C 2.408561 0.000000 28 C 1.381247 2.781831 0.000000 29 C 2.781195 1.382099 2.419615 0.000000 30 C 2.405226 2.405420 1.398538 1.397386 0.000000 31 C 3.709681 3.711177 2.447304 2.448233 1.427424 32 H 6.800618 6.111780 8.059804 7.485594 8.364301 33 H 5.685731 4.922152 6.781182 6.153023 6.987325 34 H 6.905822 6.383223 8.133562 7.693696 8.486131 35 H 6.151847 4.570429 7.076602 5.748634 6.908666 36 H 7.639207 6.264761 8.677784 7.490740 8.617537 37 H 6.507149 5.485516 7.583702 6.723569 7.682649 38 H 6.878762 5.230685 7.731830 6.304210 7.486021 39 H 8.691576 6.897950 9.566792 7.965146 9.248451 40 H 11.115482 10.185399 12.341456 11.507723 12.526442 41 H 11.112777 9.370696 12.032423 10.437664 11.729944 42 H 9.174690 8.553860 10.323295 9.774215 10.600952 43 H 2.919591 4.305269 4.252071 5.304920 5.287681 44 H 9.812825 8.404850 10.572931 9.275754 10.330502 45 H 1.080986 3.393203 2.126678 3.862100 3.379813 46 H 3.381764 1.079861 3.861570 2.143530 3.389438 47 H 2.141430 3.862147 1.080339 3.397220 2.150163 48 H 3.861617 2.142101 3.397369 1.080441 2.148998 31 32 33 34 35 31 C 0.000000 32 H 9.761000 0.000000 33 H 8.302217 3.327227 0.000000 34 H 9.853320 2.570050 1.773845 0.000000 35 H 8.144413 3.051577 4.219953 4.676487 0.000000 36 H 9.885858 2.508121 4.710526 4.521291 1.771481 37 H 8.981297 2.481779 4.887083 4.824446 1.768678 38 H 8.653859 4.021651 2.529580 3.476731 3.440870 39 H 10.392183 4.258790 4.487128 4.652668 3.442144 40 H 13.877879 4.515241 6.118009 4.702290 6.483925 41 H 12.865618 5.747359 6.555302 6.209218 5.498528 42 H 11.896087 4.685988 3.637803 2.543476 6.700868 43 H 6.621835 5.159786 4.588562 5.145036 5.892940 44 H 11.344807 6.844639 4.764728 5.173321 7.097632 45 H 4.571920 6.838064 5.875115 6.898130 6.631429 46 H 4.588752 5.533612 4.451585 5.903843 3.694993 47 H 2.665187 8.939990 7.659983 8.960251 8.099773 48 H 2.666866 8.006761 6.652593 8.241977 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.768484 0.000000 38 H 3.922930 4.785047 0.000000 39 H 3.026866 4.585981 2.403089 0.000000 40 H 5.016548 6.206706 5.973848 4.938176 0.000000 41 H 4.423194 6.189618 4.728502 2.497284 4.284076 42 H 6.212423 6.990150 4.554988 5.339706 4.211969 43 H 6.831553 5.670099 6.558060 8.231973 9.327230 44 H 7.098585 8.263739 3.743817 4.597164 6.579212 45 H 7.970499 6.744097 7.389868 9.198381 11.159902 46 H 5.412813 4.846599 4.344193 5.883390 9.423017 47 H 9.670355 8.506864 8.751406 10.620647 13.245983 48 H 7.714814 7.111945 6.407905 7.939271 11.841071 41 42 43 44 45 41 H 0.000000 42 H 6.129745 0.000000 43 H 10.389820 7.450650 0.000000 44 H 5.500361 4.153185 9.282337 0.000000 45 H 11.556973 9.176198 2.263368 10.233921 0.000000 46 H 8.351854 8.008823 4.767321 7.664633 4.279722 47 H 13.081476 11.128006 4.704969 11.489664 2.451753 48 H 10.373925 10.209892 6.321764 9.291971 4.942498 46 47 48 46 H 0.000000 47 H 4.941903 0.000000 48 H 2.478066 4.287612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891868 0.0624621 0.0605152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.5329876851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.4931512677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000127 -0.000581 -0.000256 Rot= 1.000000 0.000116 -0.000012 0.000006 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 4.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2937 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3649 236. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55054919 A.U. after 8 cycles NFock= 8 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 0.000026419 -0.000012468 0.000037217 2 9 0.000006449 -0.000023919 -0.000000078 3 9 -0.000005887 -0.000000825 -0.000006234 4 8 -0.000010772 0.000002444 0.000018723 5 7 -0.000018332 -0.000003657 -0.000005554 6 7 -0.000024136 0.000003014 -0.000015951 7 7 -0.000011369 -0.000037173 0.000006989 8 7 -0.000033084 0.000027298 0.000021926 9 7 0.000016797 0.000028284 -0.000003733 10 6 -0.000006553 0.000030514 0.000005345 11 6 -0.000003188 -0.000024007 -0.000006713 12 6 0.000023916 0.000004611 -0.000003356 13 6 0.000002537 -0.000003458 0.000044031 14 6 0.000004526 0.000014734 0.000014805 15 6 0.000001675 0.000006542 -0.000045607 16 6 0.000026414 0.000006152 -0.000038335 17 6 -0.000020286 -0.000005603 -0.000024375 18 6 0.000032738 0.000002387 0.000009038 19 6 -0.000025571 -0.000004190 -0.000021381 20 6 0.000027499 0.000014037 -0.000009951 21 6 0.000017667 0.000012388 0.000002842 22 6 -0.000021972 -0.000002295 -0.000017159 23 6 0.000001969 -0.000009700 0.000040756 24 6 -0.000023861 0.000002584 -0.000007169 25 6 0.000029648 -0.000003026 -0.000006495 26 6 -0.000013759 -0.000002658 0.000013500 27 6 0.000002768 -0.000017975 0.000026392 28 6 0.000032685 0.000010030 -0.000010035 29 6 0.000001324 0.000015090 -0.000025298 30 6 -0.000004575 0.000013869 0.000017404 31 6 -0.000018778 -0.000036258 0.000007393 32 1 -0.000019065 0.000013139 -0.000002066 33 1 -0.000007565 0.000002546 0.000005822 34 1 0.000010354 -0.000002429 0.000006230 35 1 0.000004516 0.000000030 -0.000010433 36 1 0.000004225 0.000001323 -0.000002241 37 1 0.000004763 -0.000000227 -0.000005027 38 1 -0.000007655 -0.000007140 -0.000000158 39 1 0.000000302 0.000005484 -0.000002360 40 1 0.000002525 -0.000002164 0.000000971 41 1 0.000004367 0.000000051 -0.000001183 42 1 0.000002339 -0.000022556 -0.000013106 43 1 -0.000005488 -0.000011169 0.000000770 44 1 -0.000003904 0.000000770 0.000009277 45 1 0.000003205 0.000006516 -0.000008559 46 1 0.000002398 0.000005825 -0.000003996 47 1 -0.000006424 0.000000555 -0.000000617 48 1 -0.000001803 0.000002681 0.000007738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045607 RMS 0.000015751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032130 RMS 0.000010034 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= -7.87D-07 DEPred=-9.10D-07 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.30D-02 DXMaxT set to 8.23D-02 ITU= 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00211 0.00377 0.00447 0.00665 0.00811 Eigenvalues --- 0.01054 0.01137 0.01316 0.01570 0.01706 Eigenvalues --- 0.01742 0.01820 0.01845 0.01925 0.02034 Eigenvalues --- 0.02113 0.02121 0.02182 0.02188 0.02191 Eigenvalues --- 0.02223 0.02225 0.02228 0.02236 0.02256 Eigenvalues --- 0.02261 0.02285 0.02288 0.02314 0.02317 Eigenvalues --- 0.02331 0.02418 0.02522 0.02538 0.02600 Eigenvalues --- 0.02771 0.03035 0.03997 0.04790 0.04921 Eigenvalues --- 0.05136 0.05470 0.05660 0.05697 0.05769 Eigenvalues --- 0.05959 0.06536 0.07926 0.09277 0.12682 Eigenvalues --- 0.15494 0.15863 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16011 0.16077 0.16438 0.16808 Eigenvalues --- 0.17391 0.18398 0.18995 0.22013 0.22413 Eigenvalues --- 0.22595 0.22821 0.23064 0.23632 0.23971 Eigenvalues --- 0.24109 0.24560 0.24874 0.24935 0.24999 Eigenvalues --- 0.25000 0.25138 0.25219 0.25290 0.26567 Eigenvalues --- 0.27377 0.27862 0.28946 0.29327 0.30138 Eigenvalues --- 0.30750 0.32102 0.32851 0.33737 0.34867 Eigenvalues --- 0.34946 0.34976 0.35016 0.35242 0.35533 Eigenvalues --- 0.35840 0.35933 0.35950 0.35985 0.36034 Eigenvalues --- 0.36075 0.36146 0.36270 0.36358 0.36471 Eigenvalues --- 0.36519 0.40248 0.41349 0.42140 0.42889 Eigenvalues --- 0.43503 0.44173 0.45551 0.46085 0.46625 Eigenvalues --- 0.47285 0.47554 0.48012 0.48181 0.48259 Eigenvalues --- 0.48636 0.48860 0.49469 0.49747 0.52759 Eigenvalues --- 0.53517 0.53820 0.55693 0.57154 0.60478 Eigenvalues --- 0.62877 0.65839 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.37813233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06160 0.51905 -0.48378 -0.45711 0.36059 RFO-DIIS coefs: 0.17456 -0.11948 -0.17085 0.08760 0.02782 Iteration 1 RMS(Cart)= 0.00231811 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29749 0.00003 0.00015 0.00004 0.00019 3.29769 R2 3.23506 -0.00002 0.00007 -0.00011 -0.00003 3.23503 R3 2.55763 0.00001 0.00004 -0.00002 0.00002 2.55765 R4 2.52941 0.00001 -0.00012 0.00007 -0.00005 2.52936 R5 2.65430 -0.00002 -0.00003 -0.00008 -0.00011 2.65418 R6 1.83602 -0.00001 0.00002 -0.00001 0.00001 1.83603 R7 2.55095 -0.00002 0.00006 -0.00009 -0.00003 2.55092 R8 2.72909 -0.00000 -0.00006 0.00006 0.00001 2.72910 R9 2.53242 -0.00001 0.00007 -0.00005 0.00002 2.53244 R10 2.44488 -0.00000 -0.00009 0.00004 -0.00005 2.44484 R11 2.59847 0.00002 0.00002 0.00003 0.00005 2.59852 R12 2.49552 -0.00000 -0.00002 0.00002 -0.00001 2.49551 R13 2.49313 0.00002 -0.00006 0.00005 -0.00000 2.49313 R14 2.55396 0.00002 -0.00002 0.00004 0.00002 2.55398 R15 2.19043 0.00002 -0.00001 0.00002 0.00001 2.19044 R16 2.93651 -0.00000 0.00020 -0.00011 0.00009 2.93660 R17 2.91665 -0.00000 -0.00003 0.00001 -0.00002 2.91664 R18 2.88445 -0.00001 0.00006 -0.00007 -0.00001 2.88443 R19 2.88386 -0.00001 0.00008 -0.00009 -0.00002 2.88384 R20 2.83404 -0.00001 0.00003 -0.00006 -0.00003 2.83401 R21 2.06155 0.00001 0.00001 -0.00005 -0.00003 2.06151 R22 2.05736 -0.00001 0.00002 -0.00002 -0.00000 2.05735 R23 2.05177 0.00000 0.00000 0.00001 0.00002 2.05179 R24 2.62593 -0.00003 -0.00004 -0.00002 -0.00006 2.62588 R25 2.63059 0.00002 0.00005 0.00001 0.00006 2.63064 R26 2.05389 0.00001 -0.00003 0.00003 0.00001 2.05390 R27 2.05750 -0.00000 -0.00002 -0.00000 -0.00002 2.05748 R28 2.05702 0.00000 -0.00001 0.00001 -0.00000 2.05701 R29 2.60800 0.00001 -0.00003 0.00004 0.00001 2.60802 R30 2.62276 -0.00002 -0.00002 -0.00003 -0.00005 2.62271 R31 2.04035 0.00000 -0.00001 0.00001 0.00000 2.04035 R32 2.58587 -0.00000 -0.00003 0.00001 -0.00002 2.58585 R33 2.77138 -0.00001 0.00004 -0.00005 -0.00001 2.77137 R34 2.61447 -0.00002 0.00006 -0.00007 -0.00001 2.61446 R35 2.03870 0.00000 0.00001 -0.00000 0.00001 2.03871 R36 2.61201 0.00002 0.00002 0.00003 0.00005 2.61206 R37 2.04011 -0.00000 0.00002 -0.00001 0.00001 2.04012 R38 2.03559 -0.00001 0.00001 -0.00002 -0.00001 2.03558 R39 2.03376 -0.00000 0.00001 -0.00001 -0.00000 2.03376 R40 2.64244 0.00001 -0.00001 0.00003 0.00002 2.64245 R41 2.64236 -0.00001 0.00008 -0.00007 0.00001 2.64238 R42 2.03508 -0.00000 0.00001 -0.00002 -0.00000 2.03508 R43 2.61018 0.00002 -0.00004 0.00005 0.00001 2.61019 R44 2.04277 -0.00001 0.00002 -0.00004 -0.00002 2.04275 R45 2.61179 0.00001 -0.00005 0.00004 -0.00001 2.61178 R46 2.04064 0.00000 -0.00002 0.00001 -0.00002 2.04063 R47 2.64285 -0.00001 0.00004 -0.00004 0.00000 2.64286 R48 2.04154 -0.00001 0.00002 -0.00002 -0.00001 2.04154 R49 2.64068 0.00001 -0.00000 0.00002 0.00001 2.64069 R50 2.04174 -0.00001 0.00003 -0.00003 -0.00001 2.04173 R51 2.69744 -0.00001 -0.00002 -0.00001 -0.00003 2.69741 A1 1.55879 -0.00001 0.00000 -0.00004 -0.00004 1.55874 A2 1.86662 -0.00001 0.00017 -0.00014 0.00003 1.86666 A3 2.09239 -0.00003 -0.00004 -0.00000 -0.00004 2.09235 A4 1.91175 0.00000 -0.00004 -0.00001 -0.00005 1.91170 A5 2.26959 0.00003 0.00013 0.00004 0.00017 2.26976 A6 1.95535 -0.00001 0.00011 -0.00009 0.00002 1.95537 A7 1.78925 0.00000 0.00014 -0.00008 0.00006 1.78931 A8 1.79071 -0.00003 0.00023 -0.00024 -0.00001 1.79070 A9 1.87181 0.00002 0.00011 -0.00021 -0.00010 1.87171 A10 1.89735 -0.00002 0.00011 -0.00002 0.00010 1.89745 A11 1.93018 -0.00000 0.00020 -0.00013 0.00007 1.93024 A12 1.92114 0.00001 -0.00009 0.00022 0.00014 1.92128 A13 1.91056 -0.00003 -0.00008 0.00004 -0.00005 1.91052 A14 1.93186 0.00003 -0.00024 0.00009 -0.00015 1.93171 A15 1.93688 0.00001 0.00001 -0.00006 -0.00005 1.93683 A16 1.94649 0.00001 -0.00001 0.00002 0.00001 1.94650 A17 1.85438 -0.00002 0.00004 -0.00005 -0.00001 1.85438 A18 1.92206 -0.00002 0.00003 -0.00014 -0.00011 1.92195 A19 1.91661 0.00001 -0.00003 0.00010 0.00006 1.91667 A20 1.88547 0.00001 -0.00004 0.00015 0.00011 1.88557 A21 1.92956 -0.00002 -0.00002 -0.00001 -0.00003 1.92953 A22 1.90293 -0.00000 0.00002 -0.00008 -0.00006 1.90287 A23 1.88146 0.00002 0.00000 0.00003 0.00003 1.88149 A24 1.88780 0.00001 0.00005 0.00008 0.00013 1.88793 A25 1.95352 0.00001 -0.00009 0.00004 -0.00005 1.95348 A26 1.90810 -0.00001 0.00004 -0.00007 -0.00003 1.90807 A27 2.14005 0.00001 -0.00002 0.00003 0.00000 2.14005 A28 2.10962 -0.00001 0.00002 -0.00002 0.00000 2.10962 A29 2.03352 -0.00000 0.00000 -0.00001 -0.00001 2.03351 A30 1.91292 0.00001 -0.00006 0.00011 0.00005 1.91297 A31 1.93029 -0.00000 0.00002 -0.00004 -0.00002 1.93027 A32 1.92273 -0.00000 -0.00002 -0.00001 -0.00003 1.92270 A33 1.90280 -0.00000 0.00007 -0.00004 0.00002 1.90282 A34 1.89870 -0.00000 -0.00001 -0.00003 -0.00004 1.89866 A35 1.89595 0.00000 0.00000 0.00001 0.00001 1.89596 A36 1.98657 0.00000 -0.00008 0.00007 -0.00002 1.98655 A37 2.11877 -0.00000 0.00009 -0.00007 0.00003 2.11879 A38 2.17781 -0.00000 -0.00001 0.00000 -0.00001 2.17780 A39 2.07513 -0.00001 -0.00000 0.00001 0.00001 2.07514 A40 2.04790 -0.00000 0.00002 -0.00004 -0.00002 2.04788 A41 2.16013 0.00001 -0.00002 0.00003 0.00001 2.16015 A42 2.12903 -0.00000 0.00001 -0.00001 -0.00001 2.12902 A43 2.05672 0.00000 -0.00011 0.00008 -0.00002 2.05669 A44 2.09742 -0.00000 0.00010 -0.00007 0.00003 2.09745 A45 1.99960 -0.00000 -0.00003 0.00001 -0.00003 1.99957 A46 2.07259 0.00000 -0.00000 0.00003 0.00003 2.07262 A47 2.21098 -0.00000 0.00003 -0.00004 -0.00000 2.21098 A48 2.04466 -0.00001 0.00006 -0.00005 0.00001 2.04467 A49 2.11433 -0.00000 -0.00000 -0.00001 -0.00001 2.11432 A50 2.12418 0.00001 -0.00006 0.00006 -0.00000 2.12418 A51 2.06806 0.00000 0.00002 -0.00000 0.00002 2.06808 A52 2.12337 -0.00000 0.00004 -0.00005 -0.00001 2.12336 A53 2.09176 0.00000 -0.00007 0.00005 -0.00001 2.09174 A54 1.92736 0.00001 -0.00012 0.00016 0.00003 1.92739 A55 2.14072 -0.00002 0.00014 -0.00017 -0.00004 2.14068 A56 2.21509 0.00001 -0.00002 0.00002 0.00000 2.21510 A57 1.92445 0.00002 0.00000 0.00006 0.00007 1.92452 A58 2.10894 -0.00002 0.00004 -0.00010 -0.00007 2.10888 A59 2.24979 -0.00000 -0.00004 0.00004 0.00000 2.24979 A60 2.06787 0.00000 0.00003 -0.00000 0.00003 2.06790 A61 2.08435 -0.00000 0.00004 -0.00003 0.00001 2.08436 A62 2.13096 -0.00000 -0.00007 0.00004 -0.00003 2.13093 A63 2.12622 0.00000 -0.00000 0.00000 -0.00000 2.12622 A64 2.08153 0.00000 -0.00001 0.00003 0.00002 2.08155 A65 2.07544 -0.00001 0.00001 -0.00003 -0.00002 2.07542 A66 2.00546 0.00000 -0.00021 0.00017 -0.00003 2.00543 A67 2.12270 0.00000 0.00007 -0.00005 0.00002 2.12272 A68 2.15501 -0.00001 0.00013 -0.00012 0.00001 2.15502 A69 2.10830 0.00000 -0.00001 0.00003 0.00001 2.10832 A70 2.09842 0.00000 0.00001 0.00001 0.00002 2.09845 A71 2.07642 -0.00001 0.00000 -0.00004 -0.00003 2.07639 A72 2.10743 0.00001 -0.00003 0.00005 0.00002 2.10746 A73 2.07129 0.00000 -0.00003 0.00003 0.00001 2.07129 A74 2.10446 -0.00001 0.00005 -0.00008 -0.00003 2.10443 A75 2.09130 -0.00001 0.00002 -0.00003 -0.00001 2.09128 A76 2.10158 0.00000 0.00001 -0.00001 -0.00000 2.10158 A77 2.09030 0.00001 -0.00003 0.00005 0.00002 2.09031 A78 2.09196 -0.00001 0.00003 -0.00004 -0.00002 2.09194 A79 2.10128 0.00000 0.00001 -0.00000 0.00000 2.10128 A80 2.08995 0.00000 -0.00003 0.00005 0.00001 2.08996 A81 2.09193 0.00001 -0.00002 0.00004 0.00002 2.09195 A82 2.09426 -0.00001 -0.00001 -0.00002 -0.00003 2.09424 A83 2.09699 -0.00000 0.00003 -0.00002 0.00001 2.09700 A84 3.14082 0.00000 0.00036 -0.00025 0.00011 3.14094 A85 3.14212 -0.00003 -0.00010 -0.00082 -0.00093 3.14119 D1 0.00536 0.00000 0.00018 -0.00008 0.00010 0.00545 D2 -3.12703 0.00000 0.00004 -0.00009 -0.00006 -3.12709 D3 -0.00508 -0.00000 -0.00013 0.00004 -0.00009 -0.00517 D4 3.13395 0.00000 0.00011 0.00017 0.00027 3.13422 D5 -2.87106 -0.00002 0.00044 -0.00036 0.00008 -2.87099 D6 -0.79439 -0.00001 0.00046 -0.00022 0.00024 -0.79416 D7 1.32992 0.00001 0.00035 -0.00020 0.00016 1.33007 D8 3.02435 0.00002 0.00044 0.00013 0.00057 3.02492 D9 0.01570 0.00001 0.00013 -0.00012 0.00001 0.01571 D10 -1.01637 0.00001 0.00052 -0.00010 0.00042 -1.01595 D11 1.05679 -0.00000 0.00058 -0.00006 0.00052 1.05731 D12 3.12643 -0.00000 0.00064 -0.00017 0.00047 3.12690 D13 1.96134 0.00001 0.00088 0.00019 0.00107 1.96241 D14 -2.24869 0.00000 0.00095 0.00023 0.00118 -2.24752 D15 -0.17905 0.00000 0.00101 0.00012 0.00113 -0.17793 D16 -0.02227 -0.00001 -0.00016 0.00019 0.00003 -0.02224 D17 3.12409 -0.00001 0.00041 -0.00034 0.00007 3.12416 D18 -3.01319 -0.00001 -0.00049 -0.00008 -0.00057 -3.01376 D19 0.13317 -0.00001 0.00008 -0.00061 -0.00053 0.13264 D20 -0.00401 -0.00000 -0.00017 0.00010 -0.00007 -0.00408 D21 3.12802 0.00000 -0.00002 0.00011 0.00009 3.12811 D22 -0.00006 -0.00000 0.00007 -0.00007 -0.00000 -0.00006 D23 -3.13583 -0.00000 -0.00004 -0.00015 -0.00019 -3.13602 D24 -0.00456 -0.00001 -0.00006 0.00001 -0.00006 -0.00462 D25 3.13131 -0.00000 -0.00001 0.00005 0.00004 3.13135 D26 0.01797 0.00000 0.00011 -0.00017 -0.00006 0.01791 D27 -3.12864 0.00001 -0.00049 0.00038 -0.00011 -3.12874 D28 -0.00820 0.00000 -0.00003 0.00010 0.00007 -0.00813 D29 3.13923 -0.00000 -0.00008 0.00006 -0.00002 3.13921 D30 -0.90728 0.00001 -0.00013 0.00017 0.00005 -0.90724 D31 1.24270 -0.00001 -0.00009 -0.00003 -0.00012 1.24257 D32 -2.99000 0.00000 -0.00012 0.00012 0.00000 -2.99000 D33 -2.96856 0.00002 -0.00028 0.00019 -0.00009 -2.96865 D34 -0.81858 0.00000 -0.00024 -0.00002 -0.00026 -0.81883 D35 1.23191 0.00001 -0.00027 0.00014 -0.00013 1.23178 D36 1.18748 -0.00001 0.00013 -0.00009 0.00004 1.18752 D37 -2.94573 -0.00002 0.00017 -0.00029 -0.00013 -2.94585 D38 -0.89524 -0.00001 0.00014 -0.00014 0.00000 -0.89524 D39 1.28880 -0.00002 -0.00052 -0.00001 -0.00053 1.28827 D40 -0.79352 -0.00000 -0.00056 0.00004 -0.00052 -0.79404 D41 -2.89664 -0.00000 -0.00059 0.00005 -0.00054 -2.89718 D42 -2.94894 -0.00000 -0.00036 -0.00015 -0.00051 -2.94944 D43 1.25193 0.00001 -0.00041 -0.00010 -0.00050 1.25143 D44 -0.85119 0.00001 -0.00044 -0.00009 -0.00052 -0.85171 D45 -0.83448 -0.00002 -0.00068 0.00011 -0.00057 -0.83506 D46 -2.91681 -0.00000 -0.00072 0.00016 -0.00057 -2.91737 D47 1.26326 -0.00000 -0.00075 0.00016 -0.00059 1.26267 D48 -3.03232 -0.00002 -0.00144 -0.00002 -0.00145 -3.03377 D49 0.11131 -0.00001 -0.00140 -0.00008 -0.00148 0.10984 D50 1.19222 -0.00002 -0.00164 0.00030 -0.00134 1.19088 D51 -1.94733 -0.00001 -0.00161 0.00024 -0.00137 -1.94870 D52 -0.92848 -0.00002 -0.00132 -0.00006 -0.00139 -0.92986 D53 2.21516 -0.00002 -0.00129 -0.00012 -0.00141 2.21375 D54 1.12865 0.00000 0.00024 -0.00027 -0.00003 1.12861 D55 -0.96975 0.00000 0.00018 -0.00026 -0.00008 -0.96983 D56 -3.06595 0.00000 0.00018 -0.00024 -0.00006 -3.06600 D57 -1.03533 0.00000 0.00023 -0.00016 0.00007 -1.03526 D58 -3.13373 -0.00000 0.00017 -0.00015 0.00002 -3.13370 D59 1.05326 -0.00000 0.00017 -0.00012 0.00004 1.05330 D60 -3.10953 -0.00000 0.00028 -0.00031 -0.00003 -3.10956 D61 1.07526 -0.00001 0.00022 -0.00030 -0.00008 1.07518 D62 -1.02093 -0.00001 0.00022 -0.00028 -0.00006 -1.02100 D63 1.85505 -0.00000 -0.00173 0.00040 -0.00133 1.85372 D64 -1.27629 -0.00001 -0.00189 0.00038 -0.00151 -1.27780 D65 -2.26973 0.00000 -0.00171 0.00024 -0.00147 -2.27120 D66 0.88211 0.00000 -0.00186 0.00022 -0.00164 0.88047 D67 -0.17658 0.00001 -0.00176 0.00036 -0.00139 -0.17797 D68 2.97527 0.00000 -0.00191 0.00035 -0.00156 2.97370 D69 0.00682 -0.00001 -0.00027 0.00012 -0.00015 0.00667 D70 3.14039 0.00000 -0.00005 -0.00003 -0.00008 3.14031 D71 -3.13673 -0.00002 -0.00030 0.00018 -0.00013 -3.13686 D72 -0.00316 -0.00000 -0.00008 0.00003 -0.00005 -0.00321 D73 3.14072 -0.00000 0.00003 0.00005 0.00008 3.14080 D74 0.00606 -0.00000 -0.00008 0.00016 0.00008 0.00614 D75 0.00105 0.00001 0.00006 -0.00000 0.00006 0.00110 D76 -3.13361 0.00000 -0.00005 0.00010 0.00005 -3.13355 D77 3.13649 0.00001 0.00025 -0.00016 0.00009 3.13658 D78 -0.00179 0.00001 0.00021 -0.00014 0.00007 -0.00172 D79 0.00281 0.00000 0.00004 -0.00002 0.00002 0.00282 D80 -3.13548 -0.00000 -0.00001 0.00001 0.00000 -3.13548 D81 0.00124 -0.00000 0.00000 -0.00002 -0.00002 0.00121 D82 -3.14105 -0.00000 -0.00008 0.00011 0.00003 -3.14102 D83 3.13573 0.00000 0.00011 -0.00013 -0.00002 3.13571 D84 -0.00656 0.00000 0.00003 0.00001 0.00003 -0.00652 D85 0.00408 0.00000 0.00007 0.00001 0.00008 0.00415 D86 -3.13468 -0.00000 -0.00019 -0.00013 -0.00033 -3.13501 D87 3.13930 0.00000 0.00018 0.00010 0.00029 3.13959 D88 0.00054 -0.00000 -0.00008 -0.00004 -0.00012 0.00043 D89 -3.02677 -0.00001 -0.00091 -0.00070 -0.00161 -3.02838 D90 0.11518 -0.00001 -0.00084 -0.00089 -0.00172 0.11346 D91 0.12143 -0.00001 -0.00103 -0.00080 -0.00183 0.11960 D92 -3.01980 -0.00001 -0.00096 -0.00098 -0.00194 -3.02174 D93 3.14141 -0.00000 0.00002 -0.00002 -0.00000 3.14141 D94 -0.00029 0.00000 0.00003 -0.00001 0.00002 -0.00027 D95 -0.00351 0.00000 0.00007 -0.00005 0.00002 -0.00350 D96 3.13797 0.00000 0.00008 -0.00004 0.00004 3.13801 D97 3.13984 0.00000 -0.00004 0.00004 0.00000 3.13984 D98 -0.00164 -0.00000 -0.00005 0.00003 -0.00002 -0.00166 D99 -0.00107 -0.00000 0.00004 -0.00009 -0.00005 -0.00112 D100 3.14064 -0.00000 0.00003 -0.00010 -0.00007 3.14057 D101 -3.13700 -0.00000 -0.00001 -0.00018 -0.00019 -3.13719 D102 0.01382 -0.00000 -0.00008 -0.00022 -0.00030 0.01352 D103 0.00423 -0.00000 -0.00008 0.00000 -0.00008 0.00415 D104 -3.12813 -0.00000 -0.00015 -0.00004 -0.00019 -3.12832 D105 3.13800 0.00000 0.00000 0.00017 0.00018 3.13817 D106 -0.00137 0.00000 0.00002 0.00014 0.00015 -0.00122 D107 -0.00324 0.00000 0.00007 -0.00000 0.00007 -0.00318 D108 3.14057 0.00000 0.00009 -0.00004 0.00005 3.14062 D109 -0.00246 -0.00000 0.00004 -0.00002 0.00002 -0.00244 D110 -3.13956 0.00000 -0.00001 0.00001 -0.00001 -3.13957 D111 3.13002 0.00000 0.00011 0.00002 0.00013 3.13014 D112 -0.00708 0.00000 0.00006 0.00005 0.00010 -0.00698 D113 0.00051 0.00000 -0.00002 0.00002 0.00000 0.00051 D114 -3.13999 -0.00000 -0.00001 -0.00005 -0.00006 -3.14006 D115 3.13984 0.00000 -0.00004 0.00006 0.00002 3.13986 D116 -0.00066 -0.00000 -0.00003 -0.00001 -0.00004 -0.00071 D117 -0.00034 0.00000 0.00001 0.00004 0.00005 -0.00028 D118 -3.13995 0.00000 -0.00001 0.00008 0.00007 -3.13988 D119 3.13679 0.00000 0.00006 0.00001 0.00008 3.13687 D120 -0.00282 0.00000 0.00004 0.00006 0.00009 -0.00273 D121 0.00131 -0.00000 -0.00002 -0.00004 -0.00006 0.00125 D122 3.14091 -0.00000 0.00001 -0.00008 -0.00008 3.14084 D123 -3.14137 0.00000 -0.00003 0.00003 -0.00000 -3.14137 D124 -0.00176 -0.00000 -0.00000 -0.00001 -0.00002 -0.00177 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.013208 0.000006 NO RMS Displacement 0.002318 0.000004 NO Predicted change in Energy=-2.113039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735212 -1.589372 2.606389 2 9 0 -3.552982 -0.920205 1.744015 3 9 0 -6.929788 -0.949048 -1.486956 4 8 0 -0.781685 0.293316 -1.226464 5 7 0 -2.160850 1.986214 0.794139 6 7 0 1.557180 -1.053362 0.244239 7 7 0 -1.949491 2.721523 -0.317996 8 7 0 -3.767511 3.465871 0.783939 9 7 0 8.634658 0.818934 -1.740254 10 6 0 -1.499591 -0.194584 -0.122255 11 6 0 -0.867760 -1.558562 0.271716 12 6 0 -1.360854 0.809596 1.041580 13 6 0 -2.967992 -0.400019 -0.484771 14 6 0 -0.772799 -2.485862 -0.936574 15 6 0 0.485795 -1.379314 0.892067 16 6 0 -3.928583 -0.755691 0.454176 17 6 0 -3.409667 -0.238303 -1.794980 18 6 0 2.648487 -0.944297 1.073690 19 6 0 -5.261950 -0.946021 0.153196 20 6 0 -4.738881 -0.420159 -2.150414 21 6 0 -3.254608 2.433772 1.426024 22 6 0 2.387911 -1.197398 2.392965 23 6 0 -5.642806 -0.770919 -1.165283 24 6 0 3.942518 -0.573234 0.491837 25 6 0 -2.937924 3.596191 -0.275012 26 6 0 5.118439 -0.573448 1.248491 27 6 0 4.006254 -0.208239 -0.856465 28 6 0 6.325239 -0.215153 0.680051 29 6 0 5.208864 0.150852 -1.435224 30 6 0 6.377393 0.150250 -0.668902 31 6 0 7.622928 0.519138 -1.260557 32 1 0 -1.528076 -1.995417 1.022193 33 1 0 -0.314488 1.100985 1.115660 34 1 0 -1.682548 0.382152 1.986395 35 1 0 -0.089023 -2.062991 -1.667961 36 1 0 -1.750472 -2.615120 -1.397949 37 1 0 -0.400253 -3.462210 -0.631875 38 1 0 -1.003608 1.235066 -1.314958 39 1 0 -2.679610 0.030613 -2.543623 40 1 0 -5.973379 -1.216668 0.917728 41 1 0 -5.075621 -0.293869 -3.168333 42 1 0 -3.625967 1.986274 2.332755 43 1 0 3.061800 -1.173220 3.231734 44 1 0 -3.055658 4.352860 -1.032202 45 1 0 5.095758 -0.863762 2.289504 46 1 0 3.096007 -0.210285 -1.437437 47 1 0 7.230277 -0.219317 1.269975 48 1 0 5.251304 0.433259 -2.477236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424938 0.000000 3 F 8.713077 4.673631 0.000000 4 O 4.531694 4.239866 6.277779 0.000000 5 N 4.945325 3.359698 6.046647 2.975036 0.000000 6 N 2.557869 5.327364 8.662363 3.073564 4.833752 7 N 5.860330 4.481658 6.296263 2.843462 1.349887 8 N 7.010800 4.495046 5.886296 4.798123 2.184227 9 N 9.332443 12.794659 15.666586 9.444986 11.150277 10 C 3.792792 2.868083 5.649661 1.404534 2.456201 11 C 2.832166 3.128190 6.341342 2.383570 3.809258 12 C 3.549249 2.879418 6.363910 2.397084 1.444178 13 C 4.968254 2.362264 4.123304 2.410553 2.825101 14 C 3.953527 4.167283 6.369712 2.794270 4.992145 15 C 1.745060 4.153109 7.799727 2.982008 4.282651 16 C 5.203654 1.353449 3.579472 3.718593 3.280015 17 C 6.194954 3.606940 3.604343 2.740825 3.634771 18 C 2.534938 6.237638 9.914650 4.311435 5.638774 19 C 6.511375 2.334940 2.339186 4.848938 4.315743 20 C 7.345742 4.101582 2.349463 4.125789 4.594265 21 C 5.787712 3.382205 5.782376 4.211009 1.340109 22 C 1.711902 5.982656 10.096285 5.036748 5.777789 23 C 7.454830 3.585201 1.338479 4.976630 4.854394 24 C 3.973749 7.607290 11.057301 5.101133 6.625199 25 C 6.977425 4.985238 6.169521 4.057538 2.083016 26 C 4.699859 8.692486 12.360563 6.456635 7.729576 27 C 4.959698 8.025673 10.979223 4.828334 6.750799 28 C 6.070228 9.960339 13.451032 7.375751 8.767709 29 C 6.275076 9.382146 12.188492 5.995878 7.915257 30 C 6.751891 10.275231 13.377546 7.182182 8.855103 31 C 8.175557 11.661909 14.628342 8.407715 10.104276 32 H 2.792314 2.403612 6.047248 3.294216 4.038044 33 H 3.249948 3.868834 7.398543 2.521141 2.072693 34 H 3.180701 2.292031 6.431936 3.337950 2.055058 35 H 4.378783 4.994652 6.933232 2.495372 5.172085 36 H 4.823433 3.999214 5.441418 3.070335 5.113309 37 H 3.909367 4.695353 7.048545 3.821387 5.900724 38 H 5.135943 4.527893 6.318192 0.971584 2.520262 39 H 6.388113 4.477798 4.487795 2.325090 3.903094 40 H 6.927891 2.574677 2.601700 5.816468 4.980874 41 H 8.294065 5.180916 2.587320 4.749056 5.421794 42 H 5.646238 2.966406 5.841364 4.860462 2.124596 43 H 2.444842 6.784737 11.052064 6.066188 6.572668 44 H 7.932223 5.979961 6.582243 4.657101 3.120452 45 H 4.431850 8.666109 12.604868 6.945876 7.938314 46 H 4.881370 7.405044 10.053099 3.915944 6.118748 47 H 6.771184 10.816406 14.444398 8.407528 9.658367 48 H 7.094320 9.857295 12.299205 6.162870 8.249459 6 7 8 9 10 6 N 0.000000 7 N 5.182914 0.000000 8 N 7.004789 2.252446 0.000000 9 N 7.585143 10.847436 12.930260 0.000000 10 C 3.196195 2.957094 4.400407 10.312524 0.000000 11 C 2.477159 4.453878 5.823732 9.999823 1.553982 12 C 3.552645 2.418761 3.593629 10.375401 1.543418 13 C 4.629848 3.287732 4.146560 11.733864 1.526376 14 C 2.979124 5.374393 6.881249 10.003391 2.537971 15 C 1.293751 4.920542 6.448110 8.841119 2.524716 16 C 5.497842 4.074810 4.237485 12.850291 2.558733 17 C 5.430682 3.615822 4.527669 12.090762 2.539353 18 C 1.375077 6.042883 7.790929 6.845546 4.381656 19 C 6.820582 4.964402 4.700636 14.135627 3.846541 20 C 6.765773 4.583516 4.965402 13.437080 3.828487 21 C 6.058879 2.197211 1.319307 12.409176 3.519305 22 C 2.308221 6.443625 7.888235 7.756993 4.737577 23 C 7.342093 5.153215 5.026589 14.377212 4.311183 24 C 2.445745 6.799046 8.708860 5.379269 5.489721 25 C 6.487983 1.320565 1.351508 11.991028 4.057353 26 C 3.731140 7.954014 9.772001 4.820282 6.769107 27 C 2.814914 6.659155 8.753366 4.822685 5.554600 28 C 4.860752 8.836929 10.743571 3.501518 7.865881 29 C 4.195894 7.687561 9.822899 3.503632 6.844457 30 C 5.051432 8.721902 10.771405 2.586538 7.903456 31 C 6.444414 9.867630 11.941746 1.159131 9.220927 32 H 3.318356 4.921709 5.907411 10.901048 2.133910 33 H 2.983911 2.711964 4.198344 9.398032 2.148349 34 H 3.948625 3.294562 3.911815 10.978316 2.193742 35 H 2.717690 5.308043 7.078941 9.187672 2.805326 36 H 4.009542 5.448455 6.768126 10.943529 2.747604 37 H 3.225161 6.382571 7.832066 10.059140 3.485059 38 H 3.771688 2.024396 4.125653 9.656616 1.926770 39 H 5.186286 3.567560 4.904814 11.370115 2.702995 40 H 7.562378 5.764376 5.177830 14.986770 4.705422 41 H 7.497768 5.195161 5.609568 13.829298 4.698557 42 H 6.361312 3.221435 2.146642 12.972086 3.912121 43 H 3.347144 7.272045 8.611176 7.729559 5.745716 44 H 7.220444 2.096416 2.142861 12.233293 4.891687 45 H 4.091527 8.323993 9.978476 5.620874 7.054290 46 H 2.430391 5.941859 8.096697 5.641599 4.780112 47 H 5.825101 9.769254 11.608970 3.480191 8.840222 48 H 4.823175 7.858111 10.058380 3.484103 7.177374 11 12 13 14 15 11 C 0.000000 12 C 2.538504 0.000000 13 C 2.515049 2.525036 0.000000 14 C 1.526063 3.888309 3.061657 0.000000 15 C 1.499692 2.867716 3.844912 2.480410 0.000000 16 C 3.169626 3.064049 1.389553 3.858321 4.479663 17 C 3.532083 3.652643 1.392077 3.569517 4.867931 18 C 3.658480 4.376299 5.854048 4.257086 2.213474 19 C 4.438261 4.369207 2.442819 4.869413 5.811217 20 C 4.706193 4.807514 2.431218 4.633610 6.121593 21 C 4.792515 2.524291 3.429818 5.995335 5.367993 22 C 3.902503 4.461782 6.132118 4.768234 2.429781 23 C 5.048407 5.069851 2.784833 5.168201 6.493272 24 C 4.915089 5.508194 6.981327 5.285142 3.571958 25 C 5.581753 3.462034 4.001824 6.489746 6.151388 26 C 6.144845 6.628489 8.271919 6.567992 4.715703 27 C 5.181908 5.783114 6.986776 5.294651 4.101513 28 C 7.328760 7.762528 9.367771 7.625729 5.958131 29 C 6.539198 7.051929 8.250321 6.556006 5.483163 30 C 7.503136 7.952418 9.363382 7.625351 6.283878 31 C 8.874485 9.278607 10.659000 8.923185 7.692632 32 H 1.090906 2.810060 2.624804 2.155863 2.110021 33 H 2.844564 1.088705 3.443178 4.157786 2.615785 34 H 2.714843 1.085758 2.893237 4.194865 3.000338 35 H 2.150169 4.148605 3.529006 1.086876 2.711378 36 H 2.164088 4.222770 2.687550 1.088769 3.431075 37 H 2.158452 4.687380 3.998992 1.088525 2.728723 38 H 3.215641 2.421141 2.687288 3.747233 3.731523 39 H 3.705997 3.898668 2.123083 3.542765 4.879718 40 H 5.157670 5.039491 3.415592 5.665273 6.461272 41 H 5.580276 5.721931 3.413923 5.319761 6.970967 42 H 4.941806 2.860496 3.750436 6.231298 5.505393 43 H 4.934738 5.318665 7.125211 5.813946 3.486018 44 H 6.436770 4.441583 4.785104 7.210320 7.007319 45 H 6.333859 6.785667 8.540241 6.890483 4.844625 46 H 4.522224 5.200894 6.141308 4.516280 3.688689 47 H 8.268513 8.655540 10.349710 8.605540 6.853937 48 H 6.997645 7.499622 8.498300 6.869114 6.111276 16 17 18 19 20 16 C 0.000000 17 C 2.365517 0.000000 18 C 6.608874 6.740099 0.000000 19 C 1.380103 2.779786 7.963814 0.000000 20 C 2.748282 1.387881 8.077300 2.420073 0.000000 21 C 3.401677 4.187947 6.810435 4.131890 4.810291 22 C 6.622091 7.216000 1.368373 7.974969 8.487494 23 C 2.358271 2.380569 8.590030 1.383510 1.382243 24 C 7.873305 7.706903 1.466546 9.218237 9.075881 25 C 4.522389 4.151650 7.324140 5.120172 4.784522 26 C 9.083653 9.061106 2.503746 10.444662 10.427982 27 C 8.060962 7.475132 2.472005 9.352184 8.842884 28 C 10.270543 10.044636 3.768966 11.622164 11.422272 29 C 9.374678 8.634811 3.748270 10.647261 9.989754 30 C 10.406496 9.859289 4.259038 11.719726 11.229060 31 C 11.747463 11.071472 5.686424 13.044749 12.429338 32 H 2.760796 3.816320 4.307109 3.974695 4.780810 33 H 4.116611 4.454846 3.600578 5.440033 5.705819 34 H 2.947381 4.203179 4.620645 4.235184 5.205580 35 H 4.577632 3.791081 4.032627 5.596733 4.955082 36 H 3.410573 2.925717 5.315213 4.185979 3.783470 37 H 4.577539 4.561027 4.306234 5.530248 5.512144 38 H 3.955809 2.861880 4.877814 5.004608 4.170134 39 H 3.341408 1.079706 6.513373 3.859421 2.144389 40 H 2.146758 3.858575 8.627577 1.078837 3.401751 41 H 3.827734 2.159765 8.836270 3.390071 1.079584 42 H 3.337515 4.694010 7.038627 4.003157 5.208483 43 H 7.533565 8.247534 2.209159 8.877715 9.507115 44 H 5.391532 4.667540 8.064238 5.860976 5.183179 45 H 9.209714 9.456028 2.733830 10.576044 10.799527 46 H 7.295240 6.515552 2.654206 8.539723 7.870060 47 H 11.201490 11.072612 4.642944 12.563083 12.449906 48 H 9.709639 8.713718 4.613176 10.924747 10.031895 21 22 23 24 25 21 C 0.000000 22 C 6.779261 0.000000 23 C 4.763235 8.794056 0.000000 24 C 7.855789 2.533904 9.729521 0.000000 25 C 2.084473 7.645987 5.213504 8.081625 0.000000 26 C 8.898472 3.025709 11.030399 1.398325 9.198475 27 C 8.056679 3.762480 9.670384 1.398285 7.939357 28 C 9.967283 4.404705 12.122221 2.416817 10.062041 29 C 9.221107 4.942730 10.894094 2.416919 8.921133 30 C 10.118232 5.206453 12.065659 2.792733 9.940060 31 C 11.366808 6.610607 13.328655 4.220140 11.044055 32 H 4.770923 4.225021 4.818242 5.677260 5.910710 33 H 3.242985 3.770548 6.090788 4.616738 3.878458 34 H 2.644718 4.385078 5.190982 5.898121 4.125528 35 H 6.309877 4.834828 5.724216 4.810137 6.487132 36 H 5.977337 5.788538 4.313406 6.336460 6.422727 37 H 6.866214 4.696050 5.917089 5.335594 7.509205 38 H 3.743911 5.582829 5.056534 5.567641 3.224589 39 H 4.675884 7.180368 3.364938 7.309667 4.233990 40 H 4.579934 8.490457 2.155668 9.945874 5.813796 41 H 5.644841 9.351401 2.135763 9.736618 5.298455 42 H 1.077183 6.804860 4.889378 8.198905 3.140969 43 H 7.494530 1.076218 9.760419 2.939844 8.428596 44 H 3.124957 8.495268 5.741442 8.692731 1.076915 45 H 9.019309 2.730284 11.280999 2.155452 9.539810 46 H 7.451225 4.018429 8.761007 2.137853 7.228334 47 H 10.816471 5.066188 13.113010 3.397074 10.969841 48 H 9.570163 5.880214 11.038700 3.397255 9.050822 26 27 28 29 30 26 C 0.000000 27 C 2.408562 0.000000 28 C 1.381255 2.781837 0.000000 29 C 2.781206 1.382093 2.419636 0.000000 30 C 2.405223 2.405410 1.398540 1.397393 0.000000 31 C 3.709654 3.711159 2.447272 2.448233 1.427407 32 H 6.800689 6.111642 8.059836 7.485435 8.364217 33 H 5.686657 4.926678 6.782916 6.157693 6.990696 34 H 6.907322 6.386930 8.135598 7.697567 8.489230 35 H 6.151592 4.568360 7.076045 5.746553 6.907321 36 H 7.638980 6.263080 8.677271 7.488949 8.616320 37 H 6.506664 5.482341 7.582662 6.720251 7.680346 38 H 6.879059 5.233743 7.732735 6.307520 7.488217 39 H 8.692214 6.899589 9.567642 7.966871 9.249767 40 H 11.115375 10.186155 12.341617 11.508651 12.527068 41 H 11.113296 9.371900 12.033115 10.438970 11.730981 42 H 9.175644 8.557909 10.324932 9.778583 10.604157 43 H 2.919374 4.305409 4.251942 5.305049 5.287693 44 H 9.812540 8.408633 10.573542 9.280174 10.333266 45 H 1.080975 3.393207 2.126654 3.862102 3.379790 46 H 3.381764 1.079853 3.861569 2.143500 3.389414 47 H 2.141432 3.862149 1.080335 3.397239 2.150172 48 H 3.861626 2.142094 3.397386 1.080437 2.149009 31 32 33 34 35 31 C 0.000000 32 H 9.760882 0.000000 33 H 8.305873 3.327046 0.000000 34 H 9.856639 2.570288 1.773834 0.000000 35 H 8.142945 3.051618 4.220204 4.676790 0.000000 36 H 9.884487 2.508103 4.710596 4.521287 1.771488 37 H 8.978741 2.481816 4.887124 4.824804 1.768658 38 H 8.656364 4.021612 2.529974 3.476687 3.440677 39 H 10.393614 4.259798 4.486631 4.651750 3.443996 40 H 13.878671 4.514209 6.118312 4.702075 6.482877 41 H 12.866769 5.748117 6.554891 6.208154 5.499734 42 H 11.899665 4.687492 3.637437 2.543630 6.701660 43 H 6.621831 5.159945 4.587929 5.145763 5.892909 44 H 11.348206 6.845047 4.764664 5.173383 7.097060 45 H 4.571864 6.838267 5.874428 6.898522 6.631865 46 H 4.588721 5.533410 4.457489 5.908316 3.691893 47 H 2.665161 8.940060 7.660972 8.961778 8.099552 48 H 2.666887 8.006526 6.658288 8.246509 5.950233 36 37 38 39 40 36 H 0.000000 37 H 1.768481 0.000000 38 H 3.922834 4.784877 0.000000 39 H 3.029154 4.588035 2.401938 0.000000 40 H 5.015074 6.205116 5.974488 4.938176 0.000000 41 H 4.424826 6.191209 4.727994 2.497282 4.284090 42 H 6.213570 6.991440 4.554875 5.338470 4.215623 43 H 6.831618 5.670340 6.557423 8.232117 9.326895 44 H 7.098593 8.263580 3.743193 4.594303 6.582930 45 H 7.970912 6.744814 7.389147 9.198662 11.159395 46 H 5.410467 4.842291 4.348665 5.885527 9.424085 47 H 9.670137 8.506373 8.751799 10.621293 13.245955 48 H 7.712480 7.107751 6.412309 7.941406 11.842362 41 42 43 44 45 41 H 0.000000 42 H 6.128826 0.000000 43 H 10.389982 7.450959 0.000000 44 H 5.498672 4.153182 9.281272 0.000000 45 H 11.557236 9.175678 2.262862 10.231934 0.000000 46 H 8.353352 8.013997 4.767554 7.670038 4.279735 47 H 13.082021 11.128889 4.704746 11.489356 2.451718 48 H 10.375534 10.215371 6.321949 9.298226 4.942496 46 47 48 46 H 0.000000 47 H 4.941898 0.000000 48 H 2.478030 4.287632 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891903 0.0624444 0.0605084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.4200178272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3801835412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000006 -0.000323 -0.000048 Rot= 1.000000 0.000036 -0.000007 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3465 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3290 2939. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55054937 A.U. after 7 cycles NFock= 7 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 0.000014087 -0.000004718 0.000002050 2 9 -0.000000784 -0.000003835 -0.000002481 3 9 -0.000023316 -0.000003410 -0.000011060 4 8 0.000005824 0.000015668 0.000006059 5 7 -0.000041623 0.000017176 -0.000007215 6 7 -0.000003880 0.000013905 -0.000009478 7 7 0.000003282 -0.000012354 -0.000000714 8 7 -0.000020311 0.000024823 0.000014497 9 7 0.000010226 -0.000009629 -0.000001710 10 6 -0.000011764 -0.000009266 0.000014975 11 6 -0.000000927 -0.000001696 -0.000007822 12 6 0.000018463 -0.000007109 -0.000001901 13 6 0.000002895 -0.000001659 0.000004675 14 6 0.000003103 0.000010935 0.000012301 15 6 -0.000002670 -0.000010903 -0.000007482 16 6 0.000018281 0.000005725 -0.000009355 17 6 0.000000254 0.000000108 0.000002562 18 6 0.000019193 0.000005112 0.000001404 19 6 -0.000031670 -0.000006221 -0.000020629 20 6 0.000000502 0.000006742 -0.000009231 21 6 0.000028995 -0.000007554 0.000006445 22 6 -0.000011854 -0.000009946 -0.000006594 23 6 0.000036006 -0.000001121 0.000034793 24 6 -0.000017492 -0.000000274 -0.000013788 25 6 0.000015556 -0.000018520 -0.000000103 26 6 -0.000009068 0.000004330 0.000003728 27 6 -0.000000333 -0.000013687 0.000033911 28 6 0.000015014 0.000003819 -0.000013938 29 6 0.000010914 0.000009515 -0.000017132 30 6 -0.000002300 -0.000016372 0.000016768 31 6 -0.000010506 0.000037603 0.000002445 32 1 -0.000001966 0.000005062 -0.000002745 33 1 -0.000003488 -0.000001025 0.000004210 34 1 0.000004939 -0.000001827 0.000003130 35 1 -0.000001192 0.000000109 -0.000004293 36 1 -0.000002978 0.000000565 -0.000007971 37 1 0.000002889 -0.000001487 -0.000004395 38 1 -0.000001963 -0.000001312 -0.000000525 39 1 -0.000004359 0.000000515 -0.000005478 40 1 0.000004556 -0.000003164 -0.000000685 41 1 0.000003939 0.000001647 0.000000974 42 1 -0.000002746 -0.000024008 -0.000005138 43 1 -0.000004800 -0.000007749 -0.000000202 44 1 -0.000003833 0.000001094 0.000008531 45 1 0.000002115 0.000004860 -0.000002112 46 1 -0.000000465 0.000006197 -0.000004771 47 1 -0.000003931 0.000000231 -0.000000357 48 1 -0.000000815 0.000003105 0.000005852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041623 RMS 0.000011677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030432 RMS 0.000006066 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= -1.71D-07 DEPred=-2.11D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 6.93D-03 DXMaxT set to 8.23D-02 ITU= 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00190 0.00390 0.00461 0.00705 0.00823 Eigenvalues --- 0.00957 0.01127 0.01320 0.01570 0.01687 Eigenvalues --- 0.01745 0.01842 0.01886 0.02029 0.02111 Eigenvalues --- 0.02115 0.02177 0.02183 0.02192 0.02221 Eigenvalues --- 0.02223 0.02227 0.02234 0.02256 0.02261 Eigenvalues --- 0.02282 0.02288 0.02312 0.02315 0.02329 Eigenvalues --- 0.02334 0.02418 0.02529 0.02553 0.02632 Eigenvalues --- 0.02753 0.03625 0.03986 0.04825 0.04990 Eigenvalues --- 0.05347 0.05481 0.05679 0.05759 0.05807 Eigenvalues --- 0.05983 0.06592 0.07951 0.09276 0.12738 Eigenvalues --- 0.15552 0.15849 0.15973 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16007 0.16015 0.16076 0.16481 0.16811 Eigenvalues --- 0.17274 0.18443 0.19088 0.22022 0.22371 Eigenvalues --- 0.22626 0.22885 0.22968 0.23563 0.24027 Eigenvalues --- 0.24081 0.24517 0.24919 0.24954 0.24994 Eigenvalues --- 0.25001 0.25166 0.25329 0.25415 0.26625 Eigenvalues --- 0.27059 0.28021 0.29075 0.29397 0.30028 Eigenvalues --- 0.30608 0.32196 0.32796 0.33721 0.34929 Eigenvalues --- 0.34944 0.34977 0.35040 0.35226 0.35524 Eigenvalues --- 0.35835 0.35933 0.35948 0.35994 0.36038 Eigenvalues --- 0.36070 0.36145 0.36273 0.36361 0.36466 Eigenvalues --- 0.36504 0.40180 0.41354 0.42142 0.42889 Eigenvalues --- 0.43509 0.43975 0.45250 0.46054 0.46649 Eigenvalues --- 0.46787 0.47321 0.48017 0.48204 0.48250 Eigenvalues --- 0.48659 0.48812 0.49504 0.49953 0.52622 Eigenvalues --- 0.53460 0.53831 0.55699 0.57340 0.60275 Eigenvalues --- 0.62632 0.65873 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.57595803D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90101 0.42949 -0.01390 -0.24143 -0.32688 RFO-DIIS coefs: 0.16037 0.10893 -0.06303 0.04411 0.00134 Iteration 1 RMS(Cart)= 0.00043233 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00017 -0.00010 0.00007 3.29776 R2 3.23503 -0.00001 0.00002 -0.00005 -0.00003 3.23500 R3 2.55765 -0.00000 0.00004 -0.00002 0.00002 2.55766 R4 2.52936 0.00003 -0.00010 0.00009 -0.00001 2.52935 R5 2.65418 0.00000 -0.00006 0.00004 -0.00002 2.65416 R6 1.83603 -0.00000 -0.00001 0.00001 -0.00000 1.83602 R7 2.55092 -0.00001 -0.00002 -0.00000 -0.00002 2.55090 R8 2.72910 0.00000 -0.00011 0.00010 -0.00002 2.72909 R9 2.53244 -0.00002 0.00007 -0.00009 -0.00001 2.53242 R10 2.44484 0.00001 -0.00006 0.00005 -0.00002 2.44482 R11 2.59852 0.00001 0.00004 -0.00001 0.00003 2.59855 R12 2.49551 -0.00000 -0.00001 0.00000 -0.00001 2.49550 R13 2.49313 0.00001 -0.00006 0.00007 0.00001 2.49314 R14 2.55398 0.00002 0.00002 0.00001 0.00003 2.55401 R15 2.19044 0.00001 0.00001 0.00000 0.00001 2.19045 R16 2.93660 -0.00001 0.00013 -0.00010 0.00002 2.93662 R17 2.91664 -0.00001 -0.00007 0.00003 -0.00004 2.91660 R18 2.88443 -0.00000 0.00006 -0.00007 -0.00001 2.88442 R19 2.88384 -0.00001 0.00004 -0.00006 -0.00002 2.88382 R20 2.83401 -0.00000 0.00001 -0.00002 -0.00001 2.83400 R21 2.06151 -0.00000 0.00003 -0.00003 0.00000 2.06151 R22 2.05735 -0.00000 0.00001 -0.00001 -0.00000 2.05735 R23 2.05179 0.00000 -0.00003 0.00003 -0.00000 2.05179 R24 2.62588 -0.00001 -0.00007 0.00004 -0.00004 2.62584 R25 2.63064 0.00000 0.00010 -0.00007 0.00003 2.63067 R26 2.05390 -0.00000 0.00001 -0.00000 0.00000 2.05390 R27 2.05748 0.00001 -0.00003 0.00003 0.00000 2.05748 R28 2.05701 0.00000 -0.00001 0.00001 0.00000 2.05702 R29 2.60802 0.00002 -0.00002 0.00004 0.00002 2.60804 R30 2.62271 -0.00000 -0.00005 0.00002 -0.00003 2.62269 R31 2.04035 0.00000 -0.00001 0.00001 0.00000 2.04035 R32 2.58585 0.00000 -0.00003 0.00002 -0.00001 2.58584 R33 2.77137 -0.00001 0.00002 -0.00003 -0.00002 2.77135 R34 2.61446 -0.00002 0.00004 -0.00007 -0.00003 2.61443 R35 2.03871 -0.00000 0.00001 -0.00001 -0.00000 2.03871 R36 2.61206 0.00001 0.00005 -0.00002 0.00003 2.61209 R37 2.04012 -0.00000 0.00002 -0.00002 -0.00000 2.04012 R38 2.03558 0.00000 -0.00001 0.00001 0.00000 2.03558 R39 2.03376 -0.00000 0.00001 -0.00002 -0.00000 2.03375 R40 2.64245 0.00000 0.00000 -0.00000 0.00000 2.64246 R41 2.64238 -0.00002 0.00009 -0.00010 -0.00002 2.64236 R42 2.03508 -0.00000 -0.00001 0.00001 -0.00000 2.03507 R43 2.61019 0.00001 -0.00002 0.00004 0.00002 2.61021 R44 2.04275 -0.00000 -0.00001 -0.00000 -0.00001 2.04274 R45 2.61178 0.00001 -0.00005 0.00006 0.00001 2.61179 R46 2.04063 0.00000 -0.00003 0.00003 0.00000 2.04063 R47 2.64286 -0.00001 0.00005 -0.00006 -0.00001 2.64284 R48 2.04154 -0.00000 0.00001 -0.00001 -0.00001 2.04153 R49 2.64069 -0.00000 0.00002 -0.00002 0.00000 2.64069 R50 2.04173 -0.00001 0.00002 -0.00002 -0.00001 2.04172 R51 2.69741 0.00001 -0.00004 0.00004 -0.00000 2.69741 A1 1.55874 0.00000 -0.00003 0.00001 -0.00002 1.55873 A2 1.86666 0.00000 -0.00008 0.00010 0.00002 1.86668 A3 2.09235 -0.00001 -0.00010 0.00006 -0.00004 2.09230 A4 1.91170 0.00002 0.00001 0.00000 0.00001 1.91172 A5 2.26976 -0.00001 0.00013 -0.00007 0.00005 2.26981 A6 1.95537 -0.00001 0.00004 -0.00004 0.00001 1.95538 A7 1.78931 -0.00001 -0.00001 0.00000 -0.00000 1.78931 A8 1.79070 -0.00002 0.00003 -0.00004 -0.00001 1.79069 A9 1.87171 0.00000 0.00013 -0.00008 0.00005 1.87176 A10 1.89745 -0.00001 0.00005 -0.00008 -0.00002 1.89742 A11 1.93024 0.00000 0.00013 -0.00014 -0.00001 1.93023 A12 1.92128 0.00000 -0.00018 0.00018 -0.00000 1.92127 A13 1.91052 -0.00001 -0.00015 0.00011 -0.00005 1.91047 A14 1.93171 0.00000 0.00002 0.00002 0.00003 1.93175 A15 1.93683 0.00000 0.00006 -0.00004 0.00002 1.93685 A16 1.94650 0.00000 -0.00003 0.00004 0.00001 1.94651 A17 1.85438 -0.00000 -0.00010 0.00004 -0.00006 1.85431 A18 1.92195 -0.00000 -0.00002 -0.00001 -0.00003 1.92192 A19 1.91667 0.00000 0.00004 -0.00000 0.00003 1.91671 A20 1.88557 0.00000 0.00005 -0.00002 0.00003 1.88560 A21 1.92953 -0.00002 -0.00006 0.00001 -0.00005 1.92948 A22 1.90287 0.00000 0.00000 -0.00001 -0.00001 1.90286 A23 1.88149 0.00000 0.00008 -0.00003 0.00005 1.88154 A24 1.88793 0.00001 0.00003 -0.00002 0.00001 1.88794 A25 1.95348 0.00001 -0.00006 0.00008 0.00002 1.95350 A26 1.90807 -0.00000 -0.00000 -0.00003 -0.00003 1.90804 A27 2.14005 0.00000 0.00003 -0.00000 0.00003 2.14008 A28 2.10962 0.00000 0.00000 -0.00001 -0.00001 2.10961 A29 2.03351 -0.00000 -0.00003 0.00001 -0.00002 2.03350 A30 1.91297 0.00000 -0.00001 0.00001 0.00000 1.91297 A31 1.93027 0.00000 0.00001 0.00000 0.00002 1.93028 A32 1.92270 -0.00000 -0.00003 0.00002 -0.00000 1.92270 A33 1.90282 -0.00000 0.00004 -0.00004 -0.00000 1.90282 A34 1.89866 -0.00000 -0.00000 -0.00001 -0.00001 1.89865 A35 1.89596 -0.00000 -0.00001 0.00001 -0.00000 1.89596 A36 1.98655 0.00000 -0.00003 0.00002 -0.00001 1.98655 A37 2.11879 -0.00001 0.00006 -0.00007 -0.00001 2.11879 A38 2.17780 0.00001 -0.00003 0.00005 0.00001 2.17781 A39 2.07514 -0.00000 -0.00002 0.00002 -0.00001 2.07513 A40 2.04788 -0.00000 0.00000 -0.00002 -0.00002 2.04786 A41 2.16015 0.00001 0.00002 0.00000 0.00002 2.16017 A42 2.12902 -0.00000 0.00001 -0.00002 -0.00000 2.12902 A43 2.05669 0.00001 -0.00010 0.00010 -0.00000 2.05669 A44 2.09745 -0.00001 0.00008 -0.00008 0.00000 2.09745 A45 1.99957 -0.00000 -0.00002 -0.00000 -0.00002 1.99955 A46 2.07262 0.00000 0.00003 -0.00002 0.00001 2.07263 A47 2.21098 0.00000 -0.00001 0.00002 0.00001 2.21099 A48 2.04467 -0.00001 0.00004 -0.00005 -0.00001 2.04467 A49 2.11432 -0.00000 -0.00001 -0.00000 -0.00001 2.11431 A50 2.12418 0.00001 -0.00003 0.00005 0.00002 2.12420 A51 2.06808 0.00000 0.00002 -0.00001 0.00001 2.06809 A52 2.12336 -0.00000 0.00003 -0.00003 -0.00001 2.12336 A53 2.09174 0.00000 -0.00004 0.00004 -0.00000 2.09174 A54 1.92739 0.00000 -0.00003 0.00003 -0.00000 1.92739 A55 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3.13135 -0.00000 0.00003 -0.00008 -0.00005 3.13129 D26 0.01791 0.00000 0.00004 0.00007 0.00011 0.01802 D27 -3.12874 0.00001 0.00000 0.00022 0.00022 -3.12852 D28 -0.00813 -0.00000 -0.00003 0.00001 -0.00002 -0.00815 D29 3.13921 -0.00000 -0.00005 0.00001 -0.00004 3.13916 D30 -0.90724 -0.00000 0.00003 0.00004 0.00007 -0.90717 D31 1.24257 -0.00000 0.00003 0.00003 0.00006 1.24263 D32 -2.99000 -0.00000 0.00001 0.00005 0.00006 -2.98994 D33 -2.96865 0.00000 -0.00001 0.00008 0.00007 -2.96858 D34 -0.81883 0.00000 -0.00001 0.00007 0.00006 -0.81878 D35 1.23178 0.00000 -0.00003 0.00009 0.00006 1.23184 D36 1.18752 -0.00000 0.00018 -0.00012 0.00006 1.18758 D37 -2.94585 -0.00000 0.00018 -0.00013 0.00005 -2.94580 D38 -0.89524 -0.00000 0.00016 -0.00011 0.00005 -0.89519 D39 1.28827 0.00000 0.00012 -0.00000 0.00012 1.28839 D40 -0.79404 0.00000 0.00013 0.00002 0.00015 -0.79389 D41 -2.89718 -0.00000 0.00015 0.00002 0.00017 -2.89701 D42 -2.94944 0.00000 0.00021 -0.00004 0.00017 -2.94928 D43 1.25143 0.00000 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-0.00019 -0.00005 1.07513 D62 -1.02100 -0.00000 0.00016 -0.00022 -0.00005 -1.02105 D63 1.85372 0.00000 -0.00000 0.00021 0.00021 1.85392 D64 -1.27780 0.00000 -0.00012 0.00034 0.00022 -1.27757 D65 -2.27120 0.00000 0.00005 0.00018 0.00022 -2.27098 D66 0.88047 0.00000 -0.00007 0.00031 0.00024 0.88071 D67 -0.17797 0.00000 0.00011 0.00015 0.00026 -0.17771 D68 2.97370 0.00000 -0.00001 0.00029 0.00028 2.97398 D69 0.00667 0.00000 0.00003 -0.00000 0.00003 0.00670 D70 3.14031 0.00000 0.00015 -0.00008 0.00007 3.14038 D71 -3.13686 -0.00000 -0.00024 0.00019 -0.00006 -3.13692 D72 -0.00321 0.00000 -0.00012 0.00011 -0.00002 -0.00323 D73 3.14080 -0.00000 -0.00020 0.00014 -0.00006 3.14074 D74 0.00614 0.00000 -0.00036 0.00029 -0.00006 0.00608 D75 0.00110 0.00000 0.00007 -0.00005 0.00002 0.00113 D76 -3.13355 0.00000 -0.00009 0.00011 0.00002 -3.13353 D77 3.13658 0.00000 0.00022 -0.00017 0.00005 3.13663 D78 -0.00172 0.00000 0.00017 -0.00013 0.00004 -0.00167 D79 0.00282 -0.00000 0.00010 -0.00010 0.00001 0.00283 D80 -3.13548 -0.00000 0.00005 -0.00005 0.00000 -3.13547 D81 0.00121 -0.00000 0.00000 -0.00002 -0.00002 0.00119 D82 -3.14102 0.00000 -0.00003 0.00006 0.00003 -3.14099 D83 3.13571 -0.00000 0.00016 -0.00018 -0.00002 3.13569 D84 -0.00652 -0.00000 0.00013 -0.00010 0.00003 -0.00649 D85 0.00415 0.00000 0.00006 -0.00003 0.00002 0.00418 D86 -3.13501 -0.00000 -0.00011 -0.00002 -0.00013 -3.13513 D87 3.13959 0.00000 -0.00003 0.00008 0.00005 3.13964 D88 0.00043 -0.00000 -0.00020 0.00010 -0.00010 0.00032 D89 -3.02838 -0.00001 -0.00031 -0.00048 -0.00078 -3.02917 D90 0.11346 -0.00001 -0.00025 -0.00055 -0.00080 0.11266 D91 0.11960 -0.00001 -0.00021 -0.00060 -0.00081 0.11879 D92 -3.02174 -0.00001 -0.00015 -0.00067 -0.00082 -3.02256 D93 3.14141 -0.00000 -0.00004 0.00003 -0.00001 3.14140 D94 -0.00027 0.00000 -0.00002 0.00002 -0.00000 -0.00028 D95 -0.00350 -0.00000 0.00001 -0.00002 -0.00001 -0.00350 D96 3.13801 0.00000 0.00002 -0.00003 -0.00000 3.13800 D97 3.13984 0.00000 -0.00001 0.00003 0.00002 3.13986 D98 -0.00166 0.00000 -0.00003 0.00004 0.00001 -0.00165 D99 -0.00112 -0.00000 0.00002 -0.00005 -0.00003 -0.00115 D100 3.14057 -0.00000 0.00001 -0.00004 -0.00004 3.14053 D101 -3.13719 -0.00000 0.00006 -0.00011 -0.00005 -3.13724 D102 0.01352 -0.00000 0.00002 -0.00014 -0.00011 0.01341 D103 0.00415 -0.00000 0.00000 -0.00004 -0.00004 0.00411 D104 -3.12832 -0.00000 -0.00004 -0.00006 -0.00010 -3.12842 D105 3.13817 0.00000 -0.00006 0.00010 0.00004 3.13822 D106 -0.00122 0.00000 -0.00003 0.00008 0.00005 -0.00117 D107 -0.00318 0.00000 0.00000 0.00003 0.00003 -0.00314 D108 3.14062 0.00000 0.00003 0.00001 0.00004 3.14065 D109 -0.00244 0.00000 0.00001 0.00002 0.00002 -0.00242 D110 -3.13957 -0.00000 -0.00002 0.00000 -0.00001 -3.13958 D111 3.13014 0.00000 0.00004 0.00004 0.00008 3.13023 D112 -0.00698 0.00000 0.00002 0.00003 0.00005 -0.00693 D113 0.00051 -0.00000 -0.00001 -0.00000 -0.00001 0.00050 D114 -3.14006 -0.00000 0.00000 -0.00002 -0.00002 -3.14007 D115 3.13986 -0.00000 -0.00003 0.00002 -0.00001 3.13985 D116 -0.00071 -0.00000 -0.00002 0.00000 -0.00002 -0.00073 D117 -0.00028 -0.00000 -0.00001 0.00001 -0.00000 -0.00029 D118 -3.13988 -0.00000 -0.00003 -0.00000 -0.00003 -3.13991 D119 3.13687 0.00000 0.00001 0.00003 0.00004 3.13690 D120 -0.00273 -0.00000 -0.00001 0.00001 0.00001 -0.00272 D121 0.00125 0.00000 0.00001 -0.00002 -0.00001 0.00124 D122 3.14084 0.00000 0.00003 -0.00001 0.00002 3.14086 D123 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D124 -0.00177 0.00000 0.00002 0.00001 0.00003 -0.00174 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002859 0.000006 NO RMS Displacement 0.000432 0.000004 NO Predicted change in Energy=-5.673723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735198 -1.589963 2.606219 2 9 0 -3.552908 -0.920133 1.744001 3 9 0 -6.929818 -0.949010 -1.486867 4 8 0 -0.781724 0.293336 -1.226592 5 7 0 -2.160761 1.986137 0.794143 6 7 0 1.557100 -1.053394 0.244148 7 7 0 -1.949541 2.721429 -0.318018 8 7 0 -3.767156 3.466078 0.784399 9 7 0 8.634728 0.818754 -1.740084 10 6 0 -1.499565 -0.194565 -0.122355 11 6 0 -0.867833 -1.558618 0.271565 12 6 0 -1.360669 0.809571 1.041472 13 6 0 -2.967992 -0.399931 -0.484786 14 6 0 -0.772922 -2.485893 -0.936734 15 6 0 0.485736 -1.379510 0.891912 16 6 0 -3.928552 -0.755590 0.454169 17 6 0 -3.409712 -0.238256 -1.795001 18 6 0 2.648423 -0.944438 1.073621 19 6 0 -5.261942 -0.945936 0.153244 20 6 0 -4.738924 -0.420115 -2.150381 21 6 0 -3.254342 2.433787 1.426253 22 6 0 2.387847 -1.197821 2.392836 23 6 0 -5.642836 -0.770866 -1.165213 24 6 0 3.942432 -0.573221 0.491841 25 6 0 -2.937766 3.596314 -0.274736 26 6 0 5.118213 -0.572637 1.248715 27 6 0 4.006319 -0.208902 -0.856628 28 6 0 6.325017 -0.214266 0.680311 29 6 0 5.208924 0.150268 -1.435360 30 6 0 6.377311 0.150437 -0.668818 31 6 0 7.622839 0.519436 -1.260418 32 1 0 -1.528220 -1.995393 1.022026 33 1 0 -0.314310 1.101024 1.115374 34 1 0 -1.682140 0.382093 1.986347 35 1 0 -0.089102 -2.063060 -1.668105 36 1 0 -1.750592 -2.615086 -1.398134 37 1 0 -0.400436 -3.462271 -0.632047 38 1 0 -1.003642 1.235085 -1.315091 39 1 0 -2.679675 0.030633 -2.543675 40 1 0 -5.973329 -1.216570 0.917817 41 1 0 -5.075685 -0.293882 -3.168299 42 1 0 -3.625642 1.986099 2.332915 43 1 0 3.061747 -1.173886 3.231602 44 1 0 -3.055524 4.353069 -1.031835 45 1 0 5.095431 -0.862327 2.289895 46 1 0 3.096186 -0.211523 -1.437778 47 1 0 7.229935 -0.217804 1.270418 48 1 0 5.251469 0.432135 -2.477509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424923 0.000000 3 F 8.713016 4.673635 0.000000 4 O 4.531920 4.239856 6.277756 0.000000 5 N 4.945573 3.359570 6.046652 2.975010 0.000000 6 N 2.557891 5.327241 8.662279 3.073574 4.833605 7 N 5.860639 4.481482 6.296148 2.843403 1.349878 8 N 7.010975 4.495062 5.886772 4.798247 2.184222 9 N 9.332462 12.794571 15.666659 9.445069 11.150232 10 C 3.792943 2.868092 5.649666 1.404521 2.456137 11 C 2.832190 3.128155 6.341243 2.383614 3.809204 12 C 3.549487 2.879467 6.364002 2.397037 1.444170 13 C 4.968310 2.362250 4.123314 2.410531 2.824996 14 C 3.953432 4.167285 6.369617 2.794317 4.992102 15 C 1.745098 4.153038 7.799638 2.982101 4.282649 16 C 5.203658 1.353458 3.579473 3.718565 3.279899 17 C 6.195008 3.606937 3.604340 2.740802 3.634759 18 C 2.534953 6.237507 9.914576 4.311493 5.638672 19 C 6.511340 2.334946 2.339184 4.848926 4.315684 20 C 7.345733 4.101568 2.349467 4.125752 4.594257 21 C 5.787859 3.382142 5.782621 4.211051 1.340101 22 C 1.711887 5.982530 10.096182 5.036863 5.777824 23 C 7.454793 3.585192 1.338476 4.976615 4.854378 24 C 3.973753 7.607126 11.057229 5.101136 6.625003 25 C 6.977681 4.985177 6.169741 4.057611 2.083004 26 C 4.699850 8.692203 12.360425 6.456494 7.728999 27 C 4.959724 8.025648 10.979255 4.828506 6.751008 28 C 6.070234 9.960075 13.450917 7.375616 8.767164 29 C 6.275108 9.382099 12.188524 5.995992 7.915387 30 C 6.751910 10.275069 13.377505 7.182152 8.854870 31 C 8.175576 11.661741 14.628309 8.407672 10.104022 32 H 2.792329 2.403496 6.047043 3.294209 4.037898 33 H 3.250461 3.868948 7.398597 2.521039 2.072678 34 H 3.180687 2.292225 6.432198 3.337904 2.055088 35 H 4.378714 4.994667 6.933206 2.495447 5.172082 36 H 4.823368 3.999277 5.441329 3.070350 5.113274 37 H 3.909164 4.695332 7.048405 3.821445 5.900670 38 H 5.136257 4.527887 6.318175 0.971582 2.520292 39 H 6.388200 4.477796 4.487790 2.325067 3.903114 40 H 6.927803 2.574664 2.601724 5.816448 4.980794 41 H 8.294049 5.180901 2.587319 4.749015 5.421828 42 H 5.646223 2.966192 5.841505 4.860391 2.124546 43 H 2.444801 6.784615 11.051963 6.066342 6.572788 44 H 7.932506 5.979910 6.582496 4.657202 3.120443 45 H 4.431834 8.665743 12.604684 6.945660 7.937465 46 H 4.881420 7.405152 10.053210 3.916333 6.119368 47 H 6.771173 10.816064 14.444233 8.407318 9.657606 48 H 7.094355 9.857323 12.299296 6.163074 8.249835 6 7 8 9 10 6 N 0.000000 7 N 5.182842 0.000000 8 N 7.004655 2.252454 0.000000 9 N 7.585179 10.847544 12.930122 0.000000 10 C 3.196109 2.956988 4.400508 10.312505 0.000000 11 C 2.477156 4.453818 5.823799 9.999865 1.553994 12 C 3.552427 2.418716 3.593646 10.375216 1.543397 13 C 4.629775 3.287544 4.146748 11.733887 1.526371 14 C 2.979184 5.374332 6.881402 10.003497 2.537993 15 C 1.293743 4.920590 6.448129 8.841145 2.524728 16 C 5.497742 4.074606 4.237639 12.850265 2.558731 17 C 5.430635 3.615704 4.528042 12.090857 2.539353 18 C 1.375093 6.042889 7.790760 6.845556 4.381606 19 C 6.820494 4.964237 4.700915 14.135638 3.846556 20 C 6.765702 4.583395 4.965860 13.437177 3.828473 21 C 6.058694 2.197208 1.319310 12.409029 3.519326 22 C 2.308216 6.443771 7.888161 7.757005 4.737582 23 C 7.342016 5.153085 5.027012 14.377281 4.311191 24 C 2.445757 6.798966 8.708575 5.379287 5.489622 25 C 6.487899 1.320562 1.351523 11.991026 4.057388 26 C 3.731194 7.953532 9.771212 4.820246 6.768882 27 C 2.814880 6.659520 8.753591 4.822732 5.554648 28 C 4.860803 8.836474 10.742798 3.501458 7.865669 29 C 4.195875 7.687844 9.823031 3.503693 6.844466 30 C 5.051450 8.721784 10.771050 2.586541 7.903342 31 C 6.444432 9.867490 11.941355 1.159134 9.220805 32 H 3.318381 4.921548 5.907365 10.901110 2.133873 33 H 2.983744 2.711882 4.198234 9.397798 2.148337 34 H 3.948235 3.294555 3.911896 10.977920 2.193740 35 H 2.717741 5.308041 7.079139 9.187777 2.805356 36 H 4.009589 5.448360 6.768348 10.943632 2.747645 37 H 3.225268 6.382513 7.832185 10.059280 3.485078 38 H 3.771706 2.024376 4.125796 9.656715 1.926774 39 H 5.186264 3.567496 4.905199 11.370251 2.702991 40 H 7.562263 5.764200 5.178049 14.986739 4.705424 41 H 7.497699 5.195091 5.610113 13.829432 4.698539 42 H 6.360997 3.221408 2.146687 12.971842 3.912013 43 H 3.347143 7.272296 8.611154 7.729580 5.745752 44 H 7.220407 2.096422 2.142867 12.233356 4.891742 45 H 4.091623 8.323230 9.977327 5.620800 7.053994 46 H 2.430310 5.942678 8.097423 5.641659 4.780329 47 H 5.825161 9.768572 11.607894 3.480089 8.839939 48 H 4.823129 7.858677 10.058849 3.484209 7.177462 11 12 13 14 15 11 C 0.000000 12 C 2.538496 0.000000 13 C 2.515012 2.525044 0.000000 14 C 1.526051 3.888293 3.061671 0.000000 15 C 1.499686 2.867691 3.844881 2.480373 0.000000 16 C 3.169573 3.064094 1.389534 3.858310 4.479601 17 C 3.532024 3.652683 1.392092 3.569476 4.867902 18 C 3.658492 4.376117 5.853993 4.257136 2.213486 19 C 4.438194 4.369288 2.442828 4.869376 5.811146 20 C 4.706097 4.807562 2.431217 4.633525 6.121524 21 C 4.792496 2.524308 3.429872 5.995365 5.367954 22 C 3.902489 4.461746 6.132076 4.768189 2.429776 23 C 5.048320 5.069930 2.784845 5.168132 6.493197 24 C 4.915097 5.507912 6.981246 5.285234 3.571962 25 C 5.581790 3.462018 4.001876 6.489840 6.151443 26 C 6.144894 6.627923 8.271733 6.568272 4.715739 27 C 5.181883 5.783133 6.986828 5.294549 4.101490 28 C 7.328810 7.761988 9.367601 7.625999 5.958169 29 C 6.539179 7.051874 8.250350 6.555948 5.483149 30 C 7.503152 7.952099 9.363304 7.625473 6.283890 31 C 8.874502 9.278270 10.658919 8.923316 7.692643 32 H 1.090906 2.810031 2.624676 2.155877 2.110037 33 H 2.844660 1.088702 3.443168 4.157817 2.615923 34 H 2.714762 1.085758 2.893351 4.194809 3.000120 35 H 2.150163 4.148577 3.529057 1.086877 2.711341 36 H 2.164090 4.222795 2.687597 1.088771 3.431053 37 H 2.158441 4.687359 3.998994 1.088528 2.728671 38 H 3.215695 2.421140 2.687258 3.747274 3.731651 39 H 3.705950 3.898692 2.123096 3.542721 4.879712 40 H 5.157589 5.039561 3.415589 5.665225 6.461172 41 H 5.580164 5.721986 3.413921 5.319640 6.970890 42 H 4.941628 2.860445 3.750344 6.231158 5.505201 43 H 4.934718 5.318696 7.125187 5.813869 3.486010 44 H 6.436838 4.441567 4.785179 7.210460 7.007410 45 H 6.333956 6.784912 8.539992 6.890912 4.844701 46 H 4.522163 5.201237 6.141493 4.515949 3.688644 47 H 8.268575 8.654848 10.349475 8.605897 6.853980 48 H 6.997597 7.499737 8.498401 6.868927 6.111241 16 17 18 19 20 16 C 0.000000 17 C 2.365501 0.000000 18 C 6.608780 6.740080 0.000000 19 C 1.380115 2.779789 7.963728 0.000000 20 C 2.748259 1.387866 8.077251 2.420067 0.000000 21 C 3.401710 4.188130 6.810241 4.132013 4.810514 22 C 6.622001 7.215985 1.368368 7.974866 8.487433 23 C 2.358262 2.380578 8.589964 1.383495 1.382259 24 C 7.873186 7.706871 1.466537 9.218138 9.075832 25 C 4.522392 4.151851 7.324069 5.120253 4.784759 26 C 9.083431 9.060989 2.503749 10.444473 10.427860 27 C 8.060969 7.475220 2.471994 9.352204 8.842945 28 C 10.270338 10.044535 3.768977 11.621995 11.422171 29 C 9.374666 8.634881 3.748270 10.647270 9.989809 30 C 10.406382 9.859268 4.259043 11.719642 11.229035 31 C 11.747346 11.071452 5.686429 13.044667 12.429319 32 H 2.760646 3.816174 4.307146 3.974522 4.780616 33 H 4.116667 4.454825 3.600478 5.440110 5.705806 34 H 2.947585 4.203324 4.620230 4.235435 5.205765 35 H 4.577652 3.791102 4.032669 5.596744 4.955068 36 H 3.410610 2.925662 5.315259 4.185978 3.783371 37 H 4.577508 4.560972 4.306312 5.530177 5.512034 38 H 3.955776 2.861856 4.877894 5.004595 4.170099 39 H 3.341393 1.079707 6.513387 3.859425 2.144379 40 H 2.146762 3.858577 8.627453 1.078836 3.401755 41 H 3.827710 2.159747 8.836229 3.390061 1.079584 42 H 3.337409 4.694047 7.038306 4.003158 5.208571 43 H 7.533484 8.247540 2.209155 8.877615 9.507070 44 H 5.391548 4.667777 8.064213 5.861070 5.183461 45 H 9.209427 9.455861 2.733847 10.575795 10.799359 46 H 7.295369 6.515752 2.654200 8.539848 7.870213 47 H 11.201218 11.072456 4.642949 12.562851 12.449754 48 H 9.709696 8.713856 4.613169 10.924822 10.032013 21 22 23 24 25 21 C 0.000000 22 C 6.779170 0.000000 23 C 4.763444 8.793968 0.000000 24 C 7.855493 2.533899 9.729453 0.000000 25 C 2.084479 7.646033 5.213694 8.081447 0.000000 26 C 8.897740 3.025684 11.030254 1.398327 9.197817 27 C 8.056832 3.762503 9.670430 1.398277 7.939683 28 C 9.966580 4.404706 12.122098 2.416833 10.061400 29 C 9.221180 4.942763 10.894135 2.416928 8.921370 30 C 10.117892 5.206472 12.065618 2.792748 9.939819 31 C 11.366442 6.610626 13.328619 4.220154 11.043782 32 H 4.770800 4.225023 4.818044 5.677297 5.910634 33 H 3.242944 3.770710 6.090832 4.616465 3.878324 34 H 2.644801 4.384764 5.191219 5.897625 4.125567 35 H 6.309946 4.834787 5.724214 4.810224 6.487285 36 H 5.977419 5.788504 4.313347 6.336541 6.422842 37 H 6.866212 4.695974 5.916982 5.335751 7.509282 38 H 3.743995 5.583006 5.056523 5.567641 3.224682 39 H 4.676079 7.180392 3.364949 7.309672 4.234238 40 H 4.580012 8.490306 2.155665 9.945737 5.813835 41 H 5.645120 9.351344 2.135774 9.736585 5.298776 42 H 1.077184 6.804630 4.889461 8.198501 3.140988 43 H 7.494502 1.076216 9.760336 2.939847 8.428722 44 H 3.124959 8.495354 5.741662 8.692601 1.076915 45 H 9.018257 2.730232 11.280803 2.155456 9.538819 46 H 7.451814 4.018474 8.761144 2.137846 7.229166 47 H 10.815510 5.066169 13.112833 3.397084 10.968916 48 H 9.570516 5.880251 11.038805 3.397257 9.051397 26 27 28 29 30 26 C 0.000000 27 C 2.408543 0.000000 28 C 1.381264 2.781829 0.000000 29 C 2.781201 1.382098 2.419630 0.000000 30 C 2.405223 2.405410 1.398532 1.397395 0.000000 31 C 3.709652 3.711164 2.447261 2.448239 1.427407 32 H 6.800786 6.111629 8.059933 7.485433 8.364266 33 H 5.686056 4.926716 6.782325 6.157621 6.990332 34 H 6.906548 6.386732 8.134859 7.697310 8.488717 35 H 6.151856 4.568246 7.076300 5.746484 6.907433 36 H 7.639234 6.262985 8.677519 7.488888 8.616428 37 H 6.507129 5.482183 7.583109 6.720169 7.680551 38 H 6.878813 5.234023 7.732496 6.307716 7.488164 39 H 8.692135 6.899711 9.567578 7.966974 9.249780 40 H 11.115145 10.186139 12.341408 11.508626 12.526948 41 H 11.113202 9.371970 12.033044 10.439039 11.730981 42 H 9.174836 8.557922 10.324162 9.778534 10.603731 43 H 2.919314 4.305466 4.251928 5.305119 5.287729 44 H 9.811904 8.409037 10.572916 9.280489 10.333067 45 H 1.080970 3.393190 2.126647 3.862092 3.379777 46 H 3.381751 1.079854 3.861562 2.143493 3.389409 47 H 2.141436 3.862137 1.080331 3.397233 2.150165 48 H 3.861615 2.142098 3.397377 1.080433 2.149008 31 32 33 34 35 31 C 0.000000 32 H 9.760932 0.000000 33 H 8.305478 3.327174 0.000000 34 H 9.856114 2.570223 1.773813 0.000000 35 H 8.143067 3.051629 4.220177 4.676704 0.000000 36 H 9.884605 2.508116 4.710637 4.521337 1.771487 37 H 8.978963 2.481850 4.887182 4.824716 1.768654 38 H 8.656288 4.021603 2.529884 3.476701 3.440750 39 H 10.393627 4.259678 4.486571 4.651849 3.444015 40 H 13.878552 4.514025 6.118396 4.702317 6.482875 41 H 12.866779 5.747911 6.554869 6.208339 5.499689 42 H 11.899221 4.687205 3.637401 2.543648 6.701564 43 H 6.621869 5.159931 4.588180 5.145502 5.892844 44 H 11.347971 6.844997 4.764510 5.173419 7.097268 45 H 4.571846 6.838427 5.873632 6.897550 6.632263 46 H 4.588720 5.533349 4.457896 5.908418 3.691517 47 H 2.665150 8.940178 7.660220 8.960887 8.099888 48 H 2.666895 8.006486 6.658387 8.246420 5.950028 36 37 38 39 40 36 H 0.000000 37 H 1.768483 0.000000 38 H 3.922837 4.784930 0.000000 39 H 3.029074 4.587987 2.401918 0.000000 40 H 5.015076 6.205029 5.974469 4.938178 0.000000 41 H 4.424671 6.191059 4.727965 2.497264 4.284095 42 H 6.213489 6.991257 4.554872 5.338524 4.215593 43 H 6.831554 5.670203 6.557664 8.232170 9.326737 44 H 7.098748 8.263707 3.743298 4.594603 6.582979 45 H 7.971309 6.745518 7.388759 9.198536 11.159101 46 H 5.410171 4.841790 4.349289 5.885763 9.424173 47 H 9.670471 8.506968 8.751431 10.621176 13.245680 48 H 7.712293 7.107472 6.412672 7.941576 11.842405 41 42 43 44 45 41 H 0.000000 42 H 6.128972 0.000000 43 H 10.389944 7.450792 0.000000 44 H 5.499062 4.153207 9.281440 0.000000 45 H 11.557103 9.174557 2.262687 10.230949 0.000000 46 H 8.353499 8.014401 4.767645 7.670973 4.279729 47 H 13.081906 11.127876 4.704692 11.488425 2.451703 48 H 10.375663 10.215580 6.322036 9.298916 4.942482 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.478020 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891798 0.0624454 0.0605094 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.4210398715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3812056981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000002 -0.000039 0.000016 Rot= 1.000000 -0.000022 -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 3.77D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2269 1738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2707 46. Error on total polarization charges = 0.00599 SCF Done: E(RPW6B95D3) = -1797.55054943 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 0.000004464 0.000001981 -0.000013131 2 9 -0.000001218 0.000000480 -0.000005471 3 9 -0.000024991 -0.000003660 -0.000010492 4 8 0.000014698 0.000008279 -0.000004108 5 7 -0.000041650 0.000010577 -0.000013624 6 7 0.000005264 0.000017249 -0.000005593 7 7 0.000014228 0.000008448 0.000007906 8 7 -0.000021603 0.000012958 0.000000870 9 7 -0.000002278 0.000010550 0.000002742 10 6 -0.000009015 -0.000020328 0.000015989 11 6 -0.000000440 0.000007070 -0.000010127 12 6 0.000009068 -0.000013278 0.000001684 13 6 0.000001865 -0.000001384 -0.000013208 14 6 0.000001209 0.000005882 0.000007280 15 6 -0.000003221 -0.000012811 0.000010207 16 6 0.000009538 -0.000000568 0.000004633 17 6 0.000009197 0.000002405 0.000011473 18 6 0.000005556 0.000005644 -0.000002680 19 6 -0.000023052 -0.000005107 -0.000012360 20 6 -0.000011419 0.000001186 -0.000007296 21 6 0.000037951 -0.000004338 0.000014031 22 6 -0.000004326 -0.000014622 -0.000000634 23 6 0.000041500 0.000003582 0.000020400 24 6 -0.000010220 -0.000001280 -0.000011574 25 6 0.000002837 -0.000018877 0.000007281 26 6 -0.000001323 0.000004587 -0.000000245 27 6 0.000000066 -0.000010766 0.000020320 28 6 0.000003603 0.000002598 -0.000006141 29 6 0.000009332 0.000008747 -0.000007956 30 6 -0.000008203 0.000004624 0.000009818 31 6 0.000007745 -0.000003488 -0.000003350 32 1 0.000002951 0.000000782 -0.000002677 33 1 -0.000001229 -0.000002100 0.000003309 34 1 -0.000001246 -0.000000317 0.000003352 35 1 -0.000001703 0.000001177 -0.000004027 36 1 -0.000002512 0.000000749 -0.000007593 37 1 0.000001672 -0.000000620 -0.000004976 38 1 -0.000004075 -0.000001270 0.000002410 39 1 -0.000004898 0.000000275 -0.000004836 40 1 0.000004094 -0.000003698 -0.000001034 41 1 0.000002721 0.000002835 0.000000766 42 1 -0.000003700 -0.000012092 0.000000038 43 1 -0.000002753 -0.000006703 -0.000000215 44 1 -0.000003630 0.000000380 0.000007664 45 1 0.000002186 0.000003203 0.000000554 46 1 0.000000537 0.000005717 -0.000003826 47 1 -0.000002090 0.000000691 0.000001307 48 1 -0.000001486 0.000004649 0.000003140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041650 RMS 0.000009945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026974 RMS 0.000004621 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= -6.03D-08 DEPred=-5.67D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.14D-03 DXMaxT set to 8.23D-02 ITU= 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00209 0.00370 0.00430 0.00500 0.00720 Eigenvalues --- 0.00862 0.01116 0.01319 0.01591 0.01682 Eigenvalues --- 0.01752 0.01844 0.01893 0.02032 0.02107 Eigenvalues --- 0.02117 0.02180 0.02187 0.02204 0.02220 Eigenvalues --- 0.02225 0.02227 0.02238 0.02255 0.02260 Eigenvalues --- 0.02284 0.02286 0.02314 0.02318 0.02331 Eigenvalues --- 0.02415 0.02499 0.02520 0.02541 0.02760 Eigenvalues --- 0.03561 0.03988 0.04714 0.04955 0.05115 Eigenvalues --- 0.05470 0.05637 0.05678 0.05774 0.05853 Eigenvalues --- 0.06086 0.06681 0.08009 0.09294 0.12778 Eigenvalues --- 0.15675 0.15742 0.15971 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16003 Eigenvalues --- 0.16007 0.16049 0.16069 0.16581 0.16939 Eigenvalues --- 0.17508 0.18585 0.19195 0.22018 0.22394 Eigenvalues --- 0.22805 0.22956 0.23494 0.23618 0.24028 Eigenvalues --- 0.24161 0.24596 0.24899 0.24959 0.24981 Eigenvalues --- 0.25012 0.25120 0.25389 0.25875 0.26947 Eigenvalues --- 0.27709 0.28537 0.29404 0.29612 0.30144 Eigenvalues --- 0.30655 0.32140 0.32649 0.33610 0.34944 Eigenvalues --- 0.34960 0.34983 0.35091 0.35228 0.35582 Eigenvalues --- 0.35855 0.35930 0.35946 0.35997 0.36044 Eigenvalues --- 0.36079 0.36148 0.36229 0.36370 0.36463 Eigenvalues --- 0.36480 0.40592 0.41471 0.42143 0.42886 Eigenvalues --- 0.43484 0.44158 0.45449 0.46116 0.46421 Eigenvalues --- 0.46943 0.47319 0.47901 0.48075 0.48271 Eigenvalues --- 0.48660 0.48843 0.49091 0.49712 0.52642 Eigenvalues --- 0.53536 0.53888 0.55679 0.57453 0.60317 Eigenvalues --- 0.62755 0.65968 1.28681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.50123172D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.60260 -1.35059 -0.07600 -0.16796 0.04893 RFO-DIIS coefs: -0.05698 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00146581 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29776 -0.00001 0.00025 -0.00013 0.00012 3.29788 R2 3.23500 -0.00001 -0.00004 -0.00001 -0.00006 3.23494 R3 2.55766 -0.00000 0.00005 -0.00003 0.00002 2.55769 R4 2.52935 0.00003 -0.00007 0.00008 0.00001 2.52936 R5 2.65416 0.00001 -0.00010 0.00007 -0.00004 2.65412 R6 1.83602 -0.00000 -0.00001 -0.00000 -0.00001 1.83602 R7 2.55090 -0.00000 -0.00004 0.00001 -0.00004 2.55086 R8 2.72909 0.00001 -0.00006 0.00006 -0.00000 2.72908 R9 2.53242 -0.00002 0.00001 -0.00004 -0.00003 2.53239 R10 2.44482 0.00001 -0.00007 0.00004 -0.00003 2.44479 R11 2.59855 0.00000 0.00008 -0.00002 0.00006 2.59861 R12 2.49550 -0.00000 -0.00002 0.00000 -0.00001 2.49549 R13 2.49314 0.00001 -0.00002 0.00003 0.00001 2.49314 R14 2.55401 0.00000 0.00006 -0.00001 0.00005 2.55406 R15 2.19045 -0.00000 0.00001 -0.00001 0.00001 2.19045 R16 2.93662 -0.00001 0.00012 -0.00010 0.00002 2.93664 R17 2.91660 0.00000 -0.00008 0.00002 -0.00006 2.91654 R18 2.88442 0.00000 0.00001 -0.00000 0.00001 2.88443 R19 2.88382 -0.00001 -0.00002 -0.00001 -0.00003 2.88379 R20 2.83400 -0.00000 -0.00002 0.00001 -0.00002 2.83398 R21 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 -0.00001 0.00001 0.00001 2.05179 R24 2.62584 0.00000 -0.00010 0.00003 -0.00007 2.62577 R25 2.63067 -0.00000 0.00009 -0.00004 0.00005 2.63072 R26 2.05390 -0.00000 0.00000 -0.00001 -0.00000 2.05390 R27 2.05748 0.00000 -0.00001 0.00002 0.00000 2.05748 R28 2.05702 0.00000 0.00000 0.00000 0.00001 2.05703 R29 2.60804 0.00001 0.00003 0.00001 0.00004 2.60808 R30 2.62269 0.00000 -0.00008 0.00004 -0.00004 2.62265 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58584 0.00000 -0.00003 0.00002 -0.00001 2.58583 R33 2.77135 -0.00000 -0.00002 0.00000 -0.00002 2.77133 R34 2.61443 -0.00001 -0.00003 -0.00002 -0.00005 2.61437 R35 2.03871 -0.00000 0.00001 -0.00001 -0.00000 2.03870 R36 2.61209 -0.00000 0.00008 -0.00003 0.00005 2.61214 R37 2.04012 -0.00000 0.00001 -0.00001 -0.00000 2.04012 R38 2.03558 0.00000 -0.00000 0.00001 0.00000 2.03558 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64246 0.00000 0.00001 0.00000 0.00001 2.64247 R41 2.64236 -0.00001 0.00001 -0.00003 -0.00002 2.64234 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61021 0.00000 0.00002 -0.00000 0.00002 2.61023 R44 2.04274 -0.00000 -0.00002 0.00001 -0.00001 2.04272 R45 2.61179 0.00001 -0.00001 0.00002 0.00001 2.61180 R46 2.04063 0.00000 -0.00001 0.00001 -0.00000 2.04063 R47 2.64284 -0.00001 -0.00001 -0.00001 -0.00002 2.64282 R48 2.04153 -0.00000 -0.00001 -0.00000 -0.00001 2.04152 R49 2.64069 -0.00000 0.00001 -0.00001 0.00000 2.64069 R50 2.04172 -0.00000 -0.00001 -0.00000 -0.00001 2.04171 R51 2.69741 0.00001 -0.00002 0.00003 0.00000 2.69741 A1 1.55873 0.00000 -0.00005 0.00003 -0.00002 1.55870 A2 1.86668 -0.00001 0.00003 -0.00002 0.00001 1.86669 A3 2.09230 0.00001 -0.00011 0.00007 -0.00004 2.09226 A4 1.91172 0.00001 0.00001 0.00004 0.00004 1.91176 A5 2.26981 -0.00002 0.00019 -0.00011 0.00008 2.26989 A6 1.95538 -0.00000 0.00004 -0.00002 0.00002 1.95540 A7 1.78931 -0.00001 0.00002 -0.00005 -0.00003 1.78928 A8 1.79069 -0.00001 0.00001 -0.00004 -0.00004 1.79065 A9 1.87176 -0.00000 0.00008 -0.00003 0.00004 1.87181 A10 1.89742 -0.00000 0.00004 -0.00005 -0.00001 1.89741 A11 1.93023 0.00000 0.00004 0.00005 0.00009 1.93032 A12 1.92127 0.00000 -0.00002 0.00000 -0.00002 1.92126 A13 1.91047 0.00000 -0.00013 0.00005 -0.00008 1.91039 A14 1.93175 -0.00000 -0.00000 -0.00002 -0.00002 1.93173 A15 1.93685 -0.00000 0.00003 0.00000 0.00003 1.93688 A16 1.94651 -0.00000 -0.00000 0.00001 0.00000 1.94652 A17 1.85431 0.00000 -0.00011 0.00002 -0.00009 1.85422 A18 1.92192 0.00000 -0.00008 0.00007 -0.00001 1.92191 A19 1.91671 -0.00000 0.00008 -0.00005 0.00004 1.91674 A20 1.88560 -0.00000 0.00010 -0.00006 0.00004 1.88564 A21 1.92948 0.00001 -0.00008 0.00003 -0.00004 1.92944 A22 1.90286 -0.00000 -0.00003 0.00002 -0.00001 1.90285 A23 1.88154 -0.00001 0.00011 -0.00009 0.00002 1.88156 A24 1.88794 -0.00000 0.00008 -0.00002 0.00007 1.88800 A25 1.95350 0.00000 -0.00003 0.00004 0.00001 1.95351 A26 1.90804 -0.00000 -0.00006 0.00001 -0.00005 1.90800 A27 2.14008 -0.00001 0.00008 -0.00009 -0.00001 2.14006 A28 2.10961 0.00001 -0.00004 0.00008 0.00004 2.10965 A29 2.03350 -0.00000 -0.00004 0.00001 -0.00003 2.03347 A30 1.91297 0.00000 0.00001 0.00001 0.00002 1.91299 A31 1.93028 0.00000 0.00002 0.00001 0.00003 1.93031 A32 1.92270 0.00000 -0.00002 0.00001 -0.00001 1.92269 A33 1.90282 -0.00000 0.00002 -0.00003 -0.00001 1.90281 A34 1.89865 -0.00000 -0.00003 0.00001 -0.00002 1.89863 A35 1.89596 -0.00000 0.00000 -0.00001 -0.00000 1.89595 A36 1.98655 0.00000 -0.00003 0.00001 -0.00002 1.98653 A37 2.11879 -0.00001 0.00003 -0.00005 -0.00002 2.11876 A38 2.17781 0.00001 0.00001 0.00003 0.00004 2.17786 A39 2.07513 -0.00000 -0.00000 -0.00002 -0.00003 2.07510 A40 2.04786 -0.00000 -0.00004 0.00002 -0.00002 2.04784 A41 2.16017 0.00000 0.00004 -0.00000 0.00004 2.16021 A42 2.12902 -0.00000 0.00000 -0.00001 -0.00001 2.12901 A43 2.05669 0.00001 -0.00006 0.00008 0.00002 2.05671 A44 2.09745 -0.00001 0.00006 -0.00007 -0.00001 2.09744 A45 1.99955 -0.00000 -0.00005 0.00001 -0.00004 1.99951 A46 2.07263 0.00000 0.00003 -0.00001 0.00002 2.07265 A47 2.21099 0.00000 0.00002 0.00000 0.00002 2.21101 A48 2.04467 -0.00001 0.00001 -0.00003 -0.00002 2.04465 A49 2.11431 -0.00000 -0.00002 -0.00000 -0.00003 2.11429 A50 2.12420 0.00001 0.00001 0.00003 0.00005 2.12425 A51 2.06809 -0.00000 0.00003 -0.00001 0.00002 2.06811 A52 2.12336 -0.00000 0.00000 -0.00001 -0.00001 2.12334 A53 2.09174 0.00000 -0.00003 0.00003 -0.00001 2.09173 A54 1.92739 0.00000 -0.00001 0.00001 -0.00000 1.92739 A55 2.14061 -0.00000 -0.00014 0.00004 -0.00010 2.14051 A56 2.21517 0.00000 0.00015 -0.00005 0.00010 2.21528 A57 1.92455 0.00000 0.00009 -0.00003 0.00007 1.92462 A58 2.10884 -0.00000 -0.00008 -0.00000 -0.00008 2.10876 A59 2.24979 0.00000 -0.00001 0.00003 0.00002 2.24981 A60 2.06792 -0.00000 0.00005 -0.00002 0.00004 2.06795 A61 2.08435 -0.00001 0.00000 -0.00003 -0.00003 2.08432 A62 2.13092 0.00001 -0.00006 0.00005 -0.00001 2.13091 A63 2.12623 0.00000 0.00001 0.00001 0.00002 2.12624 A64 2.08155 0.00001 0.00002 0.00001 0.00003 2.08158 A65 2.07540 -0.00001 -0.00003 -0.00002 -0.00004 2.07536 A66 2.00543 0.00001 -0.00003 0.00005 0.00002 2.00545 A67 2.12273 -0.00000 0.00003 -0.00001 0.00002 2.12275 A68 2.15501 -0.00001 -0.00000 -0.00004 -0.00004 2.15497 A69 2.10833 0.00000 0.00001 0.00001 0.00002 2.10835 A70 2.09846 0.00000 0.00003 0.00001 0.00003 2.09849 A71 2.07637 -0.00000 -0.00004 -0.00001 -0.00005 2.07631 A72 2.10747 0.00000 0.00003 0.00001 0.00004 2.10752 A73 2.07130 0.00000 -0.00000 0.00002 0.00002 2.07131 A74 2.10441 -0.00001 -0.00003 -0.00003 -0.00006 2.10436 A75 2.09128 0.00000 -0.00001 0.00001 -0.00000 2.09128 A76 2.10158 -0.00000 -0.00000 -0.00001 -0.00002 2.10156 A77 2.09032 0.00000 0.00001 0.00001 0.00002 2.09034 A78 2.09193 -0.00000 -0.00001 -0.00000 -0.00001 2.09192 A79 2.10129 -0.00000 0.00001 -0.00001 0.00000 2.10129 A80 2.08996 0.00000 0.00000 0.00001 0.00001 2.08998 A81 2.09195 -0.00000 0.00001 -0.00001 -0.00000 2.09194 A82 2.09423 0.00000 -0.00003 0.00002 -0.00001 2.09422 A83 2.09701 -0.00000 0.00002 -0.00001 0.00001 2.09702 A84 3.14081 0.00000 -0.00031 0.00036 0.00005 3.14086 A85 3.14181 -0.00001 0.00083 -0.00108 -0.00025 3.14156 D1 0.00551 -0.00000 0.00012 -0.00015 -0.00004 0.00547 D2 -3.12702 -0.00000 0.00009 -0.00005 0.00004 -3.12698 D3 -0.00521 0.00000 -0.00009 0.00013 0.00004 -0.00518 D4 3.13431 0.00000 0.00029 0.00003 0.00032 3.13463 D5 -2.87107 -0.00000 -0.00007 -0.00004 -0.00011 -2.87118 D6 -0.79423 -0.00000 -0.00003 -0.00008 -0.00011 -0.79434 D7 1.33002 -0.00000 0.00002 -0.00011 -0.00009 1.32993 D8 3.02523 -0.00000 0.00078 -0.00029 0.00049 3.02573 D9 0.01586 -0.00001 0.00018 -0.00030 -0.00012 0.01574 D10 -1.01598 -0.00000 0.00002 -0.00009 -0.00007 -1.01605 D11 1.05726 -0.00000 0.00006 -0.00008 -0.00002 1.05724 D12 3.12684 -0.00000 0.00003 -0.00010 -0.00007 3.12677 D13 1.96258 0.00000 0.00074 -0.00006 0.00067 1.96326 D14 -2.24736 0.00000 0.00078 -0.00005 0.00072 -2.24664 D15 -0.17778 0.00000 0.00075 -0.00007 0.00067 -0.17711 D16 -0.02241 0.00001 -0.00021 0.00031 0.00010 -0.02230 D17 3.12389 -0.00000 -0.00038 0.00011 -0.00027 3.12361 D18 -3.01412 0.00000 -0.00086 0.00028 -0.00057 -3.01469 D19 0.13218 -0.00001 -0.00104 0.00008 -0.00095 0.13123 D20 -0.00413 0.00000 -0.00011 0.00013 0.00002 -0.00411 D21 3.12804 0.00000 -0.00008 0.00002 -0.00005 3.12799 D22 -0.00005 -0.00000 0.00003 -0.00003 0.00001 -0.00004 D23 -3.13603 -0.00000 -0.00006 -0.00010 -0.00016 -3.13618 D24 -0.00470 0.00000 -0.00011 0.00020 0.00010 -0.00460 D25 3.13129 0.00000 -0.00004 0.00009 0.00005 3.13134 D26 0.01802 -0.00000 0.00013 -0.00017 -0.00004 0.01798 D27 -3.12852 0.00000 0.00032 0.00004 0.00036 -3.12816 D28 -0.00815 -0.00000 -0.00001 -0.00003 -0.00004 -0.00818 D29 3.13916 0.00000 -0.00008 0.00009 0.00001 3.13918 D30 -0.90717 -0.00000 0.00014 -0.00044 -0.00030 -0.90747 D31 1.24263 -0.00000 0.00005 -0.00035 -0.00029 1.24234 D32 -2.98994 -0.00000 0.00010 -0.00040 -0.00030 -2.99024 D33 -2.96858 -0.00000 0.00006 -0.00036 -0.00030 -2.96888 D34 -0.81878 0.00000 -0.00003 -0.00026 -0.00029 -0.81907 D35 1.23184 0.00000 0.00001 -0.00032 -0.00031 1.23153 D36 1.18758 -0.00000 0.00016 -0.00037 -0.00021 1.18737 D37 -2.94580 0.00000 0.00007 -0.00028 -0.00021 -2.94601 D38 -0.89519 -0.00000 0.00011 -0.00033 -0.00022 -0.89541 D39 1.28839 0.00000 -0.00001 0.00013 0.00012 1.28852 D40 -0.79389 0.00000 0.00002 0.00010 0.00012 -0.79377 D41 -2.89701 0.00000 0.00006 0.00007 0.00013 -2.89688 D42 -2.94928 0.00000 0.00010 0.00006 0.00016 -2.94912 D43 1.25163 -0.00000 0.00013 0.00003 0.00016 1.25178 D44 -0.85150 -0.00000 0.00016 0.00000 0.00017 -0.85133 D45 -0.83493 0.00000 -0.00009 0.00012 0.00003 -0.83490 D46 -2.91721 -0.00000 -0.00005 0.00008 0.00003 -2.91718 D47 1.26285 -0.00000 -0.00002 0.00006 0.00004 1.26289 D48 -3.03378 0.00000 -0.00034 0.00029 -0.00005 -3.03383 D49 0.10992 0.00000 -0.00015 0.00020 0.00005 0.10997 D50 1.19085 0.00000 -0.00038 0.00027 -0.00011 1.19074 D51 -1.94864 0.00000 -0.00018 0.00018 -0.00001 -1.94865 D52 -0.92988 0.00000 -0.00026 0.00025 -0.00002 -0.92990 D53 2.21382 0.00000 -0.00007 0.00015 0.00008 2.21390 D54 1.12862 -0.00000 0.00009 -0.00009 -0.00000 1.12862 D55 -0.96983 0.00000 0.00005 -0.00006 -0.00002 -0.96985 D56 -3.06601 0.00000 0.00004 -0.00007 -0.00002 -3.06604 D57 -1.03527 -0.00000 0.00013 -0.00015 -0.00002 -1.03529 D58 -3.13372 -0.00000 0.00009 -0.00012 -0.00003 -3.13375 D59 1.05329 -0.00000 0.00009 -0.00013 -0.00004 1.05324 D60 -3.10960 -0.00000 0.00001 -0.00009 -0.00008 -3.10968 D61 1.07513 0.00000 -0.00003 -0.00006 -0.00009 1.07504 D62 -1.02105 -0.00000 -0.00003 -0.00007 -0.00010 -1.02115 D63 1.85392 0.00000 -0.00035 0.00016 -0.00019 1.85373 D64 -1.27757 0.00000 -0.00039 0.00028 -0.00011 -1.27768 D65 -2.27098 0.00000 -0.00038 0.00022 -0.00016 -2.27114 D66 0.88071 0.00000 -0.00041 0.00034 -0.00008 0.88063 D67 -0.17771 0.00000 -0.00027 0.00017 -0.00010 -0.17781 D68 2.97398 0.00000 -0.00030 0.00028 -0.00002 2.97396 D69 0.00670 0.00000 0.00002 -0.00003 -0.00001 0.00669 D70 3.14038 -0.00000 0.00012 -0.00005 0.00007 3.14045 D71 -3.13692 0.00000 -0.00016 0.00006 -0.00010 -3.13702 D72 -0.00323 0.00000 -0.00007 0.00004 -0.00003 -0.00326 D73 3.14074 0.00000 -0.00012 0.00008 -0.00004 3.14069 D74 0.00608 0.00000 -0.00018 0.00015 -0.00003 0.00605 D75 0.00113 -0.00000 0.00006 -0.00001 0.00005 0.00117 D76 -3.13353 0.00000 -0.00000 0.00006 0.00006 -3.13347 D77 3.13663 -0.00000 0.00014 -0.00007 0.00007 3.13670 D78 -0.00167 -0.00000 0.00012 -0.00005 0.00007 -0.00160 D79 0.00283 -0.00000 0.00005 -0.00005 0.00000 0.00283 D80 -3.13547 -0.00000 0.00003 -0.00004 -0.00001 -3.13548 D81 0.00119 -0.00000 -0.00003 -0.00001 -0.00004 0.00116 D82 -3.14099 0.00000 0.00004 -0.00001 0.00004 -3.14096 D83 3.13569 -0.00000 0.00003 -0.00008 -0.00005 3.13564 D84 -0.00649 -0.00000 0.00010 -0.00008 0.00002 -0.00647 D85 0.00418 -0.00000 0.00006 -0.00009 -0.00003 0.00414 D86 -3.13513 -0.00000 -0.00037 0.00002 -0.00034 -3.13548 D87 3.13964 -0.00000 0.00016 -0.00001 0.00014 3.13978 D88 0.00032 -0.00000 -0.00027 0.00010 -0.00017 0.00016 D89 -3.02917 -0.00001 -0.00199 -0.00025 -0.00223 -3.03140 D90 0.11266 -0.00001 -0.00202 -0.00024 -0.00226 0.11041 D91 0.11879 -0.00001 -0.00209 -0.00033 -0.00242 0.11637 D92 -3.02256 -0.00001 -0.00212 -0.00032 -0.00244 -3.02500 D93 3.14140 0.00000 -0.00002 0.00001 -0.00001 3.14139 D94 -0.00028 -0.00000 -0.00002 0.00003 0.00001 -0.00027 D95 -0.00350 -0.00000 -0.00001 0.00000 -0.00000 -0.00350 D96 3.13800 -0.00000 0.00000 0.00002 0.00002 3.13802 D97 3.13986 0.00000 0.00002 0.00001 0.00003 3.13989 D98 -0.00165 0.00000 0.00001 -0.00000 0.00001 -0.00164 D99 -0.00115 -0.00000 -0.00006 0.00001 -0.00004 -0.00120 D100 3.14053 -0.00000 -0.00006 -0.00000 -0.00007 3.14046 D101 -3.13724 -0.00000 -0.00013 -0.00002 -0.00015 -3.13739 D102 0.01341 -0.00000 -0.00028 -0.00004 -0.00033 0.01308 D103 0.00411 -0.00000 -0.00010 -0.00003 -0.00013 0.00398 D104 -3.12842 -0.00000 -0.00025 -0.00005 -0.00030 -3.12873 D105 3.13822 0.00000 0.00011 0.00002 0.00013 3.13835 D106 -0.00117 0.00000 0.00012 0.00002 0.00014 -0.00103 D107 -0.00314 0.00000 0.00008 0.00003 0.00011 -0.00303 D108 3.14065 0.00000 0.00009 0.00003 0.00012 3.14077 D109 -0.00242 0.00000 0.00005 0.00000 0.00005 -0.00237 D110 -3.13958 -0.00000 -0.00003 0.00001 -0.00002 -3.13960 D111 3.13023 0.00000 0.00020 0.00002 0.00022 3.13045 D112 -0.00693 0.00000 0.00012 0.00003 0.00015 -0.00678 D113 0.00050 -0.00000 -0.00002 0.00001 -0.00002 0.00049 D114 -3.14007 -0.00000 -0.00005 -0.00001 -0.00005 -3.14012 D115 3.13985 -0.00000 -0.00003 0.00001 -0.00002 3.13983 D116 -0.00073 -0.00000 -0.00006 -0.00000 -0.00006 -0.00079 D117 -0.00029 0.00000 0.00001 0.00003 0.00005 -0.00024 D118 -3.13991 0.00000 -0.00004 0.00005 0.00001 -3.13991 D119 3.13690 0.00000 0.00009 0.00003 0.00012 3.13702 D120 -0.00272 0.00000 0.00004 0.00004 0.00008 -0.00264 D121 0.00124 -0.00000 -0.00002 -0.00004 -0.00006 0.00118 D122 3.14086 -0.00000 0.00003 -0.00005 -0.00002 3.14084 D123 -3.14137 -0.00000 -0.00000 -0.00003 -0.00003 -3.14139 D124 -0.00174 -0.00000 0.00005 -0.00004 0.00001 -0.00173 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.009864 0.000006 NO RMS Displacement 0.001466 0.000004 NO Predicted change in Energy=-6.988353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735235 -1.589844 2.606009 2 9 0 -3.552923 -0.920810 1.743577 3 9 0 -6.929583 -0.949398 -1.487585 4 8 0 -0.781634 0.294165 -1.226205 5 7 0 -2.161385 1.985998 0.794822 6 7 0 1.557133 -1.053164 0.243931 7 7 0 -1.950115 2.721689 -0.317041 8 7 0 -3.767470 3.466264 0.785918 9 7 0 8.635162 0.817543 -1.740428 10 6 0 -1.499608 -0.194199 -0.122286 11 6 0 -0.867818 -1.558323 0.271336 12 6 0 -1.361048 0.809542 1.041878 13 6 0 -2.967963 -0.399703 -0.484945 14 6 0 -0.772935 -2.485384 -0.937108 15 6 0 0.485769 -1.379313 0.891648 16 6 0 -3.928518 -0.755868 0.453769 17 6 0 -3.409611 -0.237756 -1.795179 18 6 0 2.648485 -0.944259 1.073423 19 6 0 -5.261865 -0.946440 0.152692 20 6 0 -4.738737 -0.419793 -2.150710 21 6 0 -3.254738 2.433634 1.427302 22 6 0 2.387860 -1.197741 2.392603 23 6 0 -5.642679 -0.771053 -1.165717 24 6 0 3.942537 -0.573208 0.491663 25 6 0 -2.938188 3.596712 -0.273307 26 6 0 5.117884 -0.570157 1.249217 27 6 0 4.006982 -0.211597 -0.857496 28 6 0 6.324786 -0.212160 0.680761 29 6 0 5.209673 0.147198 -1.436300 30 6 0 6.377621 0.149730 -0.669095 31 6 0 7.623253 0.518321 -1.260734 32 1 0 -1.528211 -1.995177 1.021743 33 1 0 -0.314775 1.101233 1.116043 34 1 0 -1.682515 0.381674 1.986583 35 1 0 -0.089166 -2.062425 -1.668453 36 1 0 -1.750616 -2.614560 -1.398498 37 1 0 -0.400382 -3.461795 -0.632595 38 1 0 -1.003726 1.235891 -1.314491 39 1 0 -2.679579 0.031480 -2.543731 40 1 0 -5.973217 -1.217483 0.917152 41 1 0 -5.075425 -0.293380 -3.168629 42 1 0 -3.626065 1.985408 2.333688 43 1 0 3.061775 -1.174156 3.231365 44 1 0 -3.055927 4.353782 -1.030092 45 1 0 5.094713 -0.857453 2.291045 46 1 0 3.097203 -0.215992 -1.439189 47 1 0 7.229334 -0.213774 1.271432 48 1 0 5.252616 0.426915 -2.479005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424895 0.000000 3 F 8.713043 4.673656 0.000000 4 O 4.531694 4.239788 6.277901 0.000000 5 N 4.945448 3.359471 6.046623 2.974989 0.000000 6 N 2.557921 5.327207 8.662175 3.073504 4.833980 7 N 5.860431 4.481399 6.296202 2.843378 1.349859 8 N 7.010800 4.495504 5.887771 4.798548 2.184210 9 N 9.332517 12.794904 15.666758 9.445337 11.151601 10 C 3.792881 2.868014 5.649690 1.404501 2.456073 11 C 2.832221 3.127891 6.341103 2.383646 3.809142 12 C 3.549361 2.879378 6.364012 2.396984 1.444169 13 C 4.968311 2.362211 4.123335 2.410591 2.824878 14 C 3.953511 4.166809 6.369191 2.794557 4.992057 15 C 1.745162 4.152956 7.799553 2.981970 4.282770 16 C 5.203676 1.353470 3.579484 3.718569 3.279771 17 C 6.195027 3.606923 3.604338 2.740973 3.634729 18 C 2.534980 6.237557 9.914544 4.311345 5.639049 19 C 6.511370 2.334963 2.339189 4.849012 4.315610 20 C 7.345731 4.101541 2.349473 4.125906 4.594205 21 C 5.787712 3.382490 5.783248 4.211255 1.340085 22 C 1.711858 5.982544 10.096152 5.036591 5.777952 23 C 7.454806 3.585177 1.338480 4.976757 4.854323 24 C 3.973764 7.607236 11.057213 5.101098 6.625656 25 C 6.977454 4.985351 6.170318 4.057777 2.082960 26 C 4.699815 8.691965 12.360234 6.455935 7.728400 27 C 4.959815 8.026253 10.979518 4.829347 6.753395 28 C 6.070229 9.959965 13.450782 7.375235 8.766984 29 C 6.275204 9.382715 12.188794 5.996791 7.917802 30 C 6.751959 10.275347 13.377582 7.182352 8.856047 31 C 8.175625 11.662070 14.628421 8.407946 10.105371 32 H 2.792379 2.403074 6.046917 3.294197 4.037593 33 H 3.250295 3.868857 7.398625 2.521000 2.072670 34 H 3.180580 2.292148 6.432210 3.337850 2.055107 35 H 4.378812 4.994281 6.932738 2.495720 5.172190 36 H 4.823440 3.998717 5.440809 3.070716 5.113171 37 H 3.909269 4.694817 7.047951 3.821644 5.900601 38 H 5.136058 4.527863 6.318325 0.971579 2.520326 39 H 6.388229 4.477789 4.487772 2.325311 3.903153 40 H 6.927786 2.574648 2.601782 5.816493 4.980694 41 H 8.294036 5.180873 2.587309 4.749195 5.421820 42 H 5.646018 2.966426 5.841956 4.860445 2.124475 43 H 2.444719 6.784683 11.051979 6.066110 6.573029 44 H 7.932265 5.980097 6.583178 4.657397 3.120403 45 H 4.431777 8.665180 12.604372 6.944691 7.935670 46 H 4.881598 7.406143 10.053690 3.918036 6.123097 47 H 6.771114 10.815724 14.443970 8.406653 9.656695 48 H 7.094464 9.858198 12.299721 6.164358 8.253248 6 7 8 9 10 6 N 0.000000 7 N 5.183145 0.000000 8 N 7.005025 2.252485 0.000000 9 N 7.585230 10.848958 12.931490 0.000000 10 C 3.196186 2.956906 4.400798 10.312884 0.000000 11 C 2.477161 4.453769 5.824024 9.999928 1.554005 12 C 3.552770 2.418671 3.593683 10.376198 1.543364 13 C 4.629769 3.287444 4.147288 11.734156 1.526374 14 C 2.979149 5.374370 6.881728 10.003346 2.538015 15 C 1.293728 4.920639 6.448321 8.841188 2.524734 16 C 5.497707 4.074510 4.238237 12.850532 2.558693 17 C 5.430600 3.615707 4.528784 12.091038 2.539406 18 C 1.375124 6.043152 7.791011 6.845583 4.381665 19 C 6.820443 4.964223 4.701717 14.135872 3.846564 20 C 6.765607 4.583411 4.966747 13.437280 3.828492 21 C 6.059062 2.197214 1.319315 12.410318 3.519547 22 C 2.308204 6.443767 7.888122 7.757068 4.737528 23 C 7.341934 5.153109 5.027936 14.377436 4.311212 24 C 2.445789 6.799537 8.709083 5.379325 5.489766 25 C 6.488204 1.320555 1.351548 11.992442 4.057503 26 C 3.731333 7.952738 9.770203 4.820262 6.768573 27 C 2.814807 6.662077 8.756117 4.822732 5.555482 28 C 4.860928 8.836123 10.742229 3.501468 7.865517 29 C 4.195842 7.690469 9.825658 3.503688 6.845264 30 C 5.051502 8.722965 10.772156 2.586546 7.903672 31 C 6.444485 9.868878 11.942685 1.159138 9.221190 32 H 3.318393 4.921298 5.907388 10.901153 2.133809 33 H 2.984300 2.711816 4.198030 9.399004 2.148356 34 H 3.948534 3.294535 3.911947 10.978845 2.193721 35 H 2.717742 5.308220 7.079567 9.187670 2.805397 36 H 4.009581 5.448386 6.768737 10.943520 2.747703 37 H 3.225162 6.382532 7.832461 10.058881 3.485096 38 H 3.771797 2.024390 4.126084 9.657359 1.926762 39 H 5.186255 3.567561 4.905895 11.370424 2.703083 40 H 7.562169 5.764170 5.178805 14.986954 4.705392 41 H 7.497577 5.195166 5.611070 13.829465 4.698564 42 H 6.361254 3.221380 2.146747 12.973050 3.912073 43 H 3.347140 7.272403 8.611173 7.729698 5.745738 44 H 7.220701 2.096422 2.142866 12.234832 4.891868 45 H 4.091876 8.321177 9.974880 5.620780 7.053307 46 H 2.430137 5.946815 8.101472 5.641624 4.781777 47 H 5.825307 9.767419 11.606382 3.480125 8.839529 48 H 4.823029 7.862532 10.062769 3.484208 7.178610 11 12 13 14 15 11 C 0.000000 12 C 2.538464 0.000000 13 C 2.514949 2.525003 0.000000 14 C 1.526035 3.888291 3.061481 0.000000 15 C 1.499678 2.867820 3.844855 2.480339 0.000000 16 C 3.169400 3.064031 1.389498 3.857910 4.479548 17 C 3.532010 3.652717 1.392118 3.569339 4.867873 18 C 3.658525 4.376433 5.854018 4.257160 2.213516 19 C 4.438031 4.369268 2.442845 4.868933 5.811087 20 C 4.706013 4.807563 2.431217 4.633258 6.121445 21 C 4.792637 2.524339 3.430266 5.995542 5.368136 22 C 3.902466 4.461833 6.132046 4.768189 2.429770 23 C 5.048189 5.069924 2.784863 5.167747 6.493121 24 C 4.915132 5.508425 6.981323 5.285214 3.571980 25 C 5.581886 3.461994 4.002125 6.490058 6.151539 26 C 6.145028 6.627452 8.271475 6.568856 4.715833 27 C 5.181854 5.784989 6.987420 5.293775 4.101464 28 C 7.328939 7.761850 9.367455 7.626447 5.958258 29 C 6.539169 7.053683 8.250933 6.555248 5.483142 30 C 7.503216 7.952973 9.363532 7.625360 6.283933 31 C 8.874569 9.279250 10.659196 8.923169 7.692687 32 H 1.090904 2.809768 2.624602 2.155886 2.110055 33 H 2.844754 1.088701 3.443163 4.158024 2.616168 34 H 2.714663 1.085762 2.893333 4.194679 3.000236 35 H 2.150162 4.148708 3.528854 1.086876 2.711330 36 H 2.164096 4.222757 2.687398 1.088773 3.431039 37 H 2.158423 4.687329 3.998834 1.088531 2.728610 38 H 3.215735 2.421142 2.687292 3.747475 3.731614 39 H 3.706016 3.898782 2.123130 3.542758 4.879713 40 H 5.157358 5.039493 3.415581 5.664697 6.461064 41 H 5.580088 5.722010 3.413921 5.319397 6.970795 42 H 4.941584 2.860374 3.750540 6.231087 5.505271 43 H 4.934679 5.318860 7.125200 5.813818 3.485996 44 H 6.436965 4.441543 4.785450 7.210748 7.007501 45 H 6.334211 6.783520 8.539461 6.892055 4.844895 46 H 4.522073 5.204173 6.142521 4.514443 3.688592 47 H 8.268729 8.654163 10.349120 8.606636 6.854078 48 H 6.997518 7.502238 8.499264 6.867765 6.111186 16 17 18 19 20 16 C 0.000000 17 C 2.365476 0.000000 18 C 6.608814 6.740071 0.000000 19 C 1.380137 2.779799 7.963754 0.000000 20 C 2.748220 1.387845 8.077198 2.420058 0.000000 21 C 3.402156 4.188639 6.810538 4.132564 4.811077 22 C 6.622005 7.215938 1.368362 7.974876 8.487360 23 C 2.358244 2.380593 8.589945 1.383468 1.382283 24 C 7.873266 7.706897 1.466525 9.218201 9.075802 25 C 4.522648 4.152286 7.324276 5.120662 4.785282 26 C 9.083205 9.060741 2.503755 10.444288 10.427612 27 C 8.061502 7.475680 2.471995 9.352647 8.843265 28 C 10.270218 10.044373 3.768998 11.621897 11.421990 29 C 9.375203 8.635337 3.748290 10.647725 9.990131 30 C 10.406605 9.859418 4.259065 11.719836 11.229112 31 C 11.747616 11.071647 5.686453 13.044905 12.429436 32 H 2.760426 3.816182 4.307190 3.974326 4.780561 33 H 4.116620 4.454898 3.600939 5.440101 5.705841 34 H 2.947549 4.203365 4.620554 4.235420 5.205768 35 H 4.577286 3.790889 4.032730 5.596321 4.954727 36 H 3.410116 2.925546 5.315297 4.185413 3.783080 37 H 4.577113 4.560865 4.306283 5.529710 5.511784 38 H 3.955788 2.861989 4.877892 5.004692 4.170234 39 H 3.341373 1.079706 6.513381 3.859433 2.144351 40 H 2.146767 3.858586 8.627445 1.078835 3.401768 41 H 3.827670 2.159720 8.836143 3.390047 1.079583 42 H 3.337689 4.694343 7.038550 4.003538 5.208920 43 H 7.533538 8.247535 2.209157 8.877672 9.507038 44 H 5.391825 4.668262 8.064386 5.861526 5.184076 45 H 9.208941 9.455410 2.733893 10.575404 10.798956 46 H 7.296267 6.516582 2.654231 8.540589 7.870817 47 H 11.200897 11.072120 4.642951 12.562580 12.449426 48 H 9.710477 8.714562 4.613173 10.925486 10.032538 21 22 23 24 25 21 C 0.000000 22 C 6.779204 0.000000 23 C 4.764035 8.793934 0.000000 24 C 7.856036 2.533898 9.729462 0.000000 25 C 2.084472 7.645956 5.214215 8.081943 0.000000 26 C 8.896926 3.025595 11.030050 1.398334 9.196803 27 C 8.059164 3.762604 9.670779 1.398265 7.942285 28 C 9.966184 4.404675 12.121966 2.416862 10.060837 29 C 9.223571 4.942873 10.894492 2.416952 8.924088 30 C 10.118965 5.206522 12.065741 2.792782 9.940958 31 C 11.367702 6.610679 13.328783 4.220189 11.045159 32 H 4.770717 4.225018 4.817915 5.677330 5.910534 33 H 3.242770 3.770825 6.090849 4.617176 3.878144 34 H 2.644848 4.384901 5.191211 5.898118 4.125565 35 H 6.310237 4.834823 5.723801 4.810249 6.487619 36 H 5.977608 5.788507 4.312872 6.336547 6.423106 37 H 6.866338 4.695962 5.916586 5.335620 7.509465 38 H 3.744206 5.582828 5.056664 5.567814 3.224854 39 H 4.676564 7.180343 3.364959 7.309698 4.234688 40 H 4.580506 8.490286 2.155667 9.945769 5.814212 41 H 5.645714 9.351245 2.135792 9.736513 5.299385 42 H 1.077185 6.804645 4.889851 8.198983 3.141003 43 H 7.494607 1.076215 9.760345 2.939872 8.428729 44 H 3.124944 8.495237 5.742266 8.693070 1.076913 45 H 9.016132 2.730048 11.280437 2.155477 9.536404 46 H 7.455498 4.018661 8.761760 2.137845 7.233391 47 H 10.814289 5.066072 13.112551 3.397097 10.967431 48 H 9.573987 5.880383 11.039353 3.397267 9.055495 26 27 28 29 30 26 C 0.000000 27 C 2.408508 0.000000 28 C 1.381273 2.781807 0.000000 29 C 2.781192 1.382105 2.419620 0.000000 30 C 2.405222 2.405407 1.398522 1.397395 0.000000 31 C 3.709651 3.711171 2.447247 2.448249 1.427408 32 H 6.800957 6.111552 8.060086 7.485375 8.364314 33 H 5.685514 4.929094 6.782201 6.159884 6.991441 34 H 6.906166 6.388359 8.134782 7.698920 8.489536 35 H 6.152482 4.567455 7.076797 5.745783 6.907364 36 H 7.639783 6.262336 8.677958 7.488282 8.616355 37 H 6.507999 5.480806 7.583727 6.718891 7.680220 38 H 6.878119 5.235576 7.732074 6.309233 7.488696 39 H 8.691885 6.900187 9.567408 7.967440 9.249926 40 H 11.114937 10.186538 12.341289 11.509045 12.527117 41 H 11.112944 9.372200 12.032838 10.439268 11.730997 42 H 9.174075 8.560018 10.323803 9.780700 10.604723 43 H 2.919128 4.305662 4.251854 5.305331 5.287825 44 H 9.810791 8.411727 10.572256 9.283345 10.334225 45 H 1.080963 3.393170 2.126617 3.862078 3.379749 46 H 3.381732 1.079853 3.861540 2.143465 3.389386 47 H 2.141430 3.862110 1.080326 3.397226 2.150162 48 H 3.861599 2.142100 3.397365 1.080426 2.149010 31 32 33 34 35 31 C 0.000000 32 H 9.760977 0.000000 33 H 8.306693 3.327022 0.000000 34 H 9.857030 2.569853 1.773786 0.000000 35 H 8.142965 3.051644 4.220551 4.676716 0.000000 36 H 9.884500 2.508120 4.710804 4.521154 1.771481 37 H 8.978563 2.481895 4.887360 4.824542 1.768641 38 H 8.656937 4.021552 2.529878 3.476713 3.441017 39 H 10.393817 4.259765 4.486715 4.651937 3.443950 40 H 13.878767 4.513737 6.118330 4.702245 6.482387 41 H 12.866831 5.747874 6.554933 6.208360 5.499348 42 H 11.900393 4.686923 3.637178 2.543586 6.701623 43 H 6.621971 5.159891 4.588363 5.145714 5.892848 44 H 11.349398 6.844941 4.764334 5.173415 7.097668 45 H 4.571805 6.838762 5.871937 6.896300 6.633414 46 H 4.588702 5.533186 4.461602 5.910907 3.689828 47 H 2.665145 8.940377 7.659437 8.960304 8.100671 48 H 2.666920 8.006334 6.661451 8.248610 5.948819 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.923121 4.785107 0.000000 39 H 3.029201 4.588044 2.402108 0.000000 40 H 5.014421 6.204445 5.974539 4.938185 0.000000 41 H 4.424431 6.190827 4.728132 2.497220 4.284111 42 H 6.213391 6.991129 4.554959 5.338810 4.215946 43 H 6.831508 5.670098 6.557548 8.232159 9.326764 44 H 7.099109 8.263967 3.743482 4.595110 6.583413 45 H 7.972370 6.747321 7.387350 9.198091 11.158686 46 H 5.408895 4.839312 4.352141 5.886635 9.424853 47 H 9.671185 8.508086 8.750532 10.620837 13.245388 48 H 7.711247 7.105469 6.415009 7.942309 11.843025 41 42 43 44 45 41 H 0.000000 42 H 6.129356 0.000000 43 H 10.389884 7.450897 0.000000 44 H 5.499802 4.153224 9.281400 0.000000 45 H 11.556726 9.172549 2.262154 10.228385 0.000000 46 H 8.353969 8.017675 4.767956 7.675363 4.279739 47 H 13.081574 11.126746 4.704489 11.486782 2.451641 48 H 10.376070 10.218703 6.322305 9.303306 4.942461 46 47 48 46 H 0.000000 47 H 4.941860 0.000000 48 H 2.477973 4.287620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891632 0.0624383 0.0605096 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3859250434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3460917177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000021 -0.000076 -0.000027 Rot= 1.000000 -0.000033 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3310 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2794 2595. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054949 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008688 0.000000036 -0.000037108 2 9 -0.000011118 0.000004074 -0.000005868 3 9 -0.000022498 -0.000003356 -0.000007283 4 8 0.000008499 -0.000001212 -0.000020011 5 7 -0.000009350 0.000013104 0.000002312 6 7 0.000023617 0.000012696 -0.000001617 7 7 0.000002424 0.000012744 0.000005661 8 7 -0.000009250 0.000001750 -0.000016702 9 7 -0.000007936 -0.000001302 0.000006131 10 6 -0.000006574 -0.000035943 0.000023994 11 6 -0.000002497 0.000019085 -0.000012824 12 6 -0.000002385 -0.000013571 0.000015676 13 6 0.000006158 0.000005492 -0.000047585 14 6 0.000000614 -0.000002351 0.000001188 15 6 -0.000003763 -0.000007229 0.000038645 16 6 -0.000007606 -0.000010870 0.000025129 17 6 0.000025423 0.000005372 0.000028463 18 6 -0.000018302 0.000002911 -0.000010998 19 6 -0.000004825 -0.000002896 0.000003678 20 6 -0.000027034 -0.000006904 -0.000002795 21 6 0.000028195 -0.000025164 0.000006437 22 6 0.000007355 -0.000013092 0.000010340 23 6 0.000043368 0.000009616 -0.000006113 24 6 0.000001759 -0.000001927 -0.000007515 25 6 -0.000012182 0.000002879 0.000018755 26 6 0.000007914 0.000007165 -0.000004658 27 6 -0.000001382 -0.000002219 0.000001394 28 6 -0.000013359 -0.000003504 0.000002632 29 6 0.000008482 0.000003234 0.000005172 30 6 -0.000002836 0.000000099 0.000000257 31 6 0.000009579 0.000017238 -0.000007295 32 1 0.000010381 -0.000006837 -0.000003170 33 1 0.000001378 -0.000003550 -0.000001339 34 1 -0.000003879 0.000002116 0.000000131 35 1 -0.000000903 0.000004261 -0.000004823 36 1 -0.000000637 0.000001274 -0.000005139 37 1 0.000000525 0.000000767 -0.000006266 38 1 -0.000005211 -0.000000328 0.000002753 39 1 -0.000001205 0.000002620 -0.000004227 40 1 0.000002347 -0.000004410 -0.000002145 41 1 0.000000901 0.000004352 0.000000567 42 1 -0.000004305 0.000004402 0.000007332 43 1 -0.000000292 -0.000003511 -0.000000954 44 1 -0.000002712 0.000000896 0.000005636 45 1 0.000001156 0.000000699 0.000003694 46 1 0.000001106 0.000004839 -0.000001129 47 1 0.000001145 0.000000664 0.000002342 48 1 -0.000001598 0.000005790 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047585 RMS 0.000011971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031530 RMS 0.000006521 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= -6.54D-08 DEPred=-6.99D-08 R= 9.36D-01 Trust test= 9.36D-01 RLast= 5.20D-03 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00154 0.00322 0.00403 0.00514 0.00746 Eigenvalues --- 0.00866 0.01111 0.01329 0.01595 0.01722 Eigenvalues --- 0.01759 0.01845 0.01878 0.02034 0.02105 Eigenvalues --- 0.02117 0.02180 0.02187 0.02203 0.02220 Eigenvalues --- 0.02225 0.02227 0.02238 0.02255 0.02260 Eigenvalues --- 0.02284 0.02290 0.02314 0.02318 0.02331 Eigenvalues --- 0.02420 0.02518 0.02536 0.02637 0.02848 Eigenvalues --- 0.03649 0.03981 0.04907 0.05105 0.05200 Eigenvalues --- 0.05495 0.05624 0.05682 0.05768 0.06041 Eigenvalues --- 0.06113 0.06837 0.08094 0.09278 0.12745 Eigenvalues --- 0.15589 0.15848 0.15968 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16007 0.16051 0.16142 0.16644 0.16965 Eigenvalues --- 0.17791 0.18615 0.19403 0.22017 0.22422 Eigenvalues --- 0.22804 0.23009 0.23497 0.23761 0.24006 Eigenvalues --- 0.24202 0.24669 0.24904 0.24957 0.24979 Eigenvalues --- 0.25026 0.25189 0.25424 0.26012 0.26910 Eigenvalues --- 0.28008 0.28233 0.29254 0.29506 0.30488 Eigenvalues --- 0.30833 0.32523 0.33456 0.34073 0.34951 Eigenvalues --- 0.34963 0.34990 0.35123 0.35236 0.35626 Eigenvalues --- 0.35868 0.35932 0.35981 0.35997 0.36040 Eigenvalues --- 0.36097 0.36146 0.36333 0.36388 0.36474 Eigenvalues --- 0.36537 0.40805 0.41436 0.42142 0.42886 Eigenvalues --- 0.43539 0.44355 0.45299 0.46141 0.46603 Eigenvalues --- 0.47237 0.47601 0.48002 0.48260 0.48619 Eigenvalues --- 0.48842 0.48963 0.49666 0.51074 0.53168 Eigenvalues --- 0.53913 0.54239 0.55905 0.57484 0.60331 Eigenvalues --- 0.63405 0.66084 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.72788747D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19333 0.58687 -0.78709 0.00689 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062918 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00003 0.00008 -0.00011 -0.00003 3.29785 R2 3.23494 0.00000 -0.00003 0.00001 -0.00003 3.23492 R3 2.55769 -0.00001 0.00002 -0.00002 -0.00000 2.55769 R4 2.52936 0.00002 -0.00000 0.00004 0.00004 2.52940 R5 2.65412 0.00002 -0.00002 0.00004 0.00001 2.65414 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00001 1.83601 R7 2.55086 0.00001 -0.00002 0.00001 -0.00001 2.55086 R8 2.72908 0.00002 -0.00001 0.00004 0.00003 2.72911 R9 2.53239 -0.00001 -0.00002 -0.00001 -0.00003 2.53236 R10 2.44479 0.00002 -0.00002 0.00002 0.00001 2.44480 R11 2.59861 -0.00001 0.00003 -0.00003 0.00000 2.59861 R12 2.49549 0.00001 -0.00001 0.00001 0.00000 2.49549 R13 2.49314 0.00001 0.00001 0.00002 0.00002 2.49317 R14 2.55406 -0.00001 0.00003 -0.00003 0.00000 2.55406 R15 2.19045 -0.00001 0.00001 -0.00001 -0.00000 2.19045 R16 2.93664 -0.00001 0.00002 -0.00007 -0.00004 2.93660 R17 2.91654 0.00002 -0.00004 0.00005 0.00001 2.91655 R18 2.88443 -0.00000 -0.00001 -0.00000 -0.00001 2.88442 R19 2.88379 0.00000 -0.00002 0.00001 -0.00002 2.88377 R20 2.83398 0.00000 -0.00001 0.00001 -0.00000 2.83398 R21 2.06151 -0.00000 -0.00000 0.00000 0.00000 2.06151 R22 2.05735 0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62577 0.00003 -0.00004 0.00005 0.00000 2.62577 R25 2.63072 -0.00002 0.00003 -0.00004 -0.00001 2.63071 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05748 0.00000 0.00000 0.00000 0.00001 2.05749 R28 2.05703 -0.00000 0.00001 -0.00000 0.00000 2.05703 R29 2.60808 -0.00000 0.00003 -0.00001 0.00002 2.60810 R30 2.62265 0.00001 -0.00003 0.00003 0.00000 2.62265 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58583 0.00001 -0.00001 0.00002 0.00001 2.58584 R33 2.77133 0.00001 -0.00002 0.00001 -0.00000 2.77133 R34 2.61437 0.00000 -0.00003 0.00001 -0.00002 2.61435 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61214 -0.00002 0.00003 -0.00003 -0.00000 2.61214 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64247 0.00000 0.00001 0.00000 0.00001 2.64248 R41 2.64234 -0.00000 -0.00002 -0.00000 -0.00002 2.64232 R42 2.03507 0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61023 -0.00001 0.00002 -0.00002 -0.00000 2.61023 R44 2.04272 0.00000 -0.00001 0.00001 0.00000 2.04272 R45 2.61180 0.00000 0.00001 0.00000 0.00001 2.61181 R46 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R47 2.64282 0.00000 -0.00001 0.00001 -0.00001 2.64282 R48 2.04152 0.00000 -0.00001 0.00001 -0.00000 2.04152 R49 2.64069 -0.00001 0.00000 -0.00001 -0.00001 2.64069 R50 2.04171 0.00000 -0.00001 0.00000 -0.00000 2.04170 R51 2.69741 0.00001 0.00000 0.00001 0.00001 2.69742 A1 1.55870 0.00001 -0.00002 0.00002 0.00000 1.55870 A2 1.86669 -0.00001 0.00002 -0.00005 -0.00003 1.86667 A3 2.09226 0.00002 -0.00004 0.00007 0.00003 2.09230 A4 1.91176 -0.00000 0.00002 -0.00001 0.00001 1.91177 A5 2.26989 -0.00002 0.00006 -0.00007 -0.00002 2.26987 A6 1.95540 -0.00000 0.00001 -0.00002 -0.00001 1.95539 A7 1.78928 0.00000 -0.00001 -0.00001 -0.00002 1.78926 A8 1.79065 -0.00000 -0.00002 -0.00002 -0.00003 1.79062 A9 1.87181 -0.00001 0.00005 -0.00007 -0.00002 1.87178 A10 1.89741 0.00001 -0.00002 -0.00000 -0.00002 1.89739 A11 1.93032 -0.00001 0.00001 -0.00006 -0.00005 1.93028 A12 1.92126 -0.00000 -0.00001 0.00001 0.00001 1.92127 A13 1.91039 0.00001 -0.00005 0.00007 0.00002 1.91040 A14 1.93173 -0.00000 0.00002 0.00004 0.00006 1.93179 A15 1.93688 -0.00001 0.00003 -0.00001 0.00002 1.93690 A16 1.94652 -0.00000 0.00001 -0.00000 0.00000 1.94652 A17 1.85422 0.00001 -0.00007 0.00005 -0.00002 1.85420 A18 1.92191 0.00001 -0.00002 0.00004 0.00001 1.92192 A19 1.91674 -0.00000 0.00003 -0.00003 0.00001 1.91675 A20 1.88564 -0.00001 0.00003 -0.00006 -0.00003 1.88561 A21 1.92944 0.00002 -0.00004 0.00006 0.00002 1.92946 A22 1.90285 -0.00000 -0.00001 0.00000 -0.00001 1.90284 A23 1.88156 -0.00001 0.00004 -0.00006 -0.00002 1.88154 A24 1.88800 -0.00001 0.00002 -0.00004 -0.00002 1.88798 A25 1.95351 -0.00000 0.00002 0.00002 0.00004 1.95355 A26 1.90800 0.00000 -0.00003 0.00002 -0.00001 1.90798 A27 2.14006 0.00001 0.00002 -0.00001 0.00001 2.14008 A28 2.10965 -0.00001 -0.00000 -0.00001 -0.00001 2.10963 A29 2.03347 0.00000 -0.00002 0.00002 -0.00000 2.03347 A30 1.91299 -0.00000 0.00001 -0.00000 0.00000 1.91300 A31 1.93031 -0.00000 0.00002 -0.00001 0.00001 1.93032 A32 1.92269 0.00000 -0.00000 0.00002 0.00001 1.92270 A33 1.90281 -0.00000 -0.00001 -0.00002 -0.00002 1.90278 A34 1.89863 0.00000 -0.00001 0.00001 -0.00000 1.89862 A35 1.89595 -0.00000 -0.00000 -0.00000 -0.00001 1.89595 A36 1.98653 0.00000 -0.00001 0.00002 0.00001 1.98653 A37 2.11876 -0.00001 -0.00001 -0.00003 -0.00004 2.11872 A38 2.17786 0.00001 0.00002 0.00002 0.00004 2.17789 A39 2.07510 0.00001 -0.00001 0.00002 0.00001 2.07511 A40 2.04784 -0.00001 -0.00002 -0.00000 -0.00002 2.04783 A41 2.16021 -0.00001 0.00003 -0.00002 0.00001 2.16022 A42 2.12901 0.00000 -0.00000 0.00000 -0.00000 2.12901 A43 2.05671 0.00000 0.00000 0.00003 0.00003 2.05674 A44 2.09744 -0.00000 0.00000 -0.00003 -0.00003 2.09741 A45 1.99951 0.00000 -0.00002 0.00001 -0.00001 1.99950 A46 2.07265 -0.00000 0.00001 -0.00001 -0.00000 2.07265 A47 2.21101 0.00000 0.00001 0.00000 0.00002 2.21103 A48 2.04465 -0.00000 -0.00001 -0.00001 -0.00002 2.04463 A49 2.11429 -0.00000 -0.00001 0.00000 -0.00001 2.11427 A50 2.12425 0.00000 0.00002 0.00001 0.00003 2.12428 A51 2.06811 -0.00000 0.00001 -0.00002 -0.00000 2.06810 A52 2.12334 0.00000 -0.00001 0.00000 -0.00001 2.12334 A53 2.09173 0.00000 -0.00000 0.00001 0.00001 2.09174 A54 1.92739 0.00000 -0.00000 0.00002 0.00002 1.92740 A55 2.14051 0.00001 -0.00008 0.00006 -0.00002 2.14049 A56 2.21528 -0.00001 0.00008 -0.00008 0.00001 2.21528 A57 1.92462 -0.00001 0.00004 -0.00003 0.00001 1.92463 A58 2.10876 0.00000 -0.00005 0.00002 -0.00003 2.10873 A59 2.24981 0.00000 0.00001 0.00002 0.00002 2.24983 A60 2.06795 -0.00000 0.00002 -0.00002 0.00000 2.06795 A61 2.08432 -0.00000 -0.00001 -0.00001 -0.00002 2.08430 A62 2.13091 0.00001 -0.00001 0.00003 0.00002 2.13093 A63 2.12624 -0.00000 0.00001 -0.00000 0.00001 2.12625 A64 2.08158 0.00000 0.00001 0.00001 0.00002 2.08160 A65 2.07536 -0.00000 -0.00002 -0.00000 -0.00002 2.07534 A66 2.00545 0.00000 0.00000 0.00002 0.00002 2.00547 A67 2.12275 0.00000 0.00002 -0.00001 0.00001 2.12276 A68 2.15497 -0.00000 -0.00002 -0.00001 -0.00003 2.15494 A69 2.10835 0.00000 0.00001 -0.00000 0.00001 2.10836 A70 2.09849 0.00000 0.00001 0.00001 0.00002 2.09851 A71 2.07631 -0.00000 -0.00002 -0.00000 -0.00003 2.07628 A72 2.10752 -0.00000 0.00002 -0.00000 0.00002 2.10754 A73 2.07131 0.00000 0.00000 0.00001 0.00001 2.07132 A74 2.10436 -0.00000 -0.00003 -0.00001 -0.00003 2.10432 A75 2.09128 0.00000 -0.00000 0.00001 0.00001 2.09129 A76 2.10156 -0.00000 -0.00000 -0.00001 -0.00001 2.10154 A77 2.09034 -0.00000 0.00001 0.00000 0.00001 2.09035 A78 2.09192 0.00000 -0.00001 0.00000 -0.00000 2.09191 A79 2.10129 -0.00000 0.00000 -0.00001 -0.00001 2.10128 A80 2.08998 0.00000 0.00000 0.00001 0.00001 2.08999 A81 2.09194 -0.00000 -0.00000 -0.00001 -0.00001 2.09193 A82 2.09422 0.00000 -0.00001 0.00002 0.00001 2.09423 A83 2.09702 -0.00000 0.00001 -0.00001 -0.00000 2.09702 A84 3.14086 -0.00000 -0.00009 -0.00001 -0.00011 3.14076 A85 3.14156 0.00001 0.00044 -0.00030 0.00013 3.14169 D1 0.00547 -0.00000 0.00004 -0.00004 0.00000 0.00547 D2 -3.12698 -0.00000 0.00006 -0.00009 -0.00002 -3.12700 D3 -0.00518 0.00000 -0.00003 0.00004 0.00001 -0.00517 D4 3.13463 0.00000 0.00013 -0.00002 0.00012 3.13475 D5 -2.87118 0.00000 -0.00009 -0.00006 -0.00015 -2.87133 D6 -0.79434 -0.00000 -0.00008 -0.00009 -0.00017 -0.79450 D7 1.32993 -0.00000 -0.00006 -0.00007 -0.00013 1.32980 D8 3.02573 -0.00001 0.00034 -0.00021 0.00013 3.02585 D9 0.01574 -0.00000 0.00009 -0.00015 -0.00006 0.01568 D10 -1.01605 -0.00000 -0.00004 -0.00001 -0.00005 -1.01610 D11 1.05724 0.00000 -0.00005 -0.00003 -0.00007 1.05716 D12 3.12677 -0.00000 -0.00007 -0.00004 -0.00010 3.12666 D13 1.96326 0.00000 0.00026 -0.00008 0.00018 1.96344 D14 -2.24664 0.00000 0.00025 -0.00009 0.00016 -2.24648 D15 -0.17711 -0.00000 0.00024 -0.00010 0.00013 -0.17698 D16 -0.02230 0.00001 -0.00011 0.00022 0.00011 -0.02219 D17 3.12361 0.00000 -0.00027 0.00019 -0.00008 3.12353 D18 -3.01469 0.00000 -0.00038 0.00028 -0.00011 -3.01480 D19 0.13123 0.00000 -0.00054 0.00024 -0.00030 0.13093 D20 -0.00411 0.00000 -0.00004 0.00002 -0.00001 -0.00412 D21 3.12799 0.00000 -0.00006 0.00008 0.00001 3.12800 D22 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 D23 -3.13618 -0.00000 -0.00003 -0.00004 -0.00007 -3.13625 D24 -0.00460 0.00000 -0.00004 0.00003 -0.00001 -0.00461 D25 3.13134 0.00000 -0.00003 0.00007 0.00004 3.13138 D26 0.01798 -0.00001 0.00008 -0.00019 -0.00011 0.01787 D27 -3.12816 -0.00000 0.00024 -0.00015 0.00010 -3.12807 D28 -0.00818 0.00000 -0.00002 0.00009 0.00007 -0.00811 D29 3.13918 0.00000 -0.00003 0.00006 0.00002 3.13920 D30 -0.90747 0.00000 -0.00000 0.00014 0.00014 -0.90733 D31 1.24234 0.00001 -0.00001 0.00018 0.00017 1.24251 D32 -2.99024 0.00000 -0.00001 0.00014 0.00013 -2.99011 D33 -2.96888 -0.00000 -0.00000 0.00018 0.00017 -2.96870 D34 -0.81907 0.00000 -0.00001 0.00022 0.00021 -0.81886 D35 1.23153 0.00000 -0.00001 0.00018 0.00017 1.23170 D36 1.18737 -0.00001 0.00001 0.00007 0.00008 1.18744 D37 -2.94601 -0.00000 0.00000 0.00011 0.00011 -2.94590 D38 -0.89541 -0.00001 -0.00000 0.00007 0.00007 -0.89534 D39 1.28852 0.00000 0.00012 -0.00003 0.00009 1.28861 D40 -0.79377 -0.00000 0.00015 -0.00004 0.00010 -0.79366 D41 -2.89688 -0.00000 0.00016 -0.00005 0.00011 -2.89677 D42 -2.94912 -0.00001 0.00017 -0.00011 0.00006 -2.94906 D43 1.25178 -0.00001 0.00019 -0.00012 0.00007 1.25185 D44 -0.85133 -0.00001 0.00020 -0.00013 0.00007 -0.85126 D45 -0.83490 0.00001 0.00011 0.00002 0.00013 -0.83477 D46 -2.91718 0.00001 0.00013 0.00000 0.00014 -2.91705 D47 1.26289 0.00001 0.00015 -0.00001 0.00014 1.26303 D48 -3.03383 0.00000 -0.00000 0.00003 0.00003 -3.03379 D49 0.10997 -0.00000 0.00009 -0.00004 0.00004 0.11002 D50 1.19074 0.00001 -0.00003 0.00011 0.00008 1.19082 D51 -1.94865 0.00001 0.00006 0.00004 0.00009 -1.94855 D52 -0.92990 0.00001 -0.00000 0.00002 0.00002 -0.92988 D53 2.21390 0.00000 0.00008 -0.00006 0.00003 2.21393 D54 1.12862 -0.00000 0.00000 -0.00013 -0.00013 1.12849 D55 -0.96985 -0.00000 -0.00001 -0.00010 -0.00011 -0.96995 D56 -3.06604 -0.00000 -0.00001 -0.00010 -0.00012 -3.06615 D57 -1.03529 -0.00000 -0.00001 -0.00015 -0.00015 -1.03544 D58 -3.13375 -0.00000 -0.00001 -0.00012 -0.00014 -3.13388 D59 1.05324 -0.00000 -0.00002 -0.00012 -0.00014 1.05310 D60 -3.10968 0.00000 -0.00005 -0.00009 -0.00013 -3.10981 D61 1.07504 0.00000 -0.00005 -0.00006 -0.00011 1.07493 D62 -1.02115 0.00000 -0.00006 -0.00006 -0.00012 -1.02127 D63 1.85373 0.00001 0.00013 0.00014 0.00028 1.85401 D64 -1.27768 0.00000 0.00016 0.00009 0.00025 -1.27743 D65 -2.27114 0.00000 0.00015 0.00016 0.00031 -2.27083 D66 0.88063 0.00000 0.00018 0.00010 0.00029 0.88092 D67 -0.17781 -0.00000 0.00019 0.00012 0.00031 -0.17750 D68 2.97396 -0.00000 0.00023 0.00006 0.00028 2.97424 D69 0.00669 0.00000 0.00002 -0.00000 0.00002 0.00671 D70 3.14045 -0.00000 0.00007 -0.00005 0.00001 3.14046 D71 -3.13702 0.00001 -0.00006 0.00007 0.00001 -3.13701 D72 -0.00326 0.00000 -0.00002 0.00002 0.00000 -0.00326 D73 3.14069 0.00000 -0.00006 0.00005 -0.00001 3.14068 D74 0.00605 0.00000 -0.00005 0.00006 0.00000 0.00605 D75 0.00117 -0.00000 0.00003 -0.00003 0.00000 0.00117 D76 -3.13347 -0.00000 0.00003 -0.00002 0.00001 -3.13346 D77 3.13670 -0.00001 0.00005 -0.00006 -0.00001 3.13669 D78 -0.00160 -0.00000 0.00005 -0.00006 -0.00001 -0.00162 D79 0.00283 -0.00000 0.00001 -0.00001 -0.00001 0.00282 D80 -3.13548 0.00000 0.00000 -0.00001 -0.00001 -3.13548 D81 0.00116 0.00000 -0.00002 0.00002 -0.00000 0.00115 D82 -3.14096 -0.00000 0.00003 -0.00003 0.00000 -3.14096 D83 3.13564 0.00000 -0.00002 0.00001 -0.00001 3.13563 D84 -0.00647 -0.00000 0.00003 -0.00004 -0.00001 -0.00648 D85 0.00414 -0.00000 0.00001 -0.00003 -0.00002 0.00412 D86 -3.13548 -0.00000 -0.00016 0.00003 -0.00014 -3.13562 D87 3.13978 0.00000 0.00006 0.00001 0.00008 3.13986 D88 0.00016 0.00000 -0.00011 0.00007 -0.00004 0.00012 D89 -3.03140 -0.00001 -0.00103 -0.00012 -0.00115 -3.03255 D90 0.11041 -0.00001 -0.00105 -0.00010 -0.00115 0.10926 D91 0.11637 -0.00001 -0.00109 -0.00016 -0.00125 0.11512 D92 -3.02500 -0.00001 -0.00110 -0.00015 -0.00125 -3.02625 D93 3.14139 0.00000 -0.00001 0.00001 0.00000 3.14140 D94 -0.00027 -0.00000 -0.00000 0.00001 0.00001 -0.00026 D95 -0.00350 -0.00000 -0.00001 0.00001 0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13989 -0.00000 0.00002 -0.00002 -0.00000 3.13989 D98 -0.00164 0.00000 0.00001 -0.00001 -0.00000 -0.00164 D99 -0.00120 0.00000 -0.00003 0.00003 -0.00000 -0.00120 D100 3.14046 0.00000 -0.00004 0.00004 -0.00000 3.14046 D101 -3.13739 -0.00000 -0.00007 -0.00000 -0.00007 -3.13746 D102 0.01308 -0.00000 -0.00015 -0.00001 -0.00016 0.01292 D103 0.00398 -0.00000 -0.00006 -0.00002 -0.00007 0.00391 D104 -3.12873 -0.00000 -0.00014 -0.00003 -0.00016 -3.12889 D105 3.13835 0.00000 0.00006 -0.00000 0.00006 3.13841 D106 -0.00103 0.00000 0.00006 0.00000 0.00007 -0.00097 D107 -0.00303 0.00000 0.00005 0.00001 0.00006 -0.00297 D108 3.14077 0.00000 0.00005 0.00002 0.00007 3.14084 D109 -0.00237 0.00000 0.00003 0.00001 0.00004 -0.00233 D110 -3.13960 -0.00000 -0.00002 0.00000 -0.00001 -3.13962 D111 3.13045 0.00000 0.00011 0.00001 0.00012 3.13057 D112 -0.00678 0.00000 0.00006 0.00001 0.00008 -0.00671 D113 0.00049 -0.00000 -0.00001 -0.00000 -0.00001 0.00047 D114 -3.14012 0.00000 -0.00002 0.00000 -0.00002 -3.14014 D115 3.13983 -0.00000 -0.00002 -0.00000 -0.00002 3.13981 D116 -0.00079 -0.00000 -0.00003 0.00000 -0.00003 -0.00081 D117 -0.00024 -0.00000 0.00001 0.00001 0.00001 -0.00023 D118 -3.13991 -0.00000 -0.00002 0.00001 -0.00001 -3.13992 D119 3.13702 0.00000 0.00005 0.00001 0.00006 3.13708 D120 -0.00264 0.00000 0.00002 0.00002 0.00004 -0.00261 D121 0.00118 0.00000 -0.00002 -0.00001 -0.00003 0.00115 D122 3.14084 0.00000 0.00002 -0.00002 -0.00000 3.14084 D123 -3.14139 -0.00000 -0.00001 -0.00001 -0.00002 -3.14141 D124 -0.00173 0.00000 0.00003 -0.00002 0.00001 -0.00172 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003978 0.000006 NO RMS Displacement 0.000629 0.000004 NO Predicted change in Energy=-3.075617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735177 -1.590630 2.605665 2 9 0 -3.552896 -0.920645 1.743608 3 9 0 -6.929765 -0.949088 -1.487341 4 8 0 -0.781756 0.293993 -1.226476 5 7 0 -2.161131 1.985946 0.794808 6 7 0 1.557061 -1.053112 0.243777 7 7 0 -1.950068 2.721695 -0.317052 8 7 0 -3.767056 3.466400 0.786462 9 7 0 8.635228 0.817773 -1.740033 10 6 0 -1.499623 -0.194307 -0.122450 11 6 0 -0.867879 -1.558458 0.271059 12 6 0 -1.360779 0.809442 1.041679 13 6 0 -2.968022 -0.399692 -0.484981 14 6 0 -0.773052 -2.485456 -0.937427 15 6 0 0.485712 -1.379539 0.891388 16 6 0 -3.928547 -0.755734 0.453814 17 6 0 -3.409745 -0.237766 -1.795188 18 6 0 2.648401 -0.944412 1.073315 19 6 0 -5.261941 -0.946212 0.152841 20 6 0 -4.738912 -0.419703 -2.150617 21 6 0 -3.254201 2.433701 1.427658 22 6 0 2.387769 -1.198368 2.392408 23 6 0 -5.642810 -0.770843 -1.165542 24 6 0 3.942451 -0.573177 0.491672 25 6 0 -2.938031 3.596828 -0.272968 26 6 0 5.117577 -0.569001 1.249571 27 6 0 4.007152 -0.212534 -0.857725 28 6 0 6.324495 -0.210931 0.681194 29 6 0 5.209861 0.146339 -1.436457 30 6 0 6.377583 0.149941 -0.668919 31 6 0 7.623232 0.518618 -1.260480 32 1 0 -1.528273 -1.995321 1.021461 33 1 0 -0.314478 1.101092 1.115590 34 1 0 -1.682033 0.381628 1.986482 35 1 0 -0.089383 -2.062423 -1.668826 36 1 0 -1.750764 -2.614672 -1.398746 37 1 0 -0.400411 -3.461862 -0.633005 38 1 0 -1.003902 1.235699 -1.314801 39 1 0 -2.679760 0.031365 -2.543827 40 1 0 -5.973247 -1.217164 0.917373 41 1 0 -5.075654 -0.293307 -3.168518 42 1 0 -3.625349 1.985391 2.334077 43 1 0 3.061673 -1.175142 3.231186 44 1 0 -3.055920 4.353957 -1.029670 45 1 0 5.094232 -0.855388 2.291646 46 1 0 3.097556 -0.217724 -1.439699 47 1 0 7.228853 -0.211669 1.272157 48 1 0 5.252976 0.425285 -2.479360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424883 0.000000 3 F 8.712957 4.673659 0.000000 4 O 4.531909 4.239807 6.277844 0.000000 5 N 4.945675 3.359391 6.046694 2.975058 0.000000 6 N 2.557916 5.327167 8.662206 3.073500 4.833680 7 N 5.860800 4.481297 6.296158 2.843544 1.349854 8 N 7.010932 4.495349 5.888076 4.798761 2.184219 9 N 9.332540 12.794851 15.666993 9.445510 11.151296 10 C 3.792975 2.868043 5.649696 1.404509 2.456107 11 C 2.832174 3.128023 6.341118 2.383611 3.809148 12 C 3.549568 2.879459 6.364117 2.396975 1.444184 13 C 4.968311 2.362219 4.123345 2.410555 2.824925 14 C 3.953349 4.167028 6.369298 2.794452 4.992077 15 C 1.745147 4.152977 7.799548 2.982035 4.282708 16 C 5.203637 1.353469 3.579494 3.718548 3.279763 17 C 6.195008 3.606923 3.604344 2.740899 3.634833 18 C 2.534980 6.237463 9.914548 4.311457 5.638808 19 C 6.511301 2.334958 2.339197 4.848988 4.315634 20 C 7.345675 4.101532 2.349473 4.125831 4.594304 21 C 5.787752 3.382407 5.783619 4.211385 1.340070 22 C 1.711844 5.982439 10.096091 5.036800 5.777947 23 C 7.454714 3.585155 1.338499 4.976689 4.854374 24 C 3.973763 7.607122 11.057255 5.101191 6.625308 25 C 6.977730 4.985199 6.170413 4.058007 2.082945 26 C 4.699804 8.691654 12.360163 6.455827 7.727493 27 C 4.959843 8.026374 10.979758 4.829719 6.753657 28 C 6.070225 9.959682 13.450756 7.375158 8.766129 29 C 6.275239 9.382814 12.189056 5.997113 7.917968 30 C 6.751980 10.275255 13.377713 7.182461 8.855678 31 C 8.175654 11.661984 14.628581 8.408058 10.105000 32 H 2.792254 2.403232 6.046885 3.294156 4.037619 33 H 3.250764 3.869002 7.398683 2.520919 2.072678 34 H 3.180581 2.292386 6.432491 3.337856 2.055106 35 H 4.378785 4.994425 6.932769 2.495546 5.172129 36 H 4.823264 3.998974 5.440962 3.070666 5.113293 37 H 3.908971 4.695129 7.048148 3.821529 5.900627 38 H 5.136399 4.527809 6.318142 0.971576 2.520416 39 H 6.388265 4.477810 4.487760 2.325254 3.903312 40 H 6.927681 2.574624 2.601815 5.816465 4.980679 41 H 8.293974 5.180862 2.587302 4.749106 5.421936 42 H 5.645873 2.966302 5.842394 4.860493 2.124450 43 H 2.444687 6.784555 11.051898 6.066388 6.573134 44 H 7.932604 5.979924 6.583193 4.657667 3.120392 45 H 4.431766 8.664723 12.604207 6.944457 7.934355 46 H 4.881668 7.406487 10.054071 3.918721 6.123967 47 H 6.771086 10.815315 14.443860 8.406468 9.655525 48 H 7.094498 9.858416 12.300089 6.164815 8.253776 6 7 8 9 10 6 N 0.000000 7 N 5.183016 0.000000 8 N 7.004765 2.252504 0.000000 9 N 7.585259 10.848884 12.931166 0.000000 10 C 3.196089 2.956999 4.400927 10.312908 0.000000 11 C 2.477186 4.453843 5.824094 10.000000 1.553981 12 C 3.552401 2.418703 3.593707 10.375845 1.543370 13 C 4.629733 3.287474 4.147492 11.734257 1.526371 14 C 2.979308 5.374445 6.881893 10.003560 2.538002 15 C 1.293732 4.920719 6.448269 8.841220 2.524717 16 C 5.497677 4.074448 4.238296 12.850577 2.558702 17 C 5.430592 3.615792 4.529176 12.091260 2.539391 18 C 1.375126 6.043127 7.790741 6.845606 4.381623 19 C 6.820446 4.964156 4.701840 14.135980 3.846581 20 C 6.765619 4.583448 4.967166 13.437542 3.828480 21 C 6.058686 2.197206 1.319326 12.409835 3.519632 22 C 2.308201 6.443982 7.888029 7.757102 4.737559 23 C 7.341934 5.153067 5.028221 14.377625 4.311198 24 C 2.445787 6.799412 8.708708 5.379349 5.489705 25 C 6.488052 1.320557 1.351550 11.992320 4.057633 26 C 3.731389 7.952019 9.769117 4.820242 6.768322 27 C 2.814751 6.662620 8.756496 4.822768 5.555675 28 C 4.860970 8.835450 10.741194 3.501437 7.865300 29 C 4.195810 7.690912 9.825947 3.503729 6.845424 30 C 5.051513 8.722815 10.771757 2.586551 7.903639 31 C 6.444499 9.868723 11.942281 1.159137 9.221164 32 H 3.318408 4.921358 5.907434 10.901196 2.133777 33 H 2.983842 2.711821 4.198012 9.398516 2.148342 34 H 3.948067 3.294545 3.911930 10.978297 2.193757 35 H 2.718002 5.308223 7.079662 9.188004 2.805336 36 H 4.009746 5.448541 6.769048 10.943811 2.747757 37 H 3.225294 6.382605 7.832625 10.059004 3.485089 38 H 3.771784 2.024578 4.126300 9.657552 1.926748 39 H 5.186278 3.567752 4.906374 11.370729 2.703094 40 H 7.562155 5.764060 5.178821 14.987005 4.705399 41 H 7.497598 5.195227 5.611568 13.829799 4.698545 42 H 6.360757 3.221365 2.146761 12.972411 3.912074 43 H 3.347142 7.272750 8.611163 7.729763 5.745810 44 H 7.220641 2.096428 2.142851 12.234874 4.892016 45 H 4.091997 8.320036 9.973257 5.620725 7.052929 46 H 2.430039 5.948028 8.102559 5.641654 4.782232 47 H 5.825360 9.766412 11.604918 3.480076 8.839204 48 H 4.822957 7.863392 10.063546 3.484290 7.178893 11 12 13 14 15 11 C 0.000000 12 C 2.538456 0.000000 13 C 2.514943 2.525060 0.000000 14 C 1.526026 3.888270 3.061538 0.000000 15 C 1.499676 2.867709 3.844837 2.480344 0.000000 16 C 3.169457 3.064114 1.389500 3.858062 4.479541 17 C 3.531952 3.652769 1.392114 3.569316 4.867846 18 C 3.658537 4.376132 5.853992 4.257258 2.213517 19 C 4.438086 4.369373 2.442860 4.869095 5.811088 20 C 4.705972 4.807633 2.431213 4.633272 6.121419 21 C 4.792660 2.524330 3.430481 5.995651 5.367991 22 C 3.902439 4.461769 6.132027 4.768143 2.429754 23 C 5.048181 5.070001 2.784853 5.167831 6.493093 24 C 4.915152 5.508030 6.981303 5.285367 3.571979 25 C 5.581977 3.462014 4.002252 6.490210 6.151583 26 C 6.145095 6.626645 8.271291 6.569267 4.715872 27 C 5.181851 5.785055 6.987633 5.293663 4.101443 28 C 7.329002 7.761092 9.367308 7.626832 5.958289 29 C 6.539179 7.053665 8.251135 6.555198 5.483134 30 C 7.503259 7.952568 9.363560 7.625548 6.283949 31 C 8.874617 9.278846 10.659238 8.923363 7.692707 32 H 1.090904 2.809833 2.624553 2.155883 2.110033 33 H 2.844766 1.088700 3.443178 4.157944 2.616123 34 H 2.714674 1.085763 2.893503 4.194718 3.000010 35 H 2.150160 4.148602 3.528842 1.086878 2.711413 36 H 2.164099 4.222834 2.687530 1.088777 3.431049 37 H 2.158427 4.687315 3.998928 1.088533 2.728564 38 H 3.215706 2.421168 2.687168 3.747359 3.731714 39 H 3.705945 3.898842 2.123146 3.542661 4.879710 40 H 5.157421 5.039588 3.415587 5.664882 6.461052 41 H 5.580024 5.722073 3.413913 5.319368 6.970763 42 H 4.941513 2.860319 3.750705 6.231117 5.504991 43 H 4.934639 5.318891 7.125198 5.813723 3.485973 44 H 6.437086 4.441574 4.785561 7.210934 7.007610 45 H 6.334338 6.782422 8.539160 6.892681 4.844988 46 H 4.522049 5.204715 6.142950 4.514032 3.688565 47 H 8.268803 8.653183 10.348872 8.607139 6.854112 48 H 6.997492 7.502470 8.499585 6.867530 6.111148 16 17 18 19 20 16 C 0.000000 17 C 2.365472 0.000000 18 C 6.608754 6.740089 0.000000 19 C 1.380147 2.779810 7.963717 0.000000 20 C 2.748212 1.387846 8.077218 2.420060 0.000000 21 C 3.402295 4.188993 6.810133 4.132794 4.811479 22 C 6.621927 7.215947 1.368367 7.974792 8.487342 23 C 2.358228 2.380590 8.589924 1.383455 1.382282 24 C 7.873206 7.706946 1.466523 9.218178 9.075864 25 C 4.522625 4.152563 7.324177 5.120653 4.785526 26 C 9.082977 9.060657 2.503763 10.444114 10.427557 27 C 8.061670 7.475950 2.471996 9.352840 8.843535 28 C 10.270023 10.044332 3.769007 11.621759 11.421983 29 C 9.375360 8.635614 3.748303 10.647919 9.990421 30 C 10.406589 9.859543 4.259083 11.719870 11.229264 31 C 11.747612 11.071794 5.686476 13.044957 12.429618 32 H 2.760456 3.816078 4.307169 3.974344 4.780466 33 H 4.116703 4.454868 3.600629 5.440195 5.705834 34 H 2.947794 4.203530 4.620056 4.235698 5.205980 35 H 4.577359 3.790798 4.032957 5.596406 4.954672 36 H 3.410333 2.925588 5.315404 4.185635 3.783150 37 H 4.577341 4.560873 4.306314 5.529966 5.511848 38 H 3.955673 2.861809 4.878043 5.004558 4.170041 39 H 3.341383 1.079707 6.513460 3.859447 2.144337 40 H 2.146766 3.858595 8.627371 1.078833 3.401778 41 H 3.827660 2.159716 8.836182 3.390046 1.079580 42 H 3.337826 4.694651 7.037983 4.003813 5.209317 43 H 7.533451 8.247567 2.209171 8.877566 9.507030 44 H 5.391767 4.668525 8.064400 5.861455 5.184285 45 H 9.208588 9.455225 2.733924 10.575115 10.798807 46 H 7.296641 6.517034 2.654253 8.540964 7.871240 47 H 11.200592 11.071994 4.642951 12.562339 12.449339 48 H 9.710751 8.714956 4.613175 10.925794 10.032941 21 22 23 24 25 21 C 0.000000 22 C 6.778974 0.000000 23 C 4.764372 8.793861 0.000000 24 C 7.855519 2.533910 9.729474 0.000000 25 C 2.084457 7.646063 5.214314 8.081748 0.000000 26 C 8.895763 3.025563 11.029934 1.398339 9.195927 27 C 8.059329 3.762663 9.670999 1.398256 7.942843 28 C 9.965074 4.404667 12.121894 2.416873 10.060012 29 C 9.223640 4.942939 10.894728 2.416964 8.924558 30 C 10.118422 5.206560 12.065833 2.792801 9.940748 31 C 11.367154 6.610727 13.328901 4.220214 11.044946 32 H 4.770750 4.224928 4.817857 5.677322 5.910592 33 H 3.242715 3.770931 6.090880 4.616698 3.878121 34 H 2.644806 4.384570 5.191454 5.897536 4.125550 35 H 6.310263 4.834924 5.723812 4.810539 6.487707 36 H 5.977872 5.788456 4.313016 6.336725 6.423372 37 H 6.866448 4.695794 5.916749 5.335715 7.509611 38 H 3.744347 5.583146 5.056476 5.567925 3.225089 39 H 4.676953 7.180425 3.364947 7.309816 4.235095 40 H 4.580657 8.490152 2.155673 9.945703 5.814118 41 H 5.646158 9.351242 2.135795 9.736608 5.299698 42 H 1.077185 6.804213 4.890226 8.198313 3.140991 43 H 7.494446 1.076213 9.760261 2.939910 8.428953 44 H 3.124926 8.495451 5.742303 8.693005 1.076912 45 H 9.014483 2.729969 11.280220 2.155493 9.535026 46 H 7.456313 4.018769 8.762140 2.137846 7.234665 47 H 10.812797 5.066027 13.112389 3.397099 10.966202 48 H 9.574476 5.880457 11.039701 3.397268 9.056459 26 27 28 29 30 26 C 0.000000 27 C 2.408487 0.000000 28 C 1.381273 2.781789 0.000000 29 C 2.781182 1.382111 2.419607 0.000000 30 C 2.405222 2.405406 1.398518 1.397391 0.000000 31 C 3.709660 3.711177 2.447256 2.448248 1.427414 32 H 6.801011 6.111513 8.060135 7.485354 8.364334 33 H 5.684575 4.929105 6.781303 6.159775 6.990912 34 H 6.905175 6.388221 8.133842 7.698707 8.488948 35 H 6.153030 4.567446 7.077319 5.745834 6.907678 36 H 7.640188 6.262313 8.678360 7.488319 8.616598 37 H 6.508528 5.480442 7.584196 6.718617 7.680340 38 H 6.877897 5.236121 7.731891 6.309704 7.488816 39 H 8.691880 6.900523 9.567449 7.967786 9.250125 40 H 11.114714 10.186688 12.341100 11.509195 12.527103 41 H 11.112942 9.372495 12.032891 10.439596 11.731202 42 H 9.172777 8.559997 10.322560 9.780592 10.604033 43 H 2.919066 4.305779 4.251843 5.305461 5.287903 44 H 9.810021 8.412455 10.571539 9.284000 10.334160 45 H 1.080963 3.393160 2.126599 3.862069 3.379736 46 H 3.381724 1.079854 3.861524 2.143452 3.389374 47 H 2.141420 3.862092 1.080325 3.397217 2.150162 48 H 3.861588 2.142100 3.397355 1.080424 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761003 0.000000 33 H 8.306157 3.327150 0.000000 34 H 9.856444 2.569979 1.773778 0.000000 35 H 8.143276 3.051647 4.220363 4.676665 0.000000 36 H 9.884758 2.508087 4.710808 4.521317 1.771472 37 H 8.978687 2.481949 4.887282 4.824591 1.768642 38 H 8.657056 4.021514 2.529867 3.476747 3.440827 39 H 10.394039 4.259654 4.486670 4.652079 3.443781 40 H 13.878770 4.513775 6.118437 4.702515 6.482496 41 H 12.867072 5.747755 6.554901 6.208561 5.499250 42 H 11.899700 4.686871 3.637109 2.543493 6.701574 43 H 6.622063 5.159766 4.588615 5.145441 5.892923 44 H 11.349334 6.845011 4.764323 5.173407 7.097802 45 H 4.571798 6.838888 5.870695 6.895005 6.634163 46 H 4.588689 5.533123 4.462147 5.911211 3.689443 47 H 2.665165 8.940442 7.658309 8.959138 8.101311 48 H 2.666926 8.006273 6.661601 8.248636 5.948651 36 37 38 39 40 36 H 0.000000 37 H 1.768487 0.000000 38 H 3.923036 4.784991 0.000000 39 H 3.029151 4.587953 2.401963 0.000000 40 H 5.014658 6.204744 5.974406 4.938196 0.000000 41 H 4.424446 6.190837 4.727927 2.497190 4.284121 42 H 6.213583 6.991164 4.555033 5.339129 4.216163 43 H 6.831404 5.669841 6.557977 8.232283 9.326590 44 H 7.099397 8.264146 3.743742 4.595538 6.583249 45 H 7.972957 6.748214 7.386903 9.197993 11.158342 46 H 5.408627 4.838488 4.353160 5.887149 9.425186 47 H 9.671695 8.508764 8.750171 10.620801 13.245088 48 H 7.711125 7.104909 6.415723 7.942773 11.843290 41 42 43 44 45 41 H 0.000000 42 H 6.129796 0.000000 43 H 10.389896 7.450506 0.000000 44 H 5.500096 4.153210 9.281744 0.000000 45 H 11.556639 9.170764 2.261918 10.227091 0.000000 46 H 8.354394 8.018264 4.768134 7.676826 4.279750 47 H 13.081558 11.125127 4.704409 11.485639 2.451599 48 H 10.376508 10.218990 6.322461 9.304505 4.942450 46 47 48 46 H 0.000000 47 H 4.941843 0.000000 48 H 2.477941 4.287619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891562 0.0624388 0.0605100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3773583142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3375255015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000007 -0.000023 0.000026 Rot= 1.000000 -0.000032 -0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054953 A.U. after 6 cycles NFock= 6 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 -0.000011401 0.000000510 -0.000033077 2 9 -0.000004663 0.000004845 -0.000007697 3 9 -0.000009635 -0.000001999 -0.000002406 4 8 0.000008009 0.000006899 -0.000018056 5 7 0.000008447 0.000008464 0.000007027 6 7 0.000019926 0.000009021 0.000001053 7 7 0.000000775 0.000010463 0.000003220 8 7 0.000009278 -0.000003309 -0.000008562 9 7 -0.000009538 0.000004182 0.000003134 10 6 -0.000005398 -0.000027721 0.000014567 11 6 -0.000002263 0.000016524 -0.000005199 12 6 -0.000010703 -0.000007514 0.000013563 13 6 0.000003738 0.000005229 -0.000037907 14 6 0.000000237 -0.000005787 -0.000005836 15 6 -0.000000597 -0.000008287 0.000034477 16 6 -0.000013772 -0.000010611 0.000026522 17 6 0.000020165 0.000004719 0.000020666 18 6 -0.000021434 0.000001794 -0.000009795 19 6 0.000009317 -0.000001227 0.000009305 20 6 -0.000022739 -0.000006928 0.000000753 21 6 0.000002769 -0.000031777 0.000003361 22 6 0.000011947 -0.000010922 0.000009880 23 6 0.000021893 0.000007951 -0.000019735 24 6 0.000007035 -0.000001318 -0.000001901 25 6 -0.000018996 0.000005495 0.000011215 26 6 0.000009091 0.000005906 -0.000004486 27 6 -0.000001200 0.000002151 -0.000011621 28 6 -0.000014521 -0.000004216 0.000008175 29 6 0.000002845 0.000001370 0.000010832 30 6 -0.000001383 0.000006798 -0.000009181 31 6 0.000011002 0.000005701 0.000001117 32 1 0.000009461 -0.000008873 -0.000002712 33 1 0.000002180 -0.000004375 -0.000001392 34 1 -0.000006235 -0.000001595 -0.000001370 35 1 -0.000000664 0.000003680 -0.000002822 36 1 0.000000148 0.000002126 -0.000003524 37 1 -0.000000476 0.000001810 -0.000005310 38 1 -0.000001967 0.000001599 0.000001584 39 1 -0.000000782 0.000002394 -0.000001170 40 1 0.000000289 -0.000004375 -0.000002540 41 1 -0.000000452 0.000004318 -0.000000279 42 1 -0.000003729 0.000008209 0.000009265 43 1 0.000001242 -0.000003011 -0.000001574 44 1 -0.000000605 0.000000766 0.000004399 45 1 0.000000565 -0.000000310 0.000002945 46 1 0.000001797 0.000003884 0.000001204 47 1 0.000002216 0.000001034 0.000001971 48 1 -0.000001217 0.000006314 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037907 RMS 0.000010249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027031 RMS 0.000005036 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= -3.69D-08 DEPred=-3.08D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.70D-03 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00139 0.00287 0.00403 0.00532 0.00763 Eigenvalues --- 0.00901 0.01102 0.01337 0.01592 0.01744 Eigenvalues --- 0.01763 0.01845 0.01870 0.02036 0.02104 Eigenvalues --- 0.02117 0.02180 0.02187 0.02196 0.02220 Eigenvalues --- 0.02224 0.02227 0.02237 0.02255 0.02260 Eigenvalues --- 0.02284 0.02292 0.02314 0.02318 0.02331 Eigenvalues --- 0.02421 0.02532 0.02662 0.02716 0.03020 Eigenvalues --- 0.03649 0.03965 0.04897 0.05112 0.05369 Eigenvalues --- 0.05524 0.05628 0.05696 0.05765 0.06029 Eigenvalues --- 0.06606 0.06834 0.08122 0.09357 0.12693 Eigenvalues --- 0.15506 0.15958 0.15985 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16005 Eigenvalues --- 0.16028 0.16050 0.16355 0.16657 0.16967 Eigenvalues --- 0.17675 0.18672 0.19549 0.22037 0.22433 Eigenvalues --- 0.22610 0.23053 0.23527 0.23690 0.23844 Eigenvalues --- 0.24206 0.24633 0.24903 0.24963 0.25012 Eigenvalues --- 0.25039 0.25180 0.25405 0.25764 0.26795 Eigenvalues --- 0.27500 0.28306 0.29414 0.29546 0.30354 Eigenvalues --- 0.31544 0.32632 0.33640 0.34393 0.34954 Eigenvalues --- 0.34964 0.35010 0.35062 0.35242 0.35666 Eigenvalues --- 0.35861 0.35934 0.35984 0.36005 0.36039 Eigenvalues --- 0.36133 0.36148 0.36357 0.36402 0.36476 Eigenvalues --- 0.36772 0.40842 0.41357 0.42147 0.42888 Eigenvalues --- 0.43552 0.44132 0.45076 0.46101 0.46815 Eigenvalues --- 0.47135 0.47391 0.48016 0.48272 0.48635 Eigenvalues --- 0.48825 0.48957 0.49686 0.51798 0.53319 Eigenvalues --- 0.53902 0.55092 0.56177 0.57497 0.60396 Eigenvalues --- 0.63071 0.65994 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.30924747D-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: 1.81331 -0.45845 -0.35485 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093540 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 -0.00003 0.00002 -0.00009 -0.00007 3.29778 R2 3.23492 0.00001 -0.00004 0.00002 -0.00002 3.23490 R3 2.55769 -0.00001 0.00001 -0.00002 -0.00001 2.55768 R4 2.52940 0.00001 0.00003 0.00001 0.00004 2.52944 R5 2.65414 0.00002 -0.00000 0.00004 0.00004 2.65418 R6 1.83601 0.00000 -0.00001 0.00000 -0.00000 1.83601 R7 2.55086 0.00001 -0.00002 0.00002 -0.00000 2.55086 R8 2.72911 0.00001 0.00002 0.00001 0.00003 2.72914 R9 2.53236 -0.00000 -0.00003 0.00000 -0.00003 2.53233 R10 2.44480 0.00001 -0.00000 0.00002 0.00001 2.44481 R11 2.59861 -0.00001 0.00002 -0.00003 -0.00001 2.59860 R12 2.49549 0.00000 -0.00000 0.00001 0.00001 2.49550 R13 2.49317 0.00001 0.00002 0.00001 0.00003 2.49319 R14 2.55406 -0.00001 0.00002 -0.00003 -0.00001 2.55405 R15 2.19045 -0.00001 0.00000 -0.00001 -0.00000 2.19045 R16 2.93660 -0.00000 -0.00003 -0.00002 -0.00005 2.93655 R17 2.91655 0.00001 -0.00001 0.00002 0.00001 2.91655 R18 2.88442 -0.00000 -0.00000 -0.00002 -0.00002 2.88440 R19 2.88377 0.00000 -0.00002 0.00001 -0.00002 2.88376 R20 2.83398 0.00001 -0.00001 0.00002 0.00001 2.83398 R21 2.06151 -0.00000 -0.00000 0.00001 0.00001 2.06152 R22 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00001 2.05180 R24 2.62577 0.00002 -0.00002 0.00003 0.00001 2.62579 R25 2.63071 -0.00002 0.00001 -0.00004 -0.00002 2.63069 R26 2.05390 -0.00000 0.00000 -0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00001 0.00000 0.00001 2.05750 R28 2.05703 -0.00000 0.00000 -0.00000 0.00000 2.05703 R29 2.60810 -0.00001 0.00003 -0.00002 0.00001 2.60811 R30 2.62265 0.00001 -0.00001 0.00003 0.00002 2.62266 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58584 0.00001 0.00000 0.00001 0.00002 2.58586 R33 2.77133 0.00001 -0.00001 0.00002 0.00001 2.77133 R34 2.61435 0.00001 -0.00004 0.00002 -0.00001 2.61434 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03869 R36 2.61214 -0.00001 0.00001 -0.00003 -0.00001 2.61212 R37 2.04011 0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03559 R39 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64248 0.00000 0.00001 -0.00000 0.00001 2.64249 R41 2.64232 0.00001 -0.00002 0.00000 -0.00002 2.64230 R42 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61023 -0.00001 0.00001 -0.00002 -0.00001 2.61022 R44 2.04272 0.00000 -0.00000 0.00001 0.00000 2.04273 R45 2.61181 -0.00000 0.00002 -0.00000 0.00001 2.61183 R46 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R47 2.64282 0.00001 -0.00001 0.00001 -0.00001 2.64281 R48 2.04152 0.00000 -0.00001 0.00001 0.00000 2.04152 R49 2.64069 -0.00000 -0.00001 -0.00001 -0.00001 2.64067 R50 2.04170 0.00000 -0.00001 0.00001 -0.00000 2.04170 R51 2.69742 0.00000 0.00001 0.00000 0.00001 2.69743 A1 1.55870 0.00001 -0.00001 0.00002 0.00001 1.55871 A2 1.86667 -0.00000 -0.00002 0.00001 -0.00001 1.86666 A3 2.09230 0.00001 0.00001 0.00004 0.00005 2.09235 A4 1.91177 -0.00000 0.00002 -0.00002 0.00000 1.91178 A5 2.26987 -0.00001 0.00002 -0.00005 -0.00004 2.26984 A6 1.95539 -0.00000 0.00000 -0.00001 -0.00000 1.95539 A7 1.78926 0.00000 -0.00002 0.00002 -0.00000 1.78926 A8 1.79062 0.00001 -0.00004 0.00002 -0.00001 1.79061 A9 1.87178 -0.00001 -0.00000 -0.00001 -0.00001 1.87177 A10 1.89739 0.00001 -0.00002 0.00000 -0.00002 1.89737 A11 1.93028 -0.00000 -0.00001 -0.00004 -0.00004 1.93023 A12 1.92127 -0.00000 0.00000 0.00002 0.00002 1.92129 A13 1.91040 0.00001 -0.00002 0.00005 0.00003 1.91044 A14 1.93179 -0.00001 0.00005 -0.00003 0.00002 1.93181 A15 1.93690 -0.00001 0.00002 -0.00002 0.00000 1.93690 A16 1.94652 0.00000 0.00001 0.00003 0.00003 1.94655 A17 1.85420 0.00001 -0.00005 0.00005 0.00001 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1.07493 0.00000 -0.00012 0.00002 -0.00011 1.07482 D62 -1.02127 0.00000 -0.00013 0.00002 -0.00012 -1.02139 D63 1.85401 0.00000 0.00016 0.00011 0.00027 1.85428 D64 -1.27743 0.00000 0.00016 0.00008 0.00024 -1.27719 D65 -2.27083 0.00000 0.00020 0.00011 0.00031 -2.27051 D66 0.88092 0.00000 0.00020 0.00008 0.00028 0.88120 D67 -0.17750 -0.00000 0.00022 0.00006 0.00027 -0.17722 D68 2.97424 -0.00000 0.00022 0.00002 0.00025 2.97449 D69 0.00671 0.00000 0.00001 -0.00000 0.00001 0.00672 D70 3.14046 -0.00000 0.00003 -0.00004 -0.00001 3.14045 D71 -3.13701 0.00001 -0.00003 0.00007 0.00004 -3.13697 D72 -0.00326 0.00000 -0.00001 0.00003 0.00002 -0.00324 D73 3.14068 0.00000 -0.00002 0.00003 0.00001 3.14069 D74 0.00605 0.00000 -0.00001 0.00004 0.00003 0.00608 D75 0.00117 -0.00000 0.00002 -0.00004 -0.00002 0.00115 D76 -3.13346 -0.00000 0.00003 -0.00003 0.00000 -3.13346 D77 3.13669 -0.00000 0.00002 -0.00005 -0.00003 3.13666 D78 -0.00162 -0.00000 0.00002 -0.00005 -0.00003 -0.00165 D79 0.00282 -0.00000 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0.00001 -0.00002 -0.00001 3.13988 D98 -0.00164 0.00000 0.00000 -0.00001 -0.00000 -0.00164 D99 -0.00120 0.00000 -0.00002 0.00003 0.00001 -0.00119 D100 3.14046 0.00000 -0.00003 0.00004 0.00001 3.14047 D101 -3.13746 -0.00000 -0.00011 0.00000 -0.00011 -3.13757 D102 0.01292 -0.00000 -0.00024 0.00000 -0.00024 0.01268 D103 0.00391 -0.00000 -0.00010 -0.00000 -0.00011 0.00380 D104 -3.12889 -0.00000 -0.00024 -0.00000 -0.00024 -3.12913 D105 3.13841 0.00000 0.00009 -0.00000 0.00009 3.13850 D106 -0.00097 0.00000 0.00010 -0.00000 0.00010 -0.00087 D107 -0.00297 0.00000 0.00009 0.00000 0.00009 -0.00288 D108 3.14084 0.00000 0.00010 0.00000 0.00010 3.14094 D109 -0.00233 0.00000 0.00005 0.00000 0.00005 -0.00228 D110 -3.13962 -0.00000 -0.00002 0.00000 -0.00002 -3.13963 D111 3.13057 0.00000 0.00018 0.00000 0.00018 3.13076 D112 -0.00671 0.00000 0.00011 -0.00000 0.00011 -0.00659 D113 0.00047 -0.00000 -0.00002 -0.00000 -0.00002 0.00046 D114 -3.14014 0.00000 -0.00003 0.00000 -0.00003 -3.14017 D115 3.13981 -0.00000 -0.00002 -0.00000 -0.00003 3.13978 D116 -0.00081 -0.00000 -0.00004 0.00000 -0.00004 -0.00085 D117 -0.00023 0.00000 0.00003 -0.00000 0.00002 -0.00020 D118 -3.13992 -0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D119 3.13708 0.00000 0.00009 0.00000 0.00009 3.13718 D120 -0.00261 0.00000 0.00006 0.00000 0.00006 -0.00254 D121 0.00115 -0.00000 -0.00004 0.00000 -0.00004 0.00111 D122 3.14084 0.00000 -0.00001 -0.00000 -0.00001 3.14083 D123 -3.14141 -0.00000 -0.00002 -0.00000 -0.00003 -3.14144 D124 -0.00172 -0.00000 0.00001 -0.00001 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006242 0.000006 NO RMS Displacement 0.000935 0.000004 NO Predicted change in Energy=-3.006216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735235 -1.591533 2.605273 2 9 0 -3.553024 -0.920297 1.743595 3 9 0 -6.929801 -0.948697 -1.487463 4 8 0 -0.781790 0.294122 -1.226453 5 7 0 -2.161104 1.985829 0.795081 6 7 0 1.557045 -1.053001 0.243610 7 7 0 -1.950180 2.721703 -0.316723 8 7 0 -3.766877 3.466459 0.787239 9 7 0 8.635307 0.817816 -1.739966 10 6 0 -1.499640 -0.194333 -0.122458 11 6 0 -0.867897 -1.558521 0.270817 12 6 0 -1.360744 0.809278 1.041790 13 6 0 -2.968032 -0.399617 -0.485031 14 6 0 -0.773190 -2.485365 -0.937786 15 6 0 0.485727 -1.379747 0.891124 16 6 0 -3.928618 -0.755487 0.453777 17 6 0 -3.409693 -0.237737 -1.795252 18 6 0 2.648396 -0.944572 1.073164 19 6 0 -5.262027 -0.945866 0.152783 20 6 0 -4.738875 -0.419580 -2.150705 21 6 0 -3.254011 2.433586 1.428177 22 6 0 2.387803 -1.199134 2.392156 23 6 0 -5.642818 -0.770556 -1.165623 24 6 0 3.942440 -0.573169 0.491607 25 6 0 -2.938059 3.596922 -0.272341 26 6 0 5.117250 -0.567215 1.249995 27 6 0 4.007496 -0.214180 -0.858203 28 6 0 6.324181 -0.209146 0.681660 29 6 0 5.210230 0.144700 -1.436898 30 6 0 6.377632 0.149999 -0.668896 31 6 0 7.623303 0.518682 -1.260424 32 1 0 -1.528238 -1.995482 1.021212 33 1 0 -0.314430 1.100888 1.115663 34 1 0 -1.681972 0.381400 1.986576 35 1 0 -0.089681 -2.062185 -1.669252 36 1 0 -1.750967 -2.614593 -1.398974 37 1 0 -0.400430 -3.461786 -0.633556 38 1 0 -1.004038 1.235809 -1.314717 39 1 0 -2.679681 0.031258 -2.543914 40 1 0 -5.973367 -1.216692 0.917325 41 1 0 -5.075580 -0.293216 -3.168619 42 1 0 -3.625068 1.985182 2.334587 43 1 0 3.061729 -1.176400 3.230928 44 1 0 -3.056022 4.354175 -1.028910 45 1 0 5.093656 -0.852085 2.292482 46 1 0 3.098157 -0.220635 -1.440565 47 1 0 7.228274 -0.208498 1.273031 48 1 0 5.253589 0.422333 -2.480140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425179 0.000000 3 F 8.713008 4.673668 0.000000 4 O 4.532018 4.239780 6.277800 0.000000 5 N 4.946018 3.358971 6.046646 2.975059 0.000000 6 N 2.557898 5.327323 8.662220 3.073431 4.833555 7 N 5.861187 4.480868 6.295959 2.843570 1.349854 8 N 7.011244 4.494884 5.888291 4.798898 2.184223 9 N 9.332589 12.794985 15.667065 9.445616 11.151377 10 C 3.793066 2.868024 5.649687 1.404529 2.456119 11 C 2.832103 3.128308 6.341145 2.383593 3.809154 12 C 3.549859 2.879244 6.364118 2.396977 1.444201 13 C 4.968383 2.362223 4.123345 2.410525 2.824920 14 C 3.953170 4.167339 6.369251 2.794450 4.992065 15 C 1.745112 4.153229 7.799586 2.982041 4.282762 16 C 5.203790 1.353464 3.579503 3.718518 3.279544 17 C 6.194982 3.606919 3.604353 2.740854 3.634975 18 C 2.534976 6.237601 9.914569 4.311470 5.638783 19 C 6.511432 2.334958 2.339207 4.848957 4.315449 20 C 7.345657 4.101527 2.349471 4.125789 4.594404 21 C 5.788024 3.381927 5.783790 4.211442 1.340053 22 C 1.711835 5.982625 10.096134 5.036911 5.778166 23 C 7.454745 3.585138 1.338522 4.976629 4.854313 24 C 3.973766 7.607230 11.057277 5.101203 6.625241 25 C 6.978095 4.984722 6.170348 4.058117 2.082947 26 C 4.699794 8.691487 12.360043 6.455492 7.726540 27 C 4.959886 8.026793 10.979980 4.830242 6.754629 28 C 6.070223 9.959549 13.450654 7.374890 8.765321 29 C 6.275288 9.383196 12.189276 5.997576 7.918842 30 C 6.752019 10.275386 13.377779 7.182546 8.855705 31 C 8.175703 11.662121 14.628657 8.408161 10.105061 32 H 2.792084 2.403667 6.046991 3.294157 4.037635 33 H 3.251133 3.868847 7.398663 2.520874 2.072704 34 H 3.180902 2.292223 6.432559 3.337889 2.055097 35 H 4.378763 4.994614 6.932543 2.495450 5.172055 36 H 4.823054 3.999223 5.440897 3.070780 5.113314 37 H 3.908656 4.695621 7.048224 3.821493 5.900635 38 H 5.136658 4.527625 6.317957 0.971575 2.520433 39 H 6.388211 4.477825 4.487752 2.325251 3.903608 40 H 6.927843 2.574613 2.601844 5.816426 4.980405 41 H 8.293915 5.180854 2.587292 4.749064 5.422096 42 H 5.646096 2.965851 5.842686 4.860547 2.124446 43 H 2.444659 6.784740 11.051957 6.066574 6.573510 44 H 7.932991 5.979452 6.583076 4.657809 3.120397 45 H 4.431756 8.664352 12.604001 6.943886 7.932686 46 H 4.881759 7.407199 10.054462 3.919797 6.125882 47 H 6.771057 10.815011 14.443660 8.406020 9.654218 48 H 7.094548 9.858956 12.300412 6.165547 8.255258 6 7 8 9 10 6 N 0.000000 7 N 5.182952 0.000000 8 N 7.004656 2.252506 0.000000 9 N 7.585270 10.849099 12.931212 0.000000 10 C 3.196035 2.957024 4.401058 10.312998 0.000000 11 C 2.477223 4.453858 5.824191 10.000056 1.553954 12 C 3.552277 2.418752 3.593728 10.375899 1.543373 13 C 4.629703 3.287398 4.147694 11.734329 1.526360 14 C 2.979489 5.374438 6.882012 10.003715 2.537975 15 C 1.293739 4.920816 6.448344 8.841243 2.524725 16 C 5.497744 4.074155 4.238182 12.850681 2.558686 17 C 5.430479 3.615869 4.529670 12.091289 2.539375 18 C 1.375122 6.043199 7.790678 6.845643 4.381617 19 C 6.820519 4.963852 4.701768 14.136087 3.846572 20 C 6.765543 4.583445 4.967655 13.437581 3.828468 21 C 6.058528 2.197194 1.319340 12.409824 3.519694 22 C 2.308195 6.444307 7.888194 7.757179 4.737629 23 C 7.341917 5.152871 5.028432 14.377679 4.311166 24 C 2.445782 6.799452 8.708591 5.379383 5.489702 25 C 6.487986 1.320562 1.351543 11.992504 4.057725 26 C 3.731469 7.951110 9.767926 4.820260 6.768006 27 C 2.814662 6.663821 8.757594 4.822775 5.556101 28 C 4.861025 8.834687 10.740143 3.501461 7.865050 29 C 4.195754 7.692022 9.826969 3.503725 6.845806 30 C 5.051527 8.722966 10.771736 2.586555 7.903706 31 C 6.444516 9.868914 11.942299 1.159135 9.221250 32 H 3.318420 4.921376 5.907542 10.901211 2.133761 33 H 2.983645 2.711909 4.197997 9.398539 2.148317 34 H 3.947996 3.294563 3.911883 10.978335 2.193795 35 H 2.718308 5.308142 7.079691 9.188298 2.805250 36 H 4.009937 5.448578 6.769240 10.944058 2.747784 37 H 3.225426 6.382605 7.832765 10.059010 3.485073 38 H 3.771761 2.024613 4.126415 9.657770 1.926761 39 H 5.186112 3.568059 4.907054 11.370751 2.703117 40 H 7.562261 5.763667 5.178554 14.987120 4.705380 41 H 7.497486 5.195303 5.612190 13.829818 4.698534 42 H 6.360586 3.221360 2.146760 12.972337 3.912135 43 H 3.347143 7.273257 8.611481 7.729907 5.745932 44 H 7.220613 2.096440 2.142837 12.235139 4.892127 45 H 4.092170 8.318385 9.971189 5.620720 7.052384 46 H 2.429877 5.950301 8.104718 5.641636 4.783078 47 H 5.825438 9.765112 11.603217 3.480117 8.838782 48 H 4.822848 7.865225 10.065350 3.484290 7.179488 11 12 13 14 15 11 C 0.000000 12 C 2.538458 0.000000 13 C 2.514942 2.525071 0.000000 14 C 1.526018 3.888266 3.061481 0.000000 15 C 1.499680 2.867750 3.844855 2.480358 0.000000 16 C 3.169598 3.064021 1.389507 3.858193 4.479667 17 C 3.531831 3.652840 1.392101 3.569065 4.867761 18 C 3.658552 4.376092 5.853990 4.257371 2.213515 19 C 4.438204 4.369310 2.442869 4.869195 5.811203 20 C 4.705892 4.807690 2.431204 4.633065 6.121365 21 C 4.792697 2.524308 3.430625 5.995693 5.368015 22 C 3.902413 4.461930 6.132080 4.768101 2.429735 23 C 5.048180 5.069981 2.784831 5.167762 6.493103 24 C 4.915181 5.507960 6.981301 5.285529 3.571980 25 C 5.582041 3.462055 4.002307 6.490277 6.151683 26 C 6.145198 6.625896 8.271045 6.569853 4.715930 27 C 5.181833 5.785797 6.987963 5.293351 4.101408 28 C 7.329092 7.760475 9.367106 7.627349 5.958333 29 C 6.539180 7.054308 8.251442 6.554973 5.483115 30 C 7.503318 7.952582 9.363616 7.625725 6.283973 31 C 8.874680 9.278887 10.659310 8.923536 7.692736 32 H 1.090908 2.809832 2.624607 2.155866 2.110002 33 H 2.844740 1.088700 3.443159 4.157923 2.616146 34 H 2.714745 1.085766 2.893576 4.194773 3.000096 35 H 2.150154 4.148572 3.528656 1.086880 2.711520 36 H 2.164094 4.222854 2.687500 1.088780 3.431063 37 H 2.158433 4.687321 3.998940 1.088533 2.728518 38 H 3.215700 2.421218 2.687056 3.747332 3.731791 39 H 3.705762 3.898998 2.123158 3.542280 4.879573 40 H 5.157581 5.039477 3.415590 5.665052 6.461205 41 H 5.579902 5.722154 3.413901 5.319087 6.970667 42 H 4.941556 2.860286 3.750895 6.231166 5.504996 43 H 4.934596 5.319165 7.125290 5.813619 3.485946 44 H 6.437169 4.441628 4.785612 7.211028 7.007737 45 H 6.334532 6.781124 8.538742 6.893628 4.845125 46 H 4.521985 5.206209 6.143592 4.513215 3.688509 47 H 8.268916 8.652201 10.348524 8.607860 6.854167 48 H 6.997438 7.503541 8.500066 6.866995 6.111090 16 17 18 19 20 16 C 0.000000 17 C 2.365476 0.000000 18 C 6.608820 6.740019 0.000000 19 C 1.380152 2.779825 7.963786 0.000000 20 C 2.748213 1.387854 8.077172 2.420066 0.000000 21 C 3.402167 4.189355 6.810022 4.132729 4.811836 22 C 6.622033 7.215929 1.368376 7.974888 8.487334 23 C 2.358212 2.380583 8.589917 1.383449 1.382275 24 C 7.873260 7.706886 1.466526 9.218238 9.075826 25 C 4.522381 4.152868 7.324208 5.120399 4.785758 26 C 9.082794 9.060399 2.503779 10.443976 10.427356 27 C 8.062023 7.476182 2.472004 9.353155 8.843741 28 C 10.269874 10.044113 3.769022 11.621648 11.421812 29 C 9.375689 8.635841 3.748323 10.648220 9.990627 30 C 10.406685 9.859550 4.259115 11.719971 11.229287 31 C 11.747718 11.071821 5.686515 13.045068 12.429657 32 H 2.760687 3.816020 4.307131 3.974549 4.780451 33 H 4.116623 4.454884 3.600562 5.440134 5.705848 34 H 2.947780 4.203638 4.620023 4.235708 5.206085 35 H 4.577352 3.790378 4.033233 5.596351 4.954286 36 H 3.410443 2.925381 5.315527 4.185707 3.782958 37 H 4.577604 4.560668 4.306343 5.530218 5.511702 38 H 3.955503 2.861717 4.878146 5.004371 4.169915 39 H 3.341401 1.079709 6.513363 3.859463 2.144329 40 H 2.146761 3.858607 8.627463 1.078830 3.401788 41 H 3.827658 2.159721 8.836106 3.390048 1.079578 42 H 3.337793 4.695032 7.037826 4.003866 5.209730 43 H 7.533571 8.247598 2.209193 8.877671 9.507059 44 H 5.391514 4.668835 8.064479 5.861167 5.184511 45 H 9.208235 9.454836 2.733969 10.574841 10.798501 46 H 7.297271 6.517530 2.654280 8.541510 7.871654 47 H 11.200295 11.071655 4.642956 12.562097 12.449063 48 H 9.711234 8.715344 4.613180 10.926227 10.033279 21 22 23 24 25 21 C 0.000000 22 C 6.779085 0.000000 23 C 4.764528 8.793882 0.000000 24 C 7.855358 2.533933 9.729468 0.000000 25 C 2.084451 7.646340 5.214264 8.081741 0.000000 26 C 8.894637 3.025514 11.029761 1.398344 9.194865 27 C 8.060253 3.762762 9.671226 1.398247 7.944083 28 C 9.964090 4.404651 12.121746 2.416883 10.059094 29 C 9.224480 4.943040 10.894950 2.416973 8.925729 30 C 10.118351 5.206624 12.065876 2.792830 9.940856 31 C 11.367120 6.610801 13.328957 4.220250 11.045100 32 H 4.770803 4.224812 4.817931 5.677304 5.910657 33 H 3.242667 3.771154 6.090837 4.616584 3.878166 34 H 2.644728 4.384707 5.191499 5.897469 4.125536 35 H 6.310230 4.835062 5.723572 4.810871 6.487689 36 H 5.977963 5.788403 4.312938 6.336923 6.423505 37 H 6.866519 4.695612 5.916794 5.335787 7.509687 38 H 3.744398 5.583408 5.056285 5.568020 3.225189 39 H 4.677450 7.180394 3.364933 7.309734 4.235654 40 H 4.580436 8.490265 2.155683 9.945782 5.813715 41 H 5.646600 9.351203 2.135792 9.736545 5.300057 42 H 1.077186 6.804250 4.890489 8.198105 3.140981 43 H 7.494697 1.076211 9.760303 2.939969 8.429410 44 H 3.124921 8.495774 5.742218 8.693052 1.076913 45 H 9.012558 2.729838 11.279938 2.155514 9.533122 46 H 7.458191 4.018932 8.762571 2.137846 7.237015 47 H 10.811243 5.065960 13.112130 3.397103 10.964658 48 H 9.575978 5.880575 11.040047 3.397266 9.058449 26 27 28 29 30 26 C 0.000000 27 C 2.408462 0.000000 28 C 1.381268 2.781769 0.000000 29 C 2.781162 1.382119 2.419583 0.000000 30 C 2.405224 2.405412 1.398515 1.397384 0.000000 31 C 3.709674 3.711190 2.447272 2.448250 1.427421 32 H 6.801088 6.111431 8.060198 7.485295 8.364349 33 H 5.683639 4.929969 6.780539 6.160497 6.990889 34 H 6.904480 6.388860 8.133268 7.699264 8.488952 35 H 6.153785 4.567251 7.078006 5.745728 6.908010 36 H 7.640759 6.262133 8.678896 7.488218 8.616850 37 H 6.509309 5.479710 7.584844 6.718006 7.680388 38 H 6.877413 5.237016 7.731508 6.310513 7.488999 39 H 8.691609 6.900739 9.567218 7.968002 9.250120 40 H 11.114597 10.187009 12.341004 11.509500 12.527215 41 H 11.112741 9.372648 12.032717 10.439756 11.731202 42 H 9.171652 8.560791 10.321570 9.781307 10.603906 43 H 2.918967 4.305965 4.251816 5.305654 5.288021 44 H 9.808969 8.413816 10.570628 9.285314 10.334338 45 H 1.080965 3.393152 2.126572 3.862052 3.379722 46 H 3.381711 1.079854 3.861503 2.143441 3.389366 47 H 2.141408 3.862072 1.080325 3.397199 2.150161 48 H 3.861567 2.142096 3.397339 1.080423 2.149009 31 32 33 34 35 31 C 0.000000 32 H 9.761024 0.000000 33 H 8.306164 3.327125 0.000000 34 H 9.856471 2.570045 1.773789 0.000000 35 H 8.143595 3.051638 4.220343 4.676706 0.000000 36 H 9.885017 2.508028 4.710822 4.521359 1.771462 37 H 8.978718 2.481986 4.887244 4.824678 1.768648 38 H 8.657265 4.021516 2.529923 3.476802 3.440713 39 H 10.394057 4.259534 4.486761 4.652243 3.443202 40 H 13.878889 4.514031 6.118340 4.702474 6.482515 41 H 12.867091 5.747698 6.554933 6.208681 5.498776 42 H 11.899605 4.686933 3.637043 2.543394 6.701557 43 H 6.622198 5.159606 4.588990 5.145663 5.893027 44 H 11.349564 6.845091 4.764388 5.173404 7.097809 45 H 4.571789 6.839076 5.869105 6.893780 6.635259 46 H 4.588681 5.532988 4.463908 5.912476 3.688619 47 H 2.665189 8.940538 7.657129 8.958215 8.102200 48 H 2.666934 8.006153 6.662813 8.249560 5.948185 36 37 38 39 40 36 H 0.000000 37 H 1.768488 0.000000 38 H 3.923085 4.784947 0.000000 39 H 3.028850 4.587572 2.402009 0.000000 40 H 5.014781 6.205103 5.974195 4.938210 0.000000 41 H 4.424193 6.190590 4.727824 2.497172 4.284129 42 H 6.213668 6.991254 4.555083 5.339602 4.216057 43 H 6.831283 5.669547 6.558361 8.232316 9.326700 44 H 7.099566 8.264243 3.743866 4.596137 6.582802 45 H 7.973841 6.749608 7.386004 9.197597 11.158091 46 H 5.408028 4.836986 4.354890 5.887635 9.425726 47 H 9.672418 8.509763 8.749481 10.620458 13.244859 48 H 7.710749 7.103815 6.416997 7.943160 11.843720 41 42 43 44 45 41 H 0.000000 42 H 6.130282 0.000000 43 H 10.389899 7.450657 0.000000 44 H 5.500474 4.153197 9.282260 0.000000 45 H 11.556353 9.168861 2.261546 10.225167 0.000000 46 H 8.354723 8.019923 4.768402 7.679340 4.279764 47 H 13.081293 11.123586 4.704284 11.484061 2.451546 48 H 10.376789 10.220306 6.322697 9.306723 4.942432 46 47 48 46 H 0.000000 47 H 4.941823 0.000000 48 H 2.477905 4.287612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891472 0.0624373 0.0605103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3662091297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3263767676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000010 -0.000027 0.000004 Rot= 1.000000 -0.000043 -0.000002 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 961. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3575 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2395 755. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054956 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010101 -0.000000056 -0.000021173 2 9 -0.000002082 -0.000000520 -0.000006788 3 9 0.000004835 -0.000000465 0.000002580 4 8 0.000006625 0.000002832 -0.000010196 5 7 0.000016737 -0.000000730 0.000004895 6 7 0.000011692 0.000004206 0.000001459 7 7 0.000002665 0.000010055 0.000001529 8 7 0.000007260 -0.000020567 -0.000007233 9 7 -0.000004603 0.000006356 0.000001382 10 6 -0.000001604 -0.000010166 0.000000370 11 6 -0.000001621 0.000011268 0.000001664 12 6 -0.000011961 -0.000003129 0.000007344 13 6 -0.000000033 0.000003252 -0.000020587 14 6 0.000000071 -0.000008372 -0.000012609 15 6 -0.000001165 -0.000004144 0.000022206 16 6 -0.000017952 -0.000009666 0.000018783 17 6 0.000009328 0.000001530 0.000006706 18 6 -0.000018750 -0.000002373 -0.000005791 19 6 0.000021352 0.000000074 0.000013914 20 6 -0.000012516 -0.000004468 0.000004129 21 6 -0.000010808 -0.000014465 0.000012196 22 6 0.000012961 -0.000005009 0.000006267 23 6 -0.000003769 0.000004379 -0.000028555 24 6 0.000010460 -0.000001033 0.000005078 25 6 -0.000011831 0.000009452 0.000012447 26 6 0.000007904 0.000003144 -0.000001297 27 6 0.000000504 0.000007240 -0.000021878 28 6 -0.000010680 -0.000003847 0.000012024 29 6 -0.000003605 0.000000616 0.000010572 30 6 0.000002668 0.000008704 -0.000012894 31 6 0.000001298 0.000001309 0.000005722 32 1 0.000004901 -0.000007652 -0.000002723 33 1 0.000001483 -0.000002045 -0.000000204 34 1 -0.000002604 -0.000003630 -0.000005140 35 1 0.000000324 0.000002892 -0.000001745 36 1 0.000002241 0.000002078 -0.000001927 37 1 -0.000000642 0.000002546 -0.000004681 38 1 -0.000001812 0.000002677 0.000002594 39 1 0.000000421 0.000003480 0.000002441 40 1 -0.000002457 -0.000004105 -0.000002944 41 1 -0.000001315 0.000003833 -0.000001488 42 1 -0.000001259 0.000008673 0.000009141 43 1 0.000002379 -0.000002842 -0.000001777 44 1 0.000001056 -0.000000909 0.000003436 45 1 -0.000000084 -0.000001156 0.000000878 46 1 0.000002776 0.000003268 0.000002796 47 1 0.000002075 0.000001086 0.000001506 48 1 -0.000000762 0.000006399 -0.000002428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028555 RMS 0.000008177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016334 RMS 0.000004051 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.11D-08 DEPred=-3.01D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.96D-03 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00124 0.00289 0.00407 0.00536 0.00786 Eigenvalues --- 0.00903 0.01099 0.01338 0.01583 0.01678 Eigenvalues --- 0.01761 0.01845 0.01883 0.02036 0.02104 Eigenvalues --- 0.02117 0.02180 0.02187 0.02201 0.02221 Eigenvalues --- 0.02224 0.02227 0.02239 0.02255 0.02260 Eigenvalues --- 0.02284 0.02292 0.02314 0.02318 0.02331 Eigenvalues --- 0.02421 0.02532 0.02634 0.02839 0.02964 Eigenvalues --- 0.03720 0.03969 0.04875 0.05151 0.05466 Eigenvalues --- 0.05549 0.05649 0.05718 0.05764 0.05980 Eigenvalues --- 0.06712 0.07112 0.08167 0.09360 0.12752 Eigenvalues --- 0.15498 0.15921 0.15976 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16014 0.16085 0.16210 0.16678 0.16967 Eigenvalues --- 0.17730 0.18808 0.19329 0.22035 0.22322 Eigenvalues --- 0.22540 0.22971 0.23491 0.23591 0.23856 Eigenvalues --- 0.24197 0.24594 0.24902 0.24968 0.25014 Eigenvalues --- 0.25030 0.25228 0.25505 0.25702 0.27007 Eigenvalues --- 0.27681 0.28391 0.29439 0.29523 0.30507 Eigenvalues --- 0.31488 0.32659 0.33724 0.34200 0.34948 Eigenvalues --- 0.34966 0.35005 0.35137 0.35236 0.35730 Eigenvalues --- 0.35857 0.35934 0.35970 0.36011 0.36044 Eigenvalues --- 0.36143 0.36167 0.36360 0.36405 0.36478 Eigenvalues --- 0.36710 0.40897 0.41574 0.42156 0.42890 Eigenvalues --- 0.43543 0.43935 0.44920 0.46079 0.46904 Eigenvalues --- 0.46976 0.47352 0.48020 0.48303 0.48513 Eigenvalues --- 0.48841 0.49007 0.49740 0.52137 0.53404 Eigenvalues --- 0.53713 0.53954 0.56391 0.58590 0.60389 Eigenvalues --- 0.63010 0.66040 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.45016630D-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: 1.41403 -0.41403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053466 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29778 -0.00002 -0.00003 -0.00004 -0.00006 3.29772 R2 3.23490 0.00001 -0.00001 0.00002 0.00001 3.23491 R3 2.55768 -0.00001 -0.00000 -0.00001 -0.00001 2.55766 R4 2.52944 -0.00001 0.00002 -0.00001 0.00001 2.52945 R5 2.65418 0.00001 0.00002 0.00001 0.00003 2.65420 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55086 0.00001 -0.00000 0.00001 0.00001 2.55086 R8 2.72914 -0.00000 0.00001 -0.00001 0.00000 2.72914 R9 2.53233 0.00001 -0.00001 0.00002 0.00000 2.53234 R10 2.44481 0.00001 0.00001 0.00001 0.00001 2.44483 R11 2.59860 -0.00001 -0.00000 -0.00001 -0.00002 2.59859 R12 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R13 2.49319 -0.00000 0.00001 -0.00001 -0.00000 2.49319 R14 2.55405 -0.00001 -0.00000 -0.00001 -0.00002 2.55403 R15 2.19045 -0.00000 -0.00000 -0.00000 -0.00000 2.19044 R16 2.93655 0.00000 -0.00002 -0.00000 -0.00003 2.93652 R17 2.91655 0.00001 0.00000 0.00001 0.00001 2.91657 R18 2.88440 0.00001 -0.00001 0.00002 0.00001 2.88442 R19 2.88376 0.00001 -0.00001 0.00002 0.00001 2.88377 R20 2.83398 0.00001 0.00000 0.00001 0.00001 2.83400 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05180 -0.00000 0.00000 -0.00001 -0.00001 2.05179 R24 2.62579 0.00002 0.00001 0.00003 0.00003 2.62582 R25 2.63069 -0.00001 -0.00001 -0.00001 -0.00002 2.63067 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R28 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R29 2.60811 -0.00001 0.00000 -0.00002 -0.00002 2.60809 R30 2.62266 0.00001 0.00001 0.00002 0.00002 2.62269 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58586 0.00000 0.00001 0.00000 0.00001 2.58587 R33 2.77133 0.00001 0.00000 0.00002 0.00002 2.77135 R34 2.61434 0.00002 -0.00001 0.00002 0.00002 2.61436 R35 2.03869 0.00000 -0.00000 0.00000 0.00000 2.03869 R36 2.61212 -0.00001 -0.00001 -0.00002 -0.00002 2.61210 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03559 -0.00000 0.00000 0.00000 0.00000 2.03559 R39 2.03374 0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00001 2.64249 R41 2.64230 0.00001 -0.00001 0.00002 0.00001 2.64231 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61022 -0.00001 -0.00000 -0.00001 -0.00001 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61183 -0.00001 0.00001 -0.00001 -0.00000 2.61182 R46 2.04063 -0.00000 -0.00000 -0.00001 -0.00001 2.04062 R47 2.64281 0.00001 -0.00000 0.00001 0.00001 2.64282 R48 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R49 2.64067 -0.00000 -0.00001 -0.00000 -0.00001 2.64067 R50 2.04170 0.00000 -0.00000 0.00001 0.00001 2.04171 R51 2.69743 -0.00000 0.00001 -0.00001 -0.00000 2.69743 A1 1.55871 0.00000 0.00000 0.00001 0.00002 1.55873 A2 1.86666 -0.00000 -0.00000 -0.00001 -0.00001 1.86665 A3 2.09235 0.00001 0.00002 0.00000 0.00002 2.09237 A4 1.91178 -0.00000 0.00000 0.00001 0.00002 1.91179 A5 2.26984 -0.00001 -0.00002 -0.00003 -0.00005 2.26979 A6 1.95539 0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78926 -0.00000 -0.00000 -0.00001 -0.00001 1.78925 A8 1.79061 0.00001 -0.00001 0.00002 0.00002 1.79062 A9 1.87177 -0.00000 -0.00001 -0.00000 -0.00001 1.87176 A10 1.89737 0.00000 -0.00001 -0.00001 -0.00001 1.89736 A11 1.93023 -0.00000 -0.00002 0.00001 -0.00001 1.93022 A12 1.92129 -0.00001 0.00001 -0.00003 -0.00002 1.92127 A13 1.91044 0.00001 0.00001 0.00002 0.00004 1.91047 A14 1.93181 -0.00000 0.00001 0.00000 0.00001 1.93182 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93690 A16 1.94655 -0.00000 0.00001 0.00000 0.00001 1.94657 A17 1.85421 0.00000 0.00000 0.00003 0.00003 1.85424 A18 1.92194 0.00000 0.00001 0.00002 0.00003 1.92197 A19 1.91673 -0.00000 -0.00001 -0.00003 -0.00003 1.91670 A20 1.88556 -0.00000 -0.00002 -0.00002 -0.00004 1.88552 A21 1.92946 0.00001 -0.00000 0.00002 0.00002 1.92947 A22 1.90286 -0.00000 0.00001 0.00000 0.00001 1.90287 A23 1.88151 -0.00000 -0.00001 -0.00001 -0.00002 1.88149 A24 1.88794 -0.00000 -0.00002 0.00001 -0.00001 1.88793 A25 1.95360 -0.00001 0.00002 -0.00004 -0.00002 1.95358 A26 1.90800 0.00000 0.00001 0.00002 0.00002 1.90802 A27 2.14006 -0.00000 -0.00001 0.00000 -0.00000 2.14006 A28 2.10964 -0.00000 0.00000 -0.00001 -0.00000 2.10964 A29 2.03348 0.00000 0.00000 0.00000 0.00001 2.03349 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93032 -0.00000 -0.00000 -0.00001 -0.00001 1.93031 A32 1.92272 -0.00000 0.00001 -0.00001 0.00000 1.92272 A33 1.90276 0.00000 -0.00001 0.00001 -0.00000 1.90276 A34 1.89863 0.00000 0.00000 0.00001 0.00001 1.89864 A35 1.89594 0.00000 -0.00000 0.00000 0.00000 1.89595 A36 1.98654 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11867 -0.00000 -0.00002 0.00000 -0.00002 2.11865 A38 2.17793 0.00000 0.00002 -0.00000 0.00002 2.17795 A39 2.07512 0.00000 0.00000 0.00001 0.00001 2.07513 A40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 A41 2.16022 -0.00001 -0.00000 -0.00002 -0.00002 2.16020 A42 2.12900 0.00000 -0.00000 0.00001 0.00000 2.12901 A43 2.05677 -0.00000 0.00001 -0.00001 0.00000 2.05677 A44 2.09739 0.00000 -0.00001 0.00001 -0.00000 2.09738 A45 1.99949 0.00000 -0.00001 0.00001 0.00000 1.99949 A46 2.07264 0.00000 -0.00000 0.00001 0.00001 2.07264 A47 2.21105 -0.00000 0.00001 -0.00002 -0.00001 2.21104 A48 2.04461 0.00000 -0.00001 0.00001 0.00001 2.04461 A49 2.11426 0.00000 -0.00000 0.00001 0.00001 2.11427 A50 2.12431 -0.00000 0.00001 -0.00003 -0.00001 2.12430 A51 2.06810 -0.00000 -0.00000 -0.00001 -0.00001 2.06809 A52 2.12334 0.00000 -0.00000 0.00001 0.00001 2.12334 A53 2.09175 -0.00000 0.00000 -0.00000 0.00000 2.09175 A54 1.92741 -0.00001 0.00000 -0.00002 -0.00002 1.92740 A55 2.14051 0.00001 0.00001 0.00006 0.00006 2.14057 A56 2.21526 -0.00001 -0.00001 -0.00003 -0.00005 2.21521 A57 1.92463 -0.00001 -0.00000 -0.00002 -0.00002 1.92460 A58 2.10870 0.00001 -0.00001 0.00002 0.00001 2.10871 A59 2.24986 0.00000 0.00001 0.00000 0.00001 2.24987 A60 2.06795 -0.00000 -0.00000 -0.00001 -0.00002 2.06793 A61 2.08428 0.00000 -0.00001 0.00002 0.00001 2.08429 A62 2.13096 0.00000 0.00001 -0.00000 0.00001 2.13097 A63 2.12626 -0.00000 0.00000 -0.00001 -0.00001 2.12626 A64 2.08162 0.00000 0.00001 0.00000 0.00001 2.08163 A65 2.07531 0.00000 -0.00001 0.00001 -0.00001 2.07530 A66 2.00548 -0.00000 0.00000 0.00000 0.00000 2.00548 A67 2.12277 -0.00000 0.00000 -0.00002 -0.00002 2.12275 A68 2.15493 0.00001 -0.00001 0.00002 0.00001 2.15494 A69 2.10837 -0.00000 0.00001 -0.00000 0.00000 2.10838 A70 2.09854 0.00000 0.00001 -0.00000 0.00001 2.09854 A71 2.07625 0.00000 -0.00002 0.00000 -0.00001 2.07623 A72 2.10755 -0.00000 0.00001 -0.00001 -0.00000 2.10755 A73 2.07134 0.00000 0.00001 -0.00000 0.00000 2.07134 A74 2.10429 0.00000 -0.00001 0.00001 0.00000 2.10429 A75 2.09130 0.00000 0.00000 -0.00000 0.00000 2.09130 A76 2.10153 0.00000 -0.00001 0.00001 -0.00000 2.10153 A77 2.09035 -0.00000 0.00000 -0.00001 -0.00000 2.09034 A78 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A79 2.10127 -0.00000 -0.00001 -0.00001 -0.00001 2.10125 A80 2.09000 0.00000 0.00000 -0.00000 0.00000 2.09000 A81 2.09191 0.00000 -0.00001 -0.00000 -0.00001 2.09190 A82 2.09425 -0.00000 0.00001 0.00000 0.00001 2.09426 A83 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A84 3.14077 0.00001 0.00001 0.00003 0.00003 3.14080 A85 3.14172 -0.00000 0.00001 0.00003 0.00004 3.14176 D1 0.00546 -0.00000 -0.00001 -0.00003 -0.00004 0.00542 D2 -3.12704 -0.00000 -0.00002 0.00001 -0.00001 -3.12705 D3 -0.00512 0.00000 0.00002 0.00003 0.00004 -0.00508 D4 3.13492 0.00000 0.00007 -0.00000 0.00007 3.13500 D5 -2.87148 0.00000 -0.00006 0.00004 -0.00003 -2.87151 D6 -0.79464 -0.00000 -0.00006 -0.00000 -0.00006 -0.79471 D7 1.32965 -0.00000 -0.00006 0.00000 -0.00006 1.32958 D8 3.02597 -0.00001 0.00005 -0.00019 -0.00014 3.02583 D9 0.01569 -0.00000 0.00000 -0.00007 -0.00006 0.01563 D10 -1.01603 -0.00000 0.00003 0.00004 0.00007 -1.01596 D11 1.05720 0.00000 0.00001 0.00007 0.00008 1.05728 D12 3.12670 0.00000 0.00002 0.00008 0.00010 3.12680 D13 1.96365 -0.00000 0.00009 -0.00011 -0.00002 1.96363 D14 -2.24631 -0.00000 0.00007 -0.00008 -0.00001 -2.24632 D15 -0.17680 -0.00000 0.00007 -0.00007 0.00001 -0.17679 D16 -0.02224 0.00001 -0.00002 0.00015 0.00013 -0.02211 D17 3.12349 0.00001 -0.00002 0.00014 0.00012 3.12361 D18 -3.01497 0.00001 -0.00007 0.00029 0.00021 -3.01476 D19 0.13076 0.00001 -0.00007 0.00027 0.00021 0.13096 D20 -0.00414 0.00000 -0.00001 0.00003 0.00003 -0.00411 D21 3.12801 0.00000 0.00000 -0.00001 -0.00001 3.12800 D22 0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00004 D23 -3.13636 -0.00000 -0.00005 -0.00001 -0.00006 -3.13642 D24 -0.00458 -0.00000 0.00001 -0.00004 -0.00002 -0.00460 D25 3.13136 0.00000 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1.07483 D62 -1.02139 0.00000 -0.00005 0.00007 0.00002 -1.02137 D63 1.85428 -0.00000 0.00011 -0.00022 -0.00011 1.85417 D64 -1.27719 0.00000 0.00010 -0.00017 -0.00007 -1.27726 D65 -2.27051 0.00000 0.00013 -0.00021 -0.00008 -2.27060 D66 0.88120 0.00000 0.00012 -0.00016 -0.00004 0.88116 D67 -0.17722 -0.00000 0.00011 -0.00024 -0.00013 -0.17735 D68 2.97449 -0.00000 0.00010 -0.00019 -0.00009 2.97440 D69 0.00672 0.00000 0.00000 -0.00002 -0.00002 0.00670 D70 3.14045 -0.00000 -0.00000 -0.00002 -0.00002 3.14043 D71 -3.13697 0.00000 0.00002 -0.00000 0.00001 -3.13696 D72 -0.00324 0.00000 0.00001 0.00000 0.00001 -0.00323 D73 3.14069 0.00000 0.00000 0.00002 0.00002 3.14071 D74 0.00608 -0.00000 0.00001 0.00000 0.00001 0.00609 D75 0.00115 -0.00000 -0.00001 -0.00000 -0.00001 0.00115 D76 -3.13346 -0.00000 0.00000 -0.00002 -0.00002 -3.13348 D77 3.13666 -0.00000 -0.00001 0.00000 -0.00001 3.13665 D78 -0.00165 -0.00000 -0.00001 -0.00000 -0.00002 -0.00166 D79 0.00281 0.00000 -0.00001 -0.00000 -0.00001 0.00281 D80 -3.13549 0.00000 -0.00000 -0.00001 -0.00001 -3.13550 D81 0.00117 0.00000 0.00001 0.00000 0.00001 0.00117 D82 -3.14096 -0.00000 -0.00000 -0.00002 -0.00002 -3.14098 D83 3.13562 0.00000 -0.00000 0.00002 0.00001 3.13563 D84 -0.00651 -0.00000 -0.00001 -0.00000 -0.00002 -0.00652 D85 0.00406 -0.00000 -0.00003 -0.00001 -0.00004 0.00403 D86 -3.13582 0.00000 -0.00009 0.00002 -0.00007 -3.13590 D87 3.13997 -0.00000 0.00005 -0.00001 0.00004 3.14001 D88 0.00008 0.00000 -0.00001 0.00002 0.00000 0.00008 D89 -3.03433 -0.00000 -0.00074 -0.00010 -0.00084 -3.03517 D90 0.10748 -0.00000 -0.00074 -0.00008 -0.00082 0.10666 D91 0.11316 -0.00000 -0.00081 -0.00010 -0.00091 0.11225 D92 -3.02821 -0.00000 -0.00081 -0.00009 -0.00090 -3.02911 D93 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D94 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00025 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00349 D96 3.13803 -0.00000 0.00000 0.00001 0.00001 3.13803 D97 3.13988 -0.00000 -0.00000 0.00000 0.00000 3.13988 D98 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00165 D99 -0.00119 0.00000 0.00000 0.00002 0.00003 -0.00116 D100 3.14047 0.00000 0.00001 0.00002 0.00003 3.14050 D101 -3.13757 0.00000 -0.00004 0.00001 -0.00004 -3.13761 D102 0.01268 0.00000 -0.00010 -0.00000 -0.00010 0.01258 D103 0.00380 -0.00000 -0.00004 -0.00001 -0.00005 0.00375 D104 -3.12913 -0.00000 -0.00010 -0.00002 -0.00012 -3.12925 D105 3.13850 -0.00000 0.00004 -0.00001 0.00003 3.13853 D106 -0.00087 -0.00000 0.00004 -0.00001 0.00003 -0.00083 D107 -0.00288 0.00000 0.00004 0.00001 0.00005 -0.00284 D108 3.14094 0.00000 0.00004 0.00001 0.00005 3.14099 D109 -0.00228 0.00000 0.00002 0.00000 0.00003 -0.00226 D110 -3.13963 -0.00000 -0.00001 -0.00000 -0.00001 -3.13965 D111 3.13076 0.00000 0.00008 0.00001 0.00009 3.13085 D112 -0.00659 0.00000 0.00005 0.00000 0.00005 -0.00654 D113 0.00046 -0.00000 -0.00001 -0.00000 -0.00001 0.00045 D114 -3.14017 0.00000 -0.00001 0.00000 -0.00001 -3.14019 D115 3.13978 -0.00000 -0.00001 -0.00001 -0.00002 3.13976 D116 -0.00085 -0.00000 -0.00002 -0.00000 -0.00002 -0.00087 D117 -0.00020 0.00000 0.00001 -0.00000 0.00001 -0.00019 D118 -3.13992 -0.00000 -0.00000 -0.00001 -0.00001 -3.13993 D119 3.13718 0.00000 0.00004 0.00001 0.00005 3.13722 D120 -0.00254 0.00000 0.00003 0.00000 0.00003 -0.00252 D121 0.00111 -0.00000 -0.00002 0.00000 -0.00002 0.00109 D122 3.14083 0.00000 -0.00000 0.00001 0.00000 3.14083 D123 -3.14144 -0.00000 -0.00001 -0.00000 -0.00002 -3.14145 D124 -0.00172 -0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003415 0.000006 NO RMS Displacement 0.000535 0.000004 NO Predicted change in Energy=-1.225086D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735188 -1.591539 2.605057 2 9 0 -3.553012 -0.920350 1.743557 3 9 0 -6.929898 -0.948462 -1.487378 4 8 0 -0.781860 0.294271 -1.226536 5 7 0 -2.161116 1.985770 0.795276 6 7 0 1.557103 -1.052940 0.243468 7 7 0 -1.950391 2.721739 -0.316507 8 7 0 -3.767113 3.466137 0.787650 9 7 0 8.635557 0.817456 -1.739859 10 6 0 -1.499661 -0.194300 -0.122542 11 6 0 -0.867858 -1.558485 0.270591 12 6 0 -1.360700 0.809215 1.041791 13 6 0 -2.968075 -0.399552 -0.485075 14 6 0 -0.773151 -2.485223 -0.938102 15 6 0 0.485760 -1.379727 0.890934 16 6 0 -3.928641 -0.755458 0.453767 17 6 0 -3.409778 -0.237572 -1.795255 18 6 0 2.648414 -0.944534 1.073063 19 6 0 -5.262055 -0.945779 0.152801 20 6 0 -4.738988 -0.419358 -2.150679 21 6 0 -3.253988 2.433368 1.428546 22 6 0 2.387781 -1.199165 2.392040 23 6 0 -5.642890 -0.770371 -1.165590 24 6 0 3.942504 -0.573163 0.491563 25 6 0 -2.938399 3.596808 -0.271975 26 6 0 5.117113 -0.566288 1.250260 27 6 0 4.007814 -0.215134 -0.858495 28 6 0 6.324090 -0.208316 0.681978 29 6 0 5.210604 0.143649 -1.437132 30 6 0 6.377804 0.149834 -0.668837 31 6 0 7.623525 0.518427 -1.260314 32 1 0 -1.528153 -1.995575 1.020955 33 1 0 -0.314383 1.100836 1.115609 34 1 0 -1.681863 0.381232 1.986546 35 1 0 -0.089692 -2.061947 -1.669556 36 1 0 -1.750944 -2.614443 -1.399258 37 1 0 -0.400347 -3.461657 -0.633971 38 1 0 -1.004169 1.235951 -1.314722 39 1 0 -2.679791 0.031464 -2.543926 40 1 0 -5.973385 -1.216642 0.917339 41 1 0 -5.075734 -0.292895 -3.168567 42 1 0 -3.624873 1.984973 2.335032 43 1 0 3.061679 -1.176520 3.230836 44 1 0 -3.056559 4.354055 -1.028519 45 1 0 5.093322 -0.850302 2.292977 46 1 0 3.098632 -0.222250 -1.441087 47 1 0 7.228022 -0.206945 1.273596 48 1 0 5.254153 0.420525 -2.480570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425080 0.000000 3 F 8.712928 4.673659 0.000000 4 O 4.531978 4.239815 6.277801 0.000000 5 N 4.945808 3.358890 6.046611 2.975103 0.000000 6 N 2.557878 5.327394 8.662328 3.073539 4.833570 7 N 5.861078 4.480744 6.295776 2.843628 1.349858 8 N 7.010975 4.494537 5.887924 4.798897 2.184210 9 N 9.332598 12.795130 15.667341 9.445897 11.151682 10 C 3.792970 2.868052 5.649691 1.404544 2.456139 11 C 2.832063 3.128401 6.341207 2.383587 3.809141 12 C 3.549671 2.879253 6.364125 2.396984 1.444201 13 C 4.968290 2.362240 4.123343 2.410537 2.824932 14 C 3.953193 4.167463 6.369370 2.794433 4.992076 15 C 1.745078 4.153273 7.799637 2.982082 4.282718 16 C 5.203689 1.353456 3.579503 3.718545 3.279497 17 C 6.194895 3.606923 3.604358 2.740848 3.635005 18 C 2.534967 6.237614 9.914632 4.311563 5.638743 19 C 6.511335 2.334947 2.339208 4.848963 4.315389 20 C 7.345586 4.101536 2.349469 4.125792 4.594422 21 C 5.787710 3.381726 5.783745 4.211486 1.340055 22 C 1.711841 5.982582 10.096132 5.036971 5.778056 23 C 7.454661 3.585138 1.338527 4.976623 4.854282 24 C 3.973768 7.607285 11.057404 5.101365 6.625297 25 C 6.977929 4.984459 6.169987 4.058152 2.082940 26 C 4.699775 8.691362 12.360065 6.455461 7.726101 27 C 4.959916 8.027085 10.980291 4.830727 6.755341 28 C 6.070203 9.959472 13.450729 7.374927 8.765019 29 C 6.275311 9.383487 12.189627 5.998055 7.919552 30 C 6.752029 10.275507 13.378012 7.182805 8.855927 31 C 8.175711 11.662259 14.628924 8.408441 10.105332 32 H 2.792013 2.403812 6.047067 3.294171 4.037657 33 H 3.250991 3.868879 7.398662 2.520858 2.072714 34 H 3.180647 2.292238 6.432581 3.337883 2.055079 35 H 4.378816 4.994714 6.932636 2.495421 5.172060 36 H 4.823041 3.999336 5.441031 3.070761 5.113333 37 H 3.908719 4.695761 7.048368 3.821476 5.900636 38 H 5.136607 4.527616 6.317890 0.971576 2.520485 39 H 6.388134 4.477831 4.487756 2.325236 3.903666 40 H 6.927762 2.574613 2.601827 5.816441 4.980335 41 H 8.293855 5.180863 2.587293 4.749063 5.422118 42 H 5.645749 2.965789 5.842863 4.860654 2.124484 43 H 2.444668 6.784671 11.051930 6.066645 6.573402 44 H 7.932863 5.979149 6.582553 4.657823 3.120388 45 H 4.431722 8.664055 12.603909 6.943687 7.931789 46 H 4.881814 7.407676 10.054896 3.920593 6.127121 47 H 6.771026 10.814828 14.443667 8.405956 9.653636 48 H 7.094580 9.859379 12.300880 6.166198 8.256353 6 7 8 9 10 6 N 0.000000 7 N 5.183077 0.000000 8 N 7.004675 2.252503 0.000000 9 N 7.585280 10.849632 12.931745 0.000000 10 C 3.196097 2.957036 4.400976 10.313196 0.000000 11 C 2.477246 4.453861 5.824076 10.000095 1.553940 12 C 3.552255 2.418772 3.593695 10.376069 1.543380 13 C 4.629787 3.287332 4.147510 11.734558 1.526367 14 C 2.979535 5.374452 6.881913 10.003714 2.537969 15 C 1.293746 4.920851 6.448256 8.841259 2.524732 16 C 5.497828 4.074027 4.237858 12.850880 2.558705 17 C 5.430574 3.615802 4.529520 12.091577 2.539368 18 C 1.375114 6.043300 7.790665 6.845657 4.381649 19 C 6.820603 4.963674 4.701371 14.136293 3.846575 20 C 6.765658 4.583333 4.967433 13.437891 3.828476 21 C 6.058495 2.197211 1.319339 12.410127 3.519685 22 C 2.308196 6.444335 7.888081 7.757193 4.737624 23 C 7.342015 5.152700 5.028090 14.377935 4.311165 24 C 2.445787 6.799675 8.708720 5.379387 5.489793 25 C 6.488095 1.320564 1.351535 11.993162 4.057684 26 C 3.731505 7.950818 9.767494 4.820270 6.767915 27 C 2.814644 6.664772 8.758484 4.822764 5.556469 28 C 4.861053 8.834548 10.739886 3.501483 7.865019 29 C 4.195749 7.692997 9.827919 3.503707 6.846168 30 C 5.051547 8.723398 10.772120 2.586552 7.903881 31 C 6.444534 9.869409 11.942771 1.159133 9.221444 32 H 3.318412 4.921396 5.907425 10.901204 2.133773 33 H 2.983596 2.711974 4.198041 9.398693 2.148321 34 H 3.947920 3.294562 3.911810 10.978412 2.193783 35 H 2.718399 5.308163 7.079619 9.188356 2.805240 36 H 4.009990 5.448575 6.769118 10.944101 2.747770 37 H 3.225434 6.382617 7.832653 10.058894 3.485064 38 H 3.771882 2.024681 4.126446 9.658167 1.926766 39 H 5.186210 3.568052 4.907000 11.371077 2.703105 40 H 7.562352 5.763480 5.178115 14.987309 4.705395 41 H 7.497612 5.195193 5.611993 13.830169 4.698541 42 H 6.360537 3.221393 2.146735 12.972508 3.912215 43 H 3.347146 7.273302 8.611378 7.729932 5.745931 44 H 7.220763 2.096431 2.142838 12.235976 4.892061 45 H 4.092235 8.317619 9.970204 5.620730 7.052127 46 H 2.429832 5.951839 8.106165 5.641612 4.783685 47 H 5.825477 9.764675 11.602615 3.480153 8.838655 48 H 4.822827 7.866652 10.066790 3.484264 7.179994 11 12 13 14 15 11 C 0.000000 12 C 2.538433 0.000000 13 C 2.514969 2.525092 0.000000 14 C 1.526025 3.888253 3.061527 0.000000 15 C 1.499687 2.867689 3.844883 2.480394 0.000000 16 C 3.169668 3.064032 1.389525 3.858303 4.479706 17 C 3.531840 3.652850 1.392089 3.569097 4.867787 18 C 3.658560 4.376027 5.854037 4.257419 2.213512 19 C 4.438271 4.369311 2.442866 4.869314 5.811242 20 C 4.705933 4.807710 2.431206 4.633142 6.121414 21 C 4.792637 2.524281 3.430617 5.995675 5.367909 22 C 3.902415 4.461824 6.132077 4.768153 2.429734 23 C 5.048234 5.069987 2.784823 5.167865 6.493147 24 C 4.915208 5.507967 6.981409 5.285577 3.571991 25 C 5.581986 3.462050 4.002147 6.490233 6.151677 26 C 6.145249 6.625522 8.271001 6.570118 4.715955 27 C 5.181853 5.786305 6.988310 5.293134 4.101419 28 C 7.329141 7.760209 9.367118 7.627568 5.958352 29 C 6.539211 7.054791 8.251804 6.554794 5.483130 30 C 7.503366 7.952703 9.363816 7.625758 6.283998 31 C 8.874729 9.279038 10.659534 8.923559 7.692759 32 H 1.090910 2.809861 2.624650 2.155850 2.109982 33 H 2.844711 1.088702 3.443172 4.157887 2.616086 34 H 2.714702 1.085761 2.893592 4.194745 2.999989 35 H 2.150160 4.148546 3.528688 1.086878 2.711583 36 H 2.164090 4.222848 2.687542 1.088780 3.431086 37 H 2.158440 4.687302 3.998985 1.088531 2.728544 38 H 3.215692 2.421234 2.687027 3.747313 3.731834 39 H 3.705745 3.899008 2.123147 3.542268 4.879594 40 H 5.157669 5.039488 3.415595 5.665192 6.461258 41 H 5.579942 5.722171 3.413903 5.319164 6.970723 42 H 4.941573 2.860307 3.751045 6.231242 5.504900 43 H 4.934593 5.319070 7.125279 5.813662 3.485942 44 H 6.437098 4.441623 4.785389 7.210954 7.007752 45 H 6.334606 6.780403 8.538552 6.894080 4.845166 46 H 4.521992 5.207134 6.144129 4.512732 3.688519 47 H 8.268975 8.651732 10.348450 8.608190 6.854191 48 H 6.997456 7.504292 8.500563 6.866657 6.111098 16 17 18 19 20 16 C 0.000000 17 C 2.365487 0.000000 18 C 6.608852 6.740084 0.000000 19 C 1.380144 2.779822 7.963819 0.000000 20 C 2.748229 1.387865 8.077254 2.420070 0.000000 21 C 3.402053 4.189402 6.809915 4.132614 4.811873 22 C 6.622006 7.215941 1.368381 7.974860 8.487357 23 C 2.358218 2.380576 8.589972 1.383459 1.382262 24 C 7.873347 7.707024 1.466536 9.218325 9.075980 25 C 4.522112 4.152716 7.324301 5.120050 4.785523 26 C 9.082723 9.060414 2.503786 10.443925 10.427402 27 C 8.062338 7.476543 2.472025 9.353451 8.844094 28 C 10.269855 10.044189 3.769026 11.621645 11.421916 29 C 9.376017 8.636236 3.748338 10.648537 9.991021 30 C 10.406854 9.859801 4.259133 11.720145 11.229555 31 C 11.747910 11.072103 5.686531 13.045266 12.429960 32 H 2.760784 3.816035 4.307101 3.974643 4.780500 33 H 4.116640 4.454878 3.600488 5.440137 5.705853 34 H 2.947793 4.203645 4.619892 4.235723 5.206110 35 H 4.577438 3.790398 4.033336 5.596441 4.954344 36 H 3.410556 2.925416 5.315573 4.185837 3.783046 37 H 4.577723 4.560700 4.306369 5.530358 5.511787 38 H 3.955477 2.861667 4.878257 5.004315 4.169861 39 H 3.341413 1.079708 6.513444 3.859460 2.144336 40 H 2.146758 3.858605 8.627498 1.078831 3.401784 41 H 3.827675 2.159735 8.836205 3.390053 1.079578 42 H 3.337872 4.695236 7.037663 4.003973 5.209957 43 H 7.533523 8.247604 2.209205 8.877618 9.507071 44 H 5.391181 4.668586 8.064639 5.860715 5.184138 45 H 9.208013 9.454723 2.733980 10.574654 10.798431 46 H 7.297763 6.518057 2.654306 8.541959 7.872144 47 H 11.200183 11.071656 4.642958 12.562010 12.449100 48 H 9.711693 8.715874 4.613195 10.926668 10.033798 21 22 23 24 25 21 C 0.000000 22 C 6.778877 0.000000 23 C 4.764487 8.793877 0.000000 24 C 7.855360 2.533941 9.729585 0.000000 25 C 2.084457 7.646341 5.213930 8.081985 0.000000 26 C 8.894103 3.025467 11.029762 1.398347 9.194555 27 C 8.060949 3.762818 9.671539 1.398251 7.945110 28 C 9.963706 4.404613 12.121799 2.416882 10.058961 29 C 9.225196 4.943080 10.895297 2.416973 8.926822 30 C 10.118546 5.206636 12.066094 2.792837 9.941367 31 C 11.367377 6.610811 13.329206 4.220255 11.045700 32 H 4.770762 4.224771 4.818004 5.677289 5.910601 33 H 3.242661 3.771071 6.090835 4.616579 3.878237 34 H 2.644656 4.384528 5.191520 5.897402 4.125498 35 H 6.310219 4.835167 5.723648 4.810980 6.487671 36 H 5.977961 5.788437 4.313055 6.336985 6.423430 37 H 6.866482 4.695665 5.916916 5.335783 7.509639 38 H 3.744465 5.583476 5.056214 5.568226 3.225246 39 H 4.677540 7.180425 3.364922 7.309895 4.235601 40 H 4.580287 8.490239 2.155686 9.945864 5.813339 41 H 5.646656 9.351243 2.135782 9.736721 5.299834 42 H 1.077186 6.803969 4.890671 8.198026 3.140978 43 H 7.494478 1.076210 9.760278 2.939984 8.429429 44 H 3.124930 8.495841 5.741745 8.693389 1.076914 45 H 9.011510 2.729738 11.279819 2.155523 9.532277 46 H 7.459416 4.019022 8.763021 2.137848 7.238630 47 H 10.810541 5.065900 13.112110 3.397104 10.964189 48 H 9.577119 5.880631 11.040514 3.397266 9.060054 26 27 28 29 30 26 C 0.000000 27 C 2.408464 0.000000 28 C 1.381260 2.781768 0.000000 29 C 2.781156 1.382118 2.419578 0.000000 30 C 2.405225 2.405416 1.398520 1.397380 0.000000 31 C 3.709675 3.711191 2.447281 2.448246 1.427419 32 H 6.801104 6.111402 8.060206 7.485274 8.364350 33 H 5.683185 4.930543 6.780209 6.161021 6.990996 34 H 6.904056 6.389236 8.132942 7.699618 8.488984 35 H 6.154116 4.567067 7.078295 5.745591 6.908106 36 H 7.641014 6.261981 8.679122 7.488101 8.616919 37 H 6.509674 5.479252 7.585116 6.717594 7.680326 38 H 6.877303 5.237725 7.731500 6.311221 7.489349 39 H 8.691656 6.901127 9.567331 7.968432 9.250406 40 H 11.114538 10.187293 12.340989 11.509802 12.527374 41 H 11.112827 9.373011 12.032865 10.440172 11.731505 42 H 9.171041 8.561366 10.321093 9.781889 10.603986 43 H 2.918882 4.306049 4.251755 5.305718 5.288038 44 H 9.808748 8.414972 10.570601 9.286575 10.334992 45 H 1.080967 3.393161 2.126559 3.862047 3.379721 46 H 3.381712 1.079850 3.861499 2.143437 3.389364 47 H 2.141403 3.862074 1.080327 3.397196 2.150165 48 H 3.861564 2.142091 3.397339 1.080426 2.149009 31 32 33 34 35 31 C 0.000000 32 H 9.761025 0.000000 33 H 8.306299 3.327155 0.000000 34 H 9.856529 2.570058 1.773799 0.000000 35 H 8.143680 3.051627 4.220288 4.676667 0.000000 36 H 9.885082 2.508000 4.710792 4.521339 1.771460 37 H 8.978635 2.481960 4.887204 4.824643 1.768652 38 H 8.657650 4.021530 2.529935 3.476807 3.440684 39 H 10.394379 4.259523 4.486748 4.652244 3.443182 40 H 13.879071 4.514151 6.118359 4.702506 6.482624 41 H 12.867434 5.747743 6.554931 6.208703 5.498836 42 H 11.899736 4.686981 3.637036 2.543367 6.701625 43 H 6.622213 5.159553 4.588936 5.145487 5.893128 44 H 11.350329 6.845010 4.764477 5.173368 7.097768 45 H 4.571786 6.839125 5.868255 6.893019 6.635766 46 H 4.588675 5.532944 4.464966 5.913205 3.688102 47 H 2.665200 8.940561 7.656574 8.957695 8.102600 48 H 2.666933 8.006117 6.663627 8.250151 5.947865 36 37 38 39 40 36 H 0.000000 37 H 1.768487 0.000000 38 H 3.923054 4.784929 0.000000 39 H 3.028836 4.587558 2.401966 0.000000 40 H 5.014926 6.205273 5.974146 4.938207 0.000000 41 H 4.424282 6.190677 4.727764 2.497184 4.284124 42 H 6.213788 6.991303 4.555197 5.339813 4.216123 43 H 6.831305 5.669586 6.558448 8.232350 9.326643 44 H 7.099440 8.264169 3.743900 4.595999 6.582318 45 H 7.974257 6.750303 7.385617 9.197523 11.157894 46 H 5.407654 4.836119 4.356064 5.888191 9.426160 47 H 9.672746 8.510227 8.749303 10.620502 13.244756 48 H 7.710490 7.103143 6.418000 7.943731 11.844143 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389930 7.450334 0.000000 44 H 5.500093 4.153192 9.282360 0.000000 45 H 11.556335 9.167741 2.261320 10.224394 0.000000 46 H 8.355204 8.020999 4.768528 7.681091 4.279775 47 H 13.081384 11.122791 4.704176 11.483686 2.451528 48 H 10.377326 10.221283 6.322788 9.308547 4.942431 46 47 48 46 H 0.000000 47 H 4.941821 0.000000 48 H 2.477894 4.287615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891684 0.0624342 0.0605096 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3638323700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3239998768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000007 -0.000011 0.000011 Rot= 1.000000 -0.000014 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2486 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2374 715. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054957 A.U. after 6 cycles NFock= 6 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 -0.000002883 -0.000004983 -0.000007897 2 9 0.000002051 -0.000001676 -0.000004308 3 9 0.000007968 0.000000328 0.000002495 4 8 0.000001738 0.000001855 -0.000003963 5 7 0.000022834 -0.000001922 0.000013323 6 7 0.000004408 -0.000000523 -0.000001704 7 7 -0.000002714 0.000001731 0.000006491 8 7 0.000011355 -0.000003355 0.000006729 9 7 -0.000000846 0.000008569 0.000001192 10 6 0.000000057 0.000001697 -0.000003538 11 6 0.000000042 0.000001495 0.000001450 12 6 -0.000010017 0.000000810 0.000002856 13 6 0.000000808 0.000000431 -0.000004237 14 6 0.000000795 -0.000004247 -0.000009165 15 6 -0.000001181 0.000000543 0.000007622 16 6 -0.000010519 -0.000006443 0.000006802 17 6 0.000001495 0.000001039 -0.000000991 18 6 -0.000008870 -0.000002095 -0.000002561 19 6 0.000016164 -0.000000392 0.000007823 20 6 -0.000002852 -0.000000809 0.000002412 21 6 -0.000020613 -0.000015294 -0.000003456 22 6 0.000006279 -0.000000781 0.000001452 23 6 -0.000011097 0.000000419 -0.000018246 24 6 0.000006271 -0.000000013 0.000004518 25 6 -0.000013137 0.000003534 0.000000339 26 6 0.000003267 0.000000633 0.000000546 27 6 0.000001226 0.000005720 -0.000013738 28 6 -0.000003537 -0.000000935 0.000007580 29 6 -0.000004270 0.000002493 0.000004890 30 6 0.000002137 0.000008175 -0.000006829 31 6 -0.000002219 -0.000002061 0.000004780 32 1 0.000001571 -0.000004084 -0.000003099 33 1 0.000000337 -0.000003339 0.000000371 34 1 -0.000001481 -0.000004386 -0.000000843 35 1 0.000001177 0.000002546 -0.000002434 36 1 0.000002297 0.000002126 -0.000002250 37 1 0.000000101 0.000001784 -0.000004490 38 1 -0.000001134 0.000001117 0.000002574 39 1 0.000000623 0.000003461 0.000001998 40 1 -0.000002095 -0.000003638 -0.000002751 41 1 -0.000000382 0.000003040 -0.000001619 42 1 0.000000849 0.000002165 0.000005427 43 1 0.000001339 -0.000003653 -0.000001639 44 1 0.000000369 0.000000358 0.000005065 45 1 0.000000015 -0.000001373 -0.000000797 46 1 0.000001706 0.000003054 0.000001734 47 1 0.000000819 0.000000961 0.000000774 48 1 -0.000000248 0.000005918 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022834 RMS 0.000005540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010684 RMS 0.000002297 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.45D-08 DEPred=-1.23D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.86D-03 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00121 0.00285 0.00410 0.00555 0.00794 Eigenvalues --- 0.00903 0.01060 0.01355 0.01445 0.01610 Eigenvalues --- 0.01765 0.01845 0.01877 0.02039 0.02105 Eigenvalues --- 0.02117 0.02180 0.02187 0.02210 0.02221 Eigenvalues --- 0.02225 0.02227 0.02241 0.02255 0.02260 Eigenvalues --- 0.02284 0.02292 0.02314 0.02319 0.02331 Eigenvalues --- 0.02422 0.02486 0.02535 0.02856 0.03129 Eigenvalues --- 0.03971 0.04304 0.04920 0.05195 0.05544 Eigenvalues --- 0.05656 0.05725 0.05756 0.05789 0.06017 Eigenvalues --- 0.06790 0.07240 0.08158 0.09331 0.12805 Eigenvalues --- 0.15456 0.15671 0.15967 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16018 0.16077 0.16118 0.16676 0.16997 Eigenvalues --- 0.17785 0.18874 0.19370 0.22018 0.22320 Eigenvalues --- 0.22839 0.22946 0.23366 0.23627 0.24058 Eigenvalues --- 0.24123 0.24627 0.24878 0.24983 0.25014 Eigenvalues --- 0.25039 0.25252 0.25650 0.26018 0.27025 Eigenvalues --- 0.27782 0.28586 0.29460 0.29512 0.30318 Eigenvalues --- 0.31459 0.32645 0.33620 0.33747 0.34954 Eigenvalues --- 0.34967 0.35001 0.35158 0.35240 0.35759 Eigenvalues --- 0.35860 0.35933 0.35959 0.36011 0.36047 Eigenvalues --- 0.36144 0.36168 0.36271 0.36392 0.36482 Eigenvalues --- 0.36513 0.40936 0.41800 0.42162 0.42889 Eigenvalues --- 0.43530 0.44229 0.44856 0.46055 0.46607 Eigenvalues --- 0.46973 0.47321 0.48029 0.48236 0.48336 Eigenvalues --- 0.48916 0.48976 0.49750 0.50761 0.52705 Eigenvalues --- 0.53577 0.53948 0.56006 0.57879 0.60605 Eigenvalues --- 0.63205 0.65978 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.25474808D-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: 1.49680 -0.49680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028755 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29772 -0.00000 -0.00003 -0.00001 -0.00004 3.29768 R2 3.23491 0.00000 0.00001 0.00001 0.00001 3.23493 R3 2.55766 -0.00000 -0.00001 -0.00000 -0.00001 2.55765 R4 2.52945 -0.00001 0.00000 -0.00001 -0.00001 2.52944 R5 2.65420 0.00000 0.00001 -0.00000 0.00001 2.65422 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55086 0.00000 0.00000 0.00000 0.00001 2.55087 R8 2.72914 -0.00000 0.00000 -0.00000 -0.00000 2.72914 R9 2.53234 0.00001 0.00000 0.00001 0.00001 2.53235 R10 2.44483 0.00000 0.00001 0.00000 0.00001 2.44483 R11 2.59859 -0.00000 -0.00001 -0.00001 -0.00001 2.59857 R12 2.49550 0.00000 0.00000 0.00001 0.00001 2.49551 R13 2.49319 -0.00000 -0.00000 -0.00000 -0.00000 2.49319 R14 2.55403 -0.00000 -0.00001 -0.00001 -0.00002 2.55401 R15 2.19044 0.00000 -0.00000 -0.00000 -0.00000 2.19044 R16 2.93652 0.00000 -0.00001 0.00001 -0.00000 2.93652 R17 2.91657 0.00000 0.00001 0.00001 0.00002 2.91659 R18 2.88442 0.00000 0.00001 -0.00000 0.00000 2.88442 R19 2.88377 0.00000 0.00001 0.00001 0.00002 2.88379 R20 2.83400 0.00000 0.00001 0.00000 0.00001 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 0.00000 -0.00000 2.05179 R24 2.62582 0.00000 0.00002 0.00001 0.00002 2.62584 R25 2.63067 -0.00000 -0.00001 -0.00000 -0.00002 2.63065 R26 2.05390 0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60809 -0.00001 -0.00001 -0.00001 -0.00002 2.60807 R30 2.62269 0.00000 0.00001 0.00001 0.00002 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00001 0.00000 0.00001 2.58587 R33 2.77135 0.00000 0.00001 0.00001 0.00002 2.77137 R34 2.61436 0.00001 0.00001 0.00001 0.00002 2.61438 R35 2.03869 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61210 -0.00000 -0.00001 -0.00001 -0.00002 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03559 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64231 0.00001 0.00000 0.00001 0.00001 2.64232 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 -0.00001 -0.00000 -0.00001 2.61019 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61182 -0.00001 -0.00000 -0.00001 -0.00001 2.61182 R46 2.04062 -0.00000 -0.00000 -0.00000 -0.00001 2.04062 R47 2.64282 0.00001 0.00000 0.00001 0.00001 2.64283 R48 2.04152 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 -0.00000 2.64066 R50 2.04171 0.00000 0.00000 0.00000 0.00001 2.04171 R51 2.69743 -0.00000 -0.00000 -0.00001 -0.00001 2.69742 A1 1.55873 0.00000 0.00001 0.00000 0.00001 1.55874 A2 1.86665 -0.00000 -0.00001 -0.00001 -0.00001 1.86663 A3 2.09237 0.00000 0.00001 0.00001 0.00002 2.09239 A4 1.91179 -0.00000 0.00001 -0.00003 -0.00002 1.91177 A5 2.26979 0.00000 -0.00002 -0.00000 -0.00003 2.26976 A6 1.95538 0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78925 0.00001 -0.00001 0.00003 0.00002 1.78927 A8 1.79062 0.00001 0.00001 0.00001 0.00002 1.79064 A9 1.87176 -0.00000 -0.00000 -0.00001 -0.00002 1.87174 A10 1.89736 0.00000 -0.00001 0.00003 0.00002 1.89738 A11 1.93022 0.00000 -0.00000 0.00001 0.00000 1.93023 A12 1.92127 -0.00000 -0.00001 0.00001 -0.00000 1.92127 A13 1.91047 0.00000 0.00002 -0.00001 0.00001 1.91048 A14 1.93182 -0.00000 0.00001 -0.00002 -0.00001 1.93181 A15 1.93690 -0.00000 -0.00000 -0.00001 -0.00001 1.93689 A16 1.94657 0.00000 0.00001 0.00001 0.00002 1.94658 A17 1.85424 0.00000 0.00001 0.00001 0.00003 1.85427 A18 1.92197 -0.00000 0.00001 -0.00001 0.00001 1.92198 A19 1.91670 -0.00000 -0.00002 -0.00001 -0.00002 1.91667 A20 1.88552 -0.00000 -0.00002 0.00000 -0.00002 1.88551 A21 1.92947 0.00000 0.00001 0.00002 0.00002 1.92950 A22 1.90287 0.00000 0.00001 0.00001 0.00002 1.90289 A23 1.88149 0.00000 -0.00001 -0.00001 -0.00002 1.88147 A24 1.88793 -0.00000 -0.00000 -0.00001 -0.00001 1.88792 A25 1.95358 -0.00000 -0.00001 -0.00002 -0.00003 1.95355 A26 1.90802 0.00000 0.00001 0.00000 0.00001 1.90803 A27 2.14006 -0.00001 -0.00000 -0.00001 -0.00001 2.14004 A28 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A29 2.03349 0.00000 0.00000 0.00001 0.00001 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93031 -0.00000 -0.00001 -0.00001 -0.00001 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 0.00000 1.92273 A33 1.90276 0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89864 0.00000 0.00001 0.00000 0.00001 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11865 0.00000 -0.00001 0.00001 0.00000 2.11865 A38 2.17795 -0.00000 0.00001 -0.00001 -0.00000 2.17795 A39 2.07513 -0.00000 0.00001 -0.00001 0.00000 2.07513 A40 2.04783 0.00000 0.00000 0.00001 0.00002 2.04785 A41 2.16020 -0.00000 -0.00001 -0.00001 -0.00002 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05677 -0.00000 0.00000 -0.00001 -0.00001 2.05677 A44 2.09738 0.00000 -0.00000 0.00001 0.00001 2.09739 A45 1.99949 0.00000 0.00000 0.00000 0.00001 1.99950 A46 2.07264 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21104 -0.00000 -0.00000 -0.00001 -0.00001 2.21103 A48 2.04461 0.00000 0.00000 0.00001 0.00001 2.04462 A49 2.11427 0.00000 0.00000 0.00001 0.00001 2.11428 A50 2.12430 -0.00000 -0.00001 -0.00002 -0.00002 2.12428 A51 2.06809 -0.00000 -0.00000 -0.00000 -0.00001 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12335 A53 2.09175 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92740 -0.00000 -0.00001 0.00001 -0.00000 1.92739 A55 2.14057 0.00000 0.00003 0.00001 0.00004 2.14061 A56 2.21521 -0.00000 -0.00002 -0.00002 -0.00004 2.21517 A57 1.92460 -0.00000 -0.00001 -0.00001 -0.00002 1.92459 A58 2.10871 0.00000 0.00000 0.00001 0.00001 2.10872 A59 2.24987 0.00000 0.00001 -0.00000 0.00001 2.24988 A60 2.06793 -0.00000 -0.00001 -0.00001 -0.00002 2.06792 A61 2.08429 0.00000 0.00000 0.00001 0.00002 2.08430 A62 2.13097 -0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12626 -0.00000 -0.00000 -0.00000 -0.00001 2.12625 A64 2.08163 0.00000 0.00001 -0.00000 0.00000 2.08163 A65 2.07530 0.00000 -0.00000 0.00001 0.00000 2.07530 A66 2.00548 -0.00001 0.00000 -0.00002 -0.00002 2.00546 A67 2.12275 0.00000 -0.00001 0.00000 -0.00001 2.12274 A68 2.15494 0.00000 0.00001 0.00002 0.00002 2.15497 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09854 0.00000 0.00000 -0.00000 0.00000 2.09855 A71 2.07623 0.00000 -0.00001 0.00000 -0.00000 2.07623 A72 2.10755 -0.00000 -0.00000 -0.00001 -0.00001 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10429 0.00000 0.00000 0.00001 0.00001 2.10430 A75 2.09130 -0.00000 0.00000 -0.00000 0.00000 2.09131 A76 2.10153 0.00000 -0.00000 0.00000 0.00000 2.10153 A77 2.09034 0.00000 -0.00000 -0.00000 -0.00001 2.09034 A78 2.09193 0.00000 0.00001 0.00000 0.00001 2.09194 A79 2.10125 -0.00000 -0.00001 0.00000 -0.00001 2.10125 A80 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09190 0.00000 -0.00000 0.00000 -0.00000 2.09190 A82 2.09426 -0.00000 0.00000 -0.00000 0.00000 2.09426 A83 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14080 0.00000 0.00002 -0.00001 0.00001 3.14081 A85 3.14176 -0.00000 0.00002 -0.00009 -0.00007 3.14169 D1 0.00542 0.00000 -0.00002 0.00007 0.00005 0.00547 D2 -3.12705 -0.00000 -0.00000 -0.00002 -0.00002 -3.12707 D3 -0.00508 -0.00000 0.00002 -0.00006 -0.00003 -0.00512 D4 3.13500 0.00000 0.00004 -0.00001 0.00002 3.13502 D5 -2.87151 0.00000 -0.00001 0.00001 -0.00000 -2.87151 D6 -0.79471 0.00000 -0.00003 0.00003 -0.00000 -0.79471 D7 1.32958 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0.00005 1.07488 D62 -1.02137 0.00000 0.00001 0.00005 0.00006 -1.02131 D63 1.85417 0.00000 -0.00005 0.00001 -0.00004 1.85413 D64 -1.27726 -0.00000 -0.00004 -0.00008 -0.00012 -1.27737 D65 -2.27060 0.00000 -0.00004 0.00000 -0.00004 -2.27063 D66 0.88116 -0.00000 -0.00002 -0.00009 -0.00012 0.88104 D67 -0.17735 -0.00000 -0.00006 -0.00001 -0.00007 -0.17743 D68 2.97440 -0.00000 -0.00004 -0.00011 -0.00015 2.97425 D69 0.00670 0.00000 -0.00001 0.00001 0.00001 0.00670 D70 3.14043 -0.00000 -0.00001 -0.00001 -0.00002 3.14041 D71 -3.13696 0.00000 0.00001 0.00002 0.00003 -3.13693 D72 -0.00323 0.00000 0.00000 0.00000 0.00001 -0.00322 D73 3.14071 -0.00000 0.00001 -0.00000 0.00001 3.14072 D74 0.00609 -0.00000 0.00001 -0.00001 0.00000 0.00609 D75 0.00115 -0.00000 -0.00000 -0.00001 -0.00002 0.00113 D76 -3.13348 -0.00000 -0.00001 -0.00001 -0.00002 -3.13350 D77 3.13665 -0.00000 -0.00001 -0.00001 -0.00002 3.13663 D78 -0.00166 -0.00000 -0.00001 -0.00001 -0.00002 -0.00168 D79 0.00281 0.00000 -0.00000 0.00001 0.00000 0.00281 D80 -3.13550 0.00000 -0.00001 0.00001 0.00000 -3.13550 D81 0.00117 0.00000 0.00000 0.00001 0.00001 0.00118 D82 -3.14098 -0.00000 -0.00001 -0.00000 -0.00001 -3.14100 D83 3.13563 0.00000 0.00001 0.00001 0.00002 3.13565 D84 -0.00652 0.00000 -0.00001 0.00000 -0.00001 -0.00653 D85 0.00403 0.00000 -0.00002 0.00004 0.00002 0.00404 D86 -3.13590 -0.00000 -0.00004 -0.00001 -0.00005 -3.13594 D87 3.14001 0.00000 0.00002 0.00004 0.00006 3.14006 D88 0.00008 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D89 -3.03517 -0.00000 -0.00042 -0.00000 -0.00042 -3.03559 D90 0.10666 -0.00000 -0.00041 0.00000 -0.00041 0.10625 D91 0.11225 -0.00000 -0.00045 -0.00001 -0.00046 0.11179 D92 -3.02911 -0.00000 -0.00045 -0.00000 -0.00045 -3.02956 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D94 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D95 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D96 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13803 D97 3.13988 -0.00000 0.00000 -0.00001 -0.00001 3.13987 D98 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D99 -0.00116 0.00000 0.00001 0.00000 0.00002 -0.00115 D100 3.14050 0.00000 0.00001 0.00001 0.00002 3.14052 D101 -3.13761 0.00000 -0.00002 0.00001 -0.00001 -3.13762 D102 0.01258 0.00000 -0.00005 0.00001 -0.00004 0.01254 D103 0.00375 0.00000 -0.00003 0.00000 -0.00002 0.00373 D104 -3.12925 -0.00000 -0.00006 0.00000 -0.00005 -3.12930 D105 3.13853 -0.00000 0.00001 -0.00001 0.00001 3.13854 D106 -0.00083 -0.00000 0.00002 -0.00000 0.00001 -0.00082 D107 -0.00284 -0.00000 0.00002 -0.00000 0.00002 -0.00282 D108 3.14099 0.00000 0.00003 -0.00000 0.00002 3.14101 D109 -0.00226 -0.00000 0.00001 -0.00000 0.00001 -0.00224 D110 -3.13965 -0.00000 -0.00001 -0.00000 -0.00001 -3.13965 D111 3.13085 0.00000 0.00004 -0.00000 0.00004 3.13089 D112 -0.00654 0.00000 0.00003 -0.00000 0.00002 -0.00652 D113 0.00045 0.00000 -0.00001 0.00000 -0.00000 0.00044 D114 -3.14019 0.00000 -0.00001 0.00000 -0.00001 -3.14019 D115 3.13976 -0.00000 -0.00001 -0.00000 -0.00001 3.13975 D116 -0.00087 -0.00000 -0.00001 -0.00000 -0.00001 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13722 0.00000 0.00002 -0.00000 0.00002 3.13725 D120 -0.00252 0.00000 0.00001 0.00000 0.00002 -0.00250 D121 0.00109 -0.00000 -0.00001 0.00000 -0.00001 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 -0.00001 0.00000 -0.00001 -3.14146 D124 -0.00172 -0.00000 0.00000 -0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001906 0.000006 NO RMS Displacement 0.000288 0.000004 NO Predicted change in Energy=-6.205862D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591510 2.604981 2 9 0 -3.553051 -0.920359 1.743543 3 9 0 -6.929881 -0.948476 -1.487444 4 8 0 -0.781885 0.294456 -1.226458 5 7 0 -2.161212 1.985793 0.795480 6 7 0 1.557157 -1.052884 0.243416 7 7 0 -1.950482 2.721852 -0.316248 8 7 0 -3.767353 3.466010 0.787792 9 7 0 8.635706 0.817192 -1.739894 10 6 0 -1.499691 -0.194221 -0.122505 11 6 0 -0.867817 -1.558399 0.270532 12 6 0 -1.360816 0.809210 1.041926 13 6 0 -2.968091 -0.399512 -0.485078 14 6 0 -0.773089 -2.485049 -0.938237 15 6 0 0.485802 -1.379639 0.890887 16 6 0 -3.928665 -0.755467 0.453755 17 6 0 -3.409773 -0.237496 -1.795252 18 6 0 2.648462 -0.944498 1.073009 19 6 0 -5.262059 -0.945801 0.152752 20 6 0 -4.738978 -0.419307 -2.150712 21 6 0 -3.254224 2.433218 1.428646 22 6 0 2.387832 -1.199131 2.391990 23 6 0 -5.642880 -0.770367 -1.165653 24 6 0 3.942579 -0.573185 0.491509 25 6 0 -2.938610 3.596794 -0.271785 26 6 0 5.117095 -0.565862 1.250347 27 6 0 4.008001 -0.215662 -0.858684 28 6 0 6.324092 -0.207973 0.682070 29 6 0 5.210817 0.143037 -1.437311 30 6 0 6.377927 0.149656 -0.668884 31 6 0 7.623670 0.518165 -1.260358 32 1 0 -1.528074 -1.995601 1.020867 33 1 0 -0.314497 1.100805 1.115849 34 1 0 -1.682068 0.381132 1.986605 35 1 0 -0.089637 -2.061703 -1.669656 36 1 0 -1.750882 -2.614239 -1.399397 37 1 0 -0.400277 -3.461500 -0.634178 38 1 0 -1.004244 1.236132 -1.314577 39 1 0 -2.679775 0.031596 -2.543892 40 1 0 -5.973414 -1.216696 0.917256 41 1 0 -5.075714 -0.292804 -3.168600 42 1 0 -3.625118 1.984837 2.335133 43 1 0 3.061737 -1.176538 3.230781 44 1 0 -3.056760 4.354077 -1.028295 45 1 0 5.093210 -0.849432 2.293184 46 1 0 3.098887 -0.223102 -1.441373 47 1 0 7.227954 -0.206247 1.273797 48 1 0 5.254456 0.419517 -2.480853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425139 0.000000 3 F 8.712940 4.673654 0.000000 4 O 4.531934 4.239816 6.277806 0.000000 5 N 4.945781 3.358832 6.046642 2.975129 0.000000 6 N 2.557865 5.327492 8.662367 3.073593 4.833694 7 N 5.861033 4.480699 6.295826 2.843651 1.349862 8 N 7.010986 4.494398 5.887781 4.798851 2.184214 9 N 9.332595 12.795281 15.667444 9.446051 11.152003 10 C 3.792948 2.868048 5.649684 1.404551 2.456169 11 C 2.832049 3.128472 6.341223 2.383576 3.809164 12 C 3.549648 2.879161 6.364091 2.397018 1.444201 13 C 4.968288 2.362246 4.123334 2.410546 2.824989 14 C 3.953204 4.167540 6.369363 2.794423 4.992102 15 C 1.745056 4.153347 7.799661 2.982075 4.282746 16 C 5.203714 1.353450 3.579497 3.718559 3.279508 17 C 6.194872 3.606924 3.604359 2.740857 3.635080 18 C 2.534961 6.237705 9.914665 4.311593 5.638846 19 C 6.511360 2.334945 2.339205 4.848960 4.315390 20 C 7.345584 4.101548 2.349468 4.125808 4.594500 21 C 5.787740 3.381558 5.783588 4.211453 1.340061 22 C 1.711849 5.982666 10.096168 5.036971 5.778095 23 C 7.454678 3.585150 1.338523 4.976627 4.854325 24 C 3.973770 7.607404 11.057463 5.101448 6.625483 25 C 6.977920 4.984350 6.169890 4.058115 2.082961 26 C 4.699761 8.691395 12.360078 6.455438 7.726034 27 C 4.959937 8.027309 10.980420 4.830992 6.755875 28 C 6.070186 9.959527 13.450759 7.374945 8.765035 29 C 6.275323 9.383711 12.189769 5.998322 7.920095 30 C 6.752030 10.275654 13.378105 7.182949 8.856221 31 C 8.175708 11.662412 14.629028 8.408599 10.105657 32 H 2.791996 2.403943 6.047117 3.294181 4.037717 33 H 3.250846 3.868764 7.398647 2.520922 2.072726 34 H 3.180727 2.292059 6.432450 3.337906 2.055065 35 H 4.378812 4.994780 6.932634 2.495419 5.172092 36 H 4.823045 3.999390 5.441007 3.070729 5.113331 37 H 3.908757 4.695843 7.048339 3.821469 5.900662 38 H 5.136561 4.527579 6.317877 0.971577 2.520497 39 H 6.388083 4.477826 4.487764 2.325234 3.903741 40 H 6.927826 2.574630 2.601799 5.816448 4.980326 41 H 8.293848 5.180875 2.587301 4.749080 5.422200 42 H 5.645856 2.965692 5.842763 4.860688 2.124513 43 H 2.444682 6.784757 11.051972 6.066649 6.573448 44 H 7.932835 5.979052 6.582473 4.657773 3.120406 45 H 4.431694 8.664005 12.603876 6.943565 7.931473 46 H 4.881845 7.407978 10.055073 3.921027 6.127918 47 H 6.771004 10.814837 14.443672 8.405921 9.653510 48 H 7.094601 9.859664 12.301071 6.166568 8.257101 6 7 8 9 10 6 N 0.000000 7 N 5.183183 0.000000 8 N 7.004795 2.252486 0.000000 9 N 7.585285 10.849971 12.932181 0.000000 10 C 3.196172 2.957065 4.400934 10.313349 0.000000 11 C 2.477253 4.453877 5.824049 10.000109 1.553938 12 C 3.552404 2.418789 3.593688 10.376368 1.543392 13 C 4.629845 3.287392 4.147442 11.734693 1.526369 14 C 2.979505 5.374472 6.881853 10.003642 2.537964 15 C 1.293750 4.920862 6.448276 8.841267 2.524749 16 C 5.497904 4.074047 4.237743 12.851022 2.558708 17 C 5.430600 3.615899 4.529452 12.091690 2.539364 18 C 1.375106 6.043380 7.790802 6.845660 4.381705 19 C 6.820659 4.963686 4.701223 14.136410 3.846564 20 C 6.765692 4.583432 4.967348 13.438001 3.828482 21 C 6.058636 2.197204 1.319338 12.410544 3.519644 22 C 2.308198 6.444349 7.888174 7.757187 4.737653 23 C 7.342059 5.152755 5.027965 14.378042 4.311162 24 C 2.445792 6.799846 8.708957 5.379381 5.489893 25 C 6.488209 1.320567 1.351525 11.993595 4.057656 26 C 3.731522 7.950719 9.767465 4.820269 6.767917 27 C 2.814640 6.665339 8.759093 4.822755 5.556715 28 C 4.861065 8.834539 10.739953 3.501490 7.865056 29 C 4.195748 7.693586 9.828569 3.503698 6.846413 30 C 5.051556 8.723700 10.772503 2.586548 7.904027 31 C 6.444541 9.869750 11.943203 1.159132 9.221600 32 H 3.318402 4.921449 5.907443 10.901193 2.133793 33 H 2.983723 2.712036 4.198098 9.399034 2.148324 34 H 3.948124 3.294563 3.911782 10.978770 2.193772 35 H 2.718362 5.308187 7.079565 9.188284 2.805248 36 H 4.009962 5.448571 6.769001 10.944033 2.747734 37 H 3.225392 6.382637 7.832598 10.058767 3.485058 38 H 3.771964 2.024695 4.126388 9.658418 1.926763 39 H 5.186210 3.568157 4.906948 11.371177 2.703092 40 H 7.562433 5.763478 5.177953 14.987445 4.705397 41 H 7.497637 5.195300 5.611909 13.830268 4.698549 42 H 6.360739 3.221400 2.146711 12.972935 3.912252 43 H 3.347147 7.273321 8.611499 7.729922 5.745963 44 H 7.220852 2.096431 2.142843 12.236408 4.892028 45 H 4.092262 8.317259 9.969896 5.620732 7.052035 46 H 2.429812 5.952713 8.107033 5.641603 4.784054 47 H 5.825497 9.764512 11.602519 3.480162 8.838642 48 H 4.822824 7.867490 10.067681 3.484252 7.180319 11 12 13 14 15 11 C 0.000000 12 C 2.538438 0.000000 13 C 2.514978 2.525090 0.000000 14 C 1.526034 3.888266 3.061511 0.000000 15 C 1.499693 2.867729 3.844905 2.480409 0.000000 16 C 3.169710 3.063986 1.389537 3.858336 4.479754 17 C 3.531825 3.652861 1.392081 3.569044 4.867785 18 C 3.658560 4.376158 5.854085 4.257396 2.213508 19 C 4.438300 4.369255 2.442856 4.869332 5.811278 20 C 4.705937 4.807720 2.431208 4.633105 6.121428 21 C 4.792617 2.524272 3.430536 5.995626 5.367947 22 C 3.902423 4.461891 6.132114 4.768167 2.429735 23 C 5.048252 5.069965 2.784819 5.167855 6.493174 24 C 4.915220 5.508173 6.981493 5.285539 3.572000 25 C 5.581962 3.462065 4.002102 6.490181 6.151689 26 C 6.145270 6.625526 8.271010 6.570194 4.715965 27 C 5.181860 5.786784 6.988507 5.292945 4.101430 28 C 7.329159 7.760281 9.367154 7.627610 5.958359 29 C 6.539221 7.055264 8.252008 6.554620 5.483140 30 C 7.503383 7.952988 9.363942 7.625696 6.284009 31 C 8.874745 9.279342 10.659671 8.923487 7.692768 32 H 1.090911 2.809872 2.624694 2.155841 2.109975 33 H 2.844659 1.088703 3.443178 4.157875 2.616044 34 H 2.714717 1.085759 2.893523 4.194751 3.000095 35 H 2.150165 4.148579 3.528682 1.086877 2.711589 36 H 2.164086 4.222821 2.687488 1.088778 3.431092 37 H 2.158446 4.687315 3.998958 1.088529 2.728572 38 H 3.215679 2.421262 2.687024 3.747300 3.731831 39 H 3.705706 3.899029 2.123134 3.542186 4.879566 40 H 5.157725 5.039434 3.415596 5.665241 6.461324 41 H 5.579942 5.722187 3.413906 5.319120 6.970731 42 H 4.941640 2.860341 3.751052 6.231284 5.505016 43 H 4.934600 5.319140 7.125320 5.813673 3.485943 44 H 6.437064 4.441635 4.785348 7.210888 7.007746 45 H 6.334635 6.780206 8.538486 6.894258 4.845180 46 H 4.521989 5.207821 6.144416 4.512399 3.688527 47 H 8.269000 8.651699 10.348445 8.608294 6.854202 48 H 6.997464 7.504909 8.500836 6.866401 6.111110 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608919 6.740102 0.000000 19 C 1.380133 2.779816 7.963869 0.000000 20 C 2.748246 1.387874 8.077281 2.420073 0.000000 21 C 3.401911 4.189324 6.810076 4.132443 4.811778 22 C 6.622064 7.215952 1.368385 7.974910 8.487384 23 C 2.358228 2.380570 8.590011 1.383472 1.382253 24 C 7.873445 7.707077 1.466545 9.218403 9.076037 25 C 4.522034 4.152677 7.324423 5.119943 4.785474 26 C 9.082747 9.060407 2.503790 10.443941 10.427409 27 C 8.062540 7.476697 2.472041 9.353615 8.844232 28 C 10.269903 10.044208 3.769026 11.621680 11.421945 29 C 9.376224 8.636405 3.748347 10.648709 9.991176 30 C 10.406989 9.859901 4.259140 11.720255 11.229653 31 C 11.748054 11.072217 5.686535 13.045385 12.430070 32 H 2.760867 3.816052 4.307085 3.974713 4.780536 33 H 4.116591 4.454917 3.600587 5.440084 5.705891 34 H 2.947658 4.203583 4.620112 4.235576 5.206035 35 H 4.577473 3.790357 4.033304 5.596459 4.954317 36 H 3.410564 2.925325 5.315549 4.185835 3.782977 37 H 4.577743 4.560631 4.306344 5.530363 5.511727 38 H 3.955465 2.861677 4.878317 5.004286 4.169873 39 H 3.341419 1.079707 6.513435 3.859453 2.144346 40 H 2.146756 3.858600 8.627577 1.078832 3.401778 41 H 3.827693 2.159746 8.836223 3.390060 1.079579 42 H 3.337812 4.695234 7.037880 4.003873 5.209933 43 H 7.533584 8.247620 2.209212 8.877672 9.507103 44 H 5.391116 4.668553 8.064734 5.860625 5.184098 45 H 9.207962 9.454655 2.733982 10.574608 10.798386 46 H 7.298042 6.518289 2.654320 8.542186 7.872343 47 H 11.200191 11.071643 4.642960 12.562010 12.449101 48 H 9.711963 8.716110 4.613207 10.926896 10.034010 21 22 23 24 25 21 C 0.000000 22 C 6.778996 0.000000 23 C 4.764349 8.793919 0.000000 24 C 7.855613 2.533945 9.729650 0.000000 25 C 2.084463 7.646410 5.213843 8.082209 0.000000 26 C 8.894114 3.025435 11.029776 1.398348 9.194509 27 C 8.061535 3.762850 9.671682 1.398258 7.945733 28 C 9.963804 4.404584 12.121831 2.416877 10.059013 29 C 9.225809 4.943097 10.895451 2.416971 8.927489 30 C 10.118924 5.206634 12.066194 2.792836 9.941746 31 C 11.367794 6.610806 13.329315 4.220250 11.046130 32 H 4.770777 4.224767 4.818060 5.677282 5.910621 33 H 3.242709 3.771051 6.090829 4.616789 3.878332 34 H 2.644627 4.384707 5.191408 5.897685 4.125494 35 H 6.310182 4.835168 5.723642 4.810933 6.487625 36 H 5.977851 5.788446 4.313021 6.336949 6.423328 37 H 6.866437 4.695696 5.916887 5.335723 7.509592 38 H 3.744422 5.583487 5.056200 5.568360 3.225199 39 H 4.677483 7.180408 3.364919 7.309924 4.235576 40 H 4.580108 8.490323 2.155684 9.945968 5.813221 41 H 5.646565 9.351262 2.135776 9.736766 5.299785 42 H 1.077185 6.804150 4.890604 8.198321 3.140974 43 H 7.494624 1.076210 9.760326 2.939988 8.429521 44 H 3.124940 8.495885 5.741673 8.693587 1.076915 45 H 9.011264 2.729675 11.279780 2.155527 9.531953 46 H 7.460233 4.019068 8.763220 2.137851 7.239539 47 H 10.810496 5.065862 13.112114 3.397103 10.964077 48 H 9.577934 5.880660 11.040721 3.397266 9.060983 26 27 28 29 30 26 C 0.000000 27 C 2.408473 0.000000 28 C 1.381254 2.781773 0.000000 29 C 2.781155 1.382115 2.419579 0.000000 30 C 2.405226 2.405417 1.398526 1.397379 0.000000 31 C 3.709672 3.711187 2.447286 2.448243 1.427415 32 H 6.801109 6.111384 8.060204 7.485256 8.364343 33 H 5.683139 4.931111 6.780260 6.161578 6.991316 34 H 6.904165 6.389735 8.133108 7.700113 8.489330 35 H 6.154186 4.566856 7.078336 5.745405 6.908041 36 H 7.641080 6.261811 8.679160 7.487941 8.616862 37 H 6.509804 5.478940 7.585188 6.717298 7.680215 38 H 6.877268 5.238143 7.731529 6.311648 7.489579 39 H 8.691628 6.901261 9.567332 7.968587 9.250490 40 H 11.114582 10.187476 12.341048 11.509991 12.527505 41 H 11.112831 9.373128 12.032889 10.440309 11.731592 42 H 9.171103 8.561960 10.321231 9.782500 10.604382 43 H 2.918826 4.306091 4.251706 5.305742 5.288033 44 H 9.808666 8.415588 10.570621 9.287248 10.335359 45 H 1.080968 3.393172 2.126553 3.862048 3.379722 46 H 3.381717 1.079847 3.861500 2.143437 3.389364 47 H 2.141401 3.862080 1.080329 3.397197 2.150168 48 H 3.861566 2.142087 3.397344 1.080429 2.149009 31 32 33 34 35 31 C 0.000000 32 H 9.761015 0.000000 33 H 8.306643 3.327088 0.000000 34 H 9.856891 2.570063 1.773808 0.000000 35 H 8.143607 3.051619 4.220314 4.676699 0.000000 36 H 9.885015 2.507995 4.710755 4.521283 1.771461 37 H 8.978506 2.481927 4.887185 4.824657 1.768656 38 H 8.657905 4.021541 2.530026 3.476819 3.440683 39 H 10.394479 4.259513 4.486808 4.652203 3.443109 40 H 13.879209 4.514253 6.118299 4.702362 6.482668 41 H 12.867533 5.747774 6.554985 6.208636 5.498800 42 H 11.900164 4.687086 3.637083 2.543381 6.701674 43 H 6.622203 5.159549 4.588920 5.145677 5.893127 44 H 11.350756 6.845024 4.764571 5.173364 7.097703 45 H 4.571784 6.839144 5.867951 6.892944 6.635932 46 H 4.588671 5.532915 4.465793 5.913854 3.687716 47 H 2.665202 8.940569 7.656495 8.957768 8.102701 48 H 2.666929 8.006094 6.664358 8.250759 5.947590 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.923012 4.784921 0.000000 39 H 3.028721 4.587465 2.401984 0.000000 40 H 5.014956 6.205316 5.974119 4.938202 0.000000 41 H 4.424212 6.190609 4.727781 2.497202 4.284118 42 H 6.213773 6.991351 4.555208 5.339823 4.216003 43 H 6.831313 5.669612 6.558464 8.232338 9.326733 44 H 7.099329 8.264107 3.743843 4.595976 6.582215 45 H 7.974415 6.750611 7.385422 9.197435 11.157877 46 H 5.407362 4.835590 4.356734 5.888409 9.426400 47 H 9.672843 8.510403 8.749241 10.620471 13.244782 48 H 7.710252 7.102712 6.418597 7.943959 11.844383 41 42 43 44 45 41 H 0.000000 42 H 6.130494 0.000000 43 H 10.389955 7.450537 0.000000 44 H 5.500053 4.153189 9.282426 0.000000 45 H 11.556294 9.167556 2.261188 10.224028 0.000000 46 H 8.355374 8.021798 4.768589 7.682005 4.279782 47 H 13.081385 11.122790 4.704107 11.483533 2.451524 48 H 10.377515 10.222074 6.322829 9.309512 4.942435 46 47 48 46 H 0.000000 47 H 4.941824 0.000000 48 H 2.477893 4.287618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891753 0.0624319 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3549582872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3151258434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000006 -0.000011 0.000001 Rot= 1.000000 -0.000004 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 485 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3073 1652. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 6 cycles NFock= 6 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 0.000000909 -0.000001269 0.000001351 2 9 0.000001421 -0.000005162 -0.000001782 3 9 0.000005616 0.000000076 0.000000492 4 8 -0.000002537 0.000003529 0.000003070 5 7 0.000009124 -0.000001573 0.000006456 6 7 -0.000001375 0.000001568 -0.000002729 7 7 -0.000002389 -0.000005929 -0.000001445 8 7 -0.000005836 -0.000010936 0.000004091 9 7 0.000001791 0.000006626 -0.000000064 10 6 -0.000000539 0.000005703 -0.000003747 11 6 0.000000672 -0.000003556 0.000000780 12 6 -0.000004203 -0.000001059 -0.000002141 13 6 0.000000699 0.000000091 0.000004878 14 6 0.000001180 -0.000000123 -0.000005238 15 6 -0.000000305 -0.000003743 -0.000003725 16 6 -0.000002804 -0.000002349 -0.000002779 17 6 -0.000002951 0.000000342 -0.000004618 18 6 0.000000167 -0.000001025 -0.000000168 19 6 0.000006327 -0.000001659 0.000001102 20 6 0.000002957 0.000002220 0.000000145 21 6 -0.000009787 0.000000303 0.000005090 22 6 0.000001040 -0.000003005 -0.000002836 23 6 -0.000008722 -0.000001588 -0.000005369 24 6 0.000000990 0.000001379 0.000002066 25 6 0.000006036 0.000004666 0.000008074 26 6 -0.000000712 -0.000000770 0.000001449 27 6 0.000000918 0.000003611 -0.000003163 28 6 0.000002643 0.000001501 0.000001917 29 6 -0.000002670 0.000003888 -0.000000527 30 6 0.000000628 0.000004031 -0.000001405 31 6 -0.000003533 0.000002729 0.000005672 32 1 -0.000000779 -0.000001115 -0.000002843 33 1 -0.000001035 -0.000001211 0.000000648 34 1 0.000001785 -0.000004009 0.000000576 35 1 0.000001371 0.000002030 -0.000002833 36 1 0.000001913 0.000001527 -0.000003098 37 1 0.000001035 0.000001085 -0.000004341 38 1 0.000000088 0.000001280 0.000002102 39 1 0.000000416 0.000003188 0.000000818 40 1 -0.000001053 -0.000003386 -0.000002365 41 1 0.000000504 0.000002482 -0.000001214 42 1 0.000001070 -0.000003961 0.000003214 43 1 0.000000312 -0.000004253 -0.000001271 44 1 -0.000000968 -0.000000242 0.000005712 45 1 0.000000168 -0.000001275 -0.000001780 46 1 0.000000691 0.000003175 0.000000468 47 1 -0.000000288 0.000000789 0.000000217 48 1 0.000000016 0.000005380 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010936 RMS 0.000003265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007153 RMS 0.000001506 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= -5.55D-09 DEPred=-6.21D-09 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.13D-03 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00118 0.00287 0.00406 0.00546 0.00772 Eigenvalues --- 0.00902 0.00939 0.01308 0.01367 0.01607 Eigenvalues --- 0.01802 0.01847 0.01877 0.02068 0.02105 Eigenvalues --- 0.02117 0.02180 0.02187 0.02207 0.02222 Eigenvalues --- 0.02225 0.02228 0.02241 0.02255 0.02260 Eigenvalues --- 0.02285 0.02295 0.02314 0.02319 0.02331 Eigenvalues --- 0.02423 0.02494 0.02543 0.02913 0.03523 Eigenvalues --- 0.03982 0.04644 0.04949 0.05159 0.05552 Eigenvalues --- 0.05677 0.05762 0.05848 0.05886 0.06031 Eigenvalues --- 0.06842 0.07291 0.08184 0.09300 0.12790 Eigenvalues --- 0.15549 0.15650 0.15967 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16025 0.16060 0.16217 0.16765 0.17034 Eigenvalues --- 0.18031 0.18992 0.19649 0.22031 0.22362 Eigenvalues --- 0.22870 0.23016 0.23407 0.23824 0.24084 Eigenvalues --- 0.24180 0.24685 0.24923 0.24955 0.25036 Eigenvalues --- 0.25119 0.25271 0.25639 0.26156 0.27086 Eigenvalues --- 0.28029 0.28331 0.29384 0.29725 0.30340 Eigenvalues --- 0.31772 0.32611 0.33666 0.34135 0.34962 Eigenvalues --- 0.34967 0.35001 0.35136 0.35253 0.35806 Eigenvalues --- 0.35878 0.35932 0.35984 0.36016 0.36049 Eigenvalues --- 0.36153 0.36208 0.36230 0.36385 0.36490 Eigenvalues --- 0.36514 0.41124 0.41793 0.42156 0.42889 Eigenvalues --- 0.43581 0.44642 0.45299 0.46179 0.46611 Eigenvalues --- 0.46970 0.47285 0.47852 0.48080 0.48378 Eigenvalues --- 0.48934 0.49032 0.49546 0.49908 0.52898 Eigenvalues --- 0.53646 0.54024 0.55888 0.57383 0.60617 Eigenvalues --- 0.63670 0.66060 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.12073225D-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: 0.96683 0.03317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012328 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 3.29768 0.00000 0.00000 -0.00001 -0.00001 3.29767 R2 3.23493 -0.00000 -0.00000 0.00001 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52944 -0.00001 0.00000 -0.00001 -0.00001 2.52943 R5 2.65422 -0.00000 -0.00000 0.00000 -0.00000 2.65422 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55087 -0.00000 -0.00000 0.00000 0.00000 2.55087 R8 2.72914 -0.00001 0.00000 -0.00001 -0.00001 2.72913 R9 2.53235 0.00000 -0.00000 0.00001 0.00001 2.53236 R10 2.44483 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59857 0.00000 0.00000 -0.00000 -0.00000 2.59857 R12 2.49551 -0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49319 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55401 0.00000 0.00000 -0.00000 0.00000 2.55401 R15 2.19044 0.00000 0.00000 0.00000 0.00000 2.19044 R16 2.93652 0.00000 0.00000 0.00001 0.00001 2.93653 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00001 0.00001 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 0.00001 0.00000 2.62585 R25 2.63065 0.00000 0.00000 -0.00000 0.00000 2.63065 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00001 -0.00001 2.60806 R30 2.62270 -0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 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2.04171 -0.00000 -0.00000 0.00000 0.00000 2.04172 R51 2.69742 -0.00000 0.00000 -0.00001 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86663 0.00000 0.00000 -0.00000 -0.00000 1.86663 A3 2.09239 -0.00001 -0.00000 -0.00001 -0.00001 2.09237 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 -0.00000 0.00001 0.00001 1.79065 A9 1.87174 0.00000 0.00000 0.00001 0.00001 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89737 A11 1.93023 0.00000 -0.00000 0.00000 0.00000 1.93023 A12 1.92127 -0.00000 0.00000 -0.00001 -0.00001 1.92126 A13 1.91048 -0.00000 -0.00000 -0.00000 -0.00000 1.91048 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93180 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 -0.00000 0.00000 0.00000 1.94659 A17 1.85427 -0.00000 -0.00000 0.00000 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1.25175 0.00000 0.00000 -0.00001 -0.00000 1.25174 D44 -0.85139 0.00000 0.00000 -0.00001 -0.00000 -0.85139 D45 -0.83473 -0.00000 0.00000 -0.00002 -0.00002 -0.83475 D46 -2.91704 0.00000 0.00000 -0.00001 -0.00001 -2.91705 D47 1.26301 -0.00000 0.00000 -0.00001 -0.00001 1.26300 D48 -3.03343 0.00000 -0.00000 -0.00001 -0.00002 -3.03344 D49 0.11029 0.00000 -0.00000 -0.00001 -0.00001 0.11028 D50 1.19121 -0.00000 -0.00000 -0.00003 -0.00003 1.19118 D51 -1.94826 -0.00000 -0.00000 -0.00002 -0.00002 -1.94828 D52 -0.92955 -0.00000 -0.00000 -0.00002 -0.00002 -0.92957 D53 2.21416 -0.00000 -0.00000 -0.00001 -0.00001 2.21415 D54 1.12838 0.00000 -0.00000 0.00005 0.00004 1.12842 D55 -0.97003 0.00000 -0.00000 0.00004 0.00004 -0.96998 D56 -3.06622 0.00000 -0.00000 0.00005 0.00005 -3.06618 D57 -1.03567 0.00000 -0.00000 0.00004 0.00004 -1.03562 D58 -3.13407 0.00000 -0.00000 0.00004 0.00004 -3.13403 D59 1.05292 0.00000 -0.00000 0.00005 0.00004 1.05296 D60 -3.10990 0.00000 -0.00000 0.00005 0.00005 -3.10985 D61 1.07488 -0.00000 -0.00000 0.00004 0.00004 1.07493 D62 -1.02131 -0.00000 -0.00000 0.00005 0.00005 -1.02127 D63 1.85413 -0.00000 0.00000 0.00003 0.00003 1.85416 D64 -1.27737 -0.00000 0.00000 0.00005 0.00005 -1.27732 D65 -2.27063 0.00000 0.00000 0.00003 0.00003 -2.27060 D66 0.88104 0.00000 0.00000 0.00005 0.00006 0.88110 D67 -0.17743 0.00000 0.00000 0.00002 0.00002 -0.17740 D68 2.97425 0.00000 0.00000 0.00005 0.00005 2.97430 D69 0.00670 -0.00000 -0.00000 0.00001 0.00001 0.00671 D70 3.14041 0.00000 0.00000 0.00001 0.00001 3.14042 D71 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D72 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D73 3.14072 -0.00000 -0.00000 -0.00001 -0.00001 3.14071 D74 0.00609 -0.00000 -0.00000 -0.00002 -0.00002 0.00608 D75 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D76 -3.13350 0.00000 0.00000 -0.00001 -0.00001 -3.13351 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D79 0.00281 0.00000 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-0.00000 3.13987 D98 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 D99 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14053 D101 -3.13762 0.00000 0.00000 0.00001 0.00001 -3.13761 D102 0.01254 0.00000 0.00000 0.00002 0.00002 0.01255 D103 0.00373 0.00000 0.00000 0.00001 0.00001 0.00374 D104 -3.12930 0.00000 0.00000 0.00002 0.00002 -3.12928 D105 3.13854 0.00000 -0.00000 -0.00001 -0.00001 3.13853 D106 -0.00082 0.00000 -0.00000 -0.00001 -0.00001 -0.00082 D107 -0.00282 -0.00000 -0.00000 -0.00001 -0.00001 -0.00282 D108 3.14101 -0.00000 -0.00000 -0.00001 -0.00001 3.14101 D109 -0.00224 -0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13089 -0.00000 -0.00000 -0.00001 -0.00001 3.13088 D112 -0.00652 -0.00000 -0.00000 -0.00001 -0.00001 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13725 -0.00000 -0.00000 -0.00001 -0.00001 3.13724 D120 -0.00250 -0.00000 -0.00000 -0.00000 -0.00001 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D124 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000720 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.283525D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735232 -1.591555 2.604995 2 9 0 -3.553003 -0.920339 1.743588 3 9 0 -6.929905 -0.948441 -1.487320 4 8 0 -0.781893 0.294432 -1.226480 5 7 0 -2.161131 1.985812 0.795429 6 7 0 1.557141 -1.052876 0.243436 7 7 0 -1.950374 2.721818 -0.316330 8 7 0 -3.767388 3.465901 0.787519 9 7 0 8.635643 0.817355 -1.739869 10 6 0 -1.499682 -0.194224 -0.122506 11 6 0 -0.867825 -1.558410 0.270551 12 6 0 -1.360769 0.809220 1.041906 13 6 0 -2.968093 -0.399496 -0.485045 14 6 0 -0.773100 -2.485081 -0.938208 15 6 0 0.485794 -1.379663 0.890908 16 6 0 -3.928649 -0.755446 0.453811 17 6 0 -3.409802 -0.237477 -1.795210 18 6 0 2.648457 -0.944534 1.073018 19 6 0 -5.262045 -0.945770 0.152833 20 6 0 -4.739016 -0.419283 -2.150645 21 6 0 -3.254238 2.433188 1.428478 22 6 0 2.387852 -1.199237 2.391990 23 6 0 -5.642899 -0.770337 -1.165568 24 6 0 3.942570 -0.573193 0.491522 25 6 0 -2.938530 3.596733 -0.271962 26 6 0 5.117113 -0.566034 1.250321 27 6 0 4.007954 -0.215474 -0.858625 28 6 0 6.324101 -0.208103 0.682056 29 6 0 5.210762 0.143265 -1.437239 30 6 0 6.377899 0.149727 -0.668849 31 6 0 7.623633 0.518280 -1.260308 32 1 0 -1.528092 -1.995596 1.020886 33 1 0 -0.314442 1.100789 1.115805 34 1 0 -1.682019 0.381165 1.986595 35 1 0 -0.089603 -2.061776 -1.669608 36 1 0 -1.750884 -2.614231 -1.399395 37 1 0 -0.400345 -3.461544 -0.634120 38 1 0 -1.004224 1.236115 -1.314591 39 1 0 -2.679815 0.031618 -2.543859 40 1 0 -5.973396 -1.216657 0.917346 41 1 0 -5.075770 -0.292777 -3.168527 42 1 0 -3.625169 1.984843 2.334967 43 1 0 3.061773 -1.176689 3.230769 44 1 0 -3.056661 4.353971 -1.028521 45 1 0 5.093252 -0.849771 2.293112 46 1 0 3.098818 -0.222798 -1.441279 47 1 0 7.227987 -0.206503 1.273747 48 1 0 5.254377 0.419898 -2.480742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425101 0.000000 3 F 8.712920 4.673652 0.000000 4 O 4.531976 4.239814 6.277804 0.000000 5 N 4.945806 3.358873 6.046651 2.975093 0.000000 6 N 2.557865 5.327438 8.662354 3.073592 4.833618 7 N 5.861042 4.480736 6.295852 2.843576 1.349864 8 N 7.011039 4.494345 5.887514 4.798707 2.184214 9 N 9.332587 12.795201 15.667422 9.446004 11.151832 10 C 3.792972 2.868045 5.649680 1.404551 2.456151 11 C 2.832053 3.128442 6.341213 2.383591 3.809153 12 C 3.549675 2.879171 6.364089 2.397014 1.444194 13 C 4.968296 2.362245 4.123330 2.410546 2.824977 14 C 3.953194 4.167530 6.369383 2.794435 4.992095 15 C 1.745053 4.153303 7.799649 2.982106 4.282727 16 C 5.203697 1.353449 3.579493 3.718561 3.279531 17 C 6.194888 3.606924 3.604358 2.740855 3.635052 18 C 2.534959 6.237656 9.914653 4.311614 5.638804 19 C 6.511334 2.334946 2.339202 4.848956 4.315411 20 C 7.345592 4.101552 2.349469 4.125808 4.594488 21 C 5.787799 3.381523 5.783409 4.211362 1.340067 22 C 1.711851 5.982639 10.096165 5.037028 5.778130 23 C 7.454670 3.585157 1.338518 4.976628 4.854336 24 C 3.973769 7.607352 11.057456 5.101455 6.625408 25 C 6.977947 4.984372 6.169828 4.058003 2.082965 26 C 4.699756 8.691361 12.360079 6.455478 7.726038 27 C 4.959936 8.027230 10.980404 4.830937 6.755677 28 C 6.070180 9.959484 13.450761 7.374971 8.765003 29 C 6.275318 9.383629 12.189755 5.998265 7.919886 30 C 6.752022 10.275588 13.378098 7.182931 8.856091 31 C 8.175698 11.662342 14.629021 8.408573 10.105509 32 H 2.792005 2.403901 6.047083 3.294191 4.037719 33 H 3.250879 3.868766 7.398645 2.520916 2.072719 34 H 3.180746 2.292062 6.432437 3.337903 2.055071 35 H 4.378778 4.994790 6.932710 2.495464 5.172098 36 H 4.823047 3.999405 5.441033 3.070694 5.113311 37 H 3.908742 4.695792 7.048318 3.821495 5.900649 38 H 5.136593 4.527585 6.317896 0.971577 2.520449 39 H 6.388109 4.477821 4.487767 2.325224 3.903684 40 H 6.927799 2.574642 2.601782 5.816449 4.980365 41 H 8.293861 5.180881 2.587309 4.749078 5.422180 42 H 5.645940 2.965640 5.842543 4.860619 2.124520 43 H 2.444688 6.784740 11.051972 6.066714 6.573508 44 H 7.932854 5.979071 6.582408 4.657641 3.120408 45 H 4.431687 8.663988 12.603876 6.943633 7.931560 46 H 4.881841 7.407879 10.055047 3.920916 6.127633 47 H 6.771001 10.814808 14.443679 8.405965 9.653526 48 H 7.094599 9.859572 12.301056 6.166480 8.256824 6 7 8 9 10 6 N 0.000000 7 N 5.183080 0.000000 8 N 7.004711 2.252484 0.000000 9 N 7.585278 10.849756 12.932040 0.000000 10 C 3.196148 2.957025 4.400813 10.313291 0.000000 11 C 2.477249 4.453840 5.823952 10.000098 1.553943 12 C 3.552345 2.418774 3.593672 10.376251 1.543390 13 C 4.629831 3.287373 4.147239 11.734649 1.526369 14 C 2.979516 5.374431 6.881721 10.003659 2.537974 15 C 1.293752 4.920822 6.448236 8.841262 2.524755 16 C 5.497874 4.074072 4.237586 12.850968 2.558710 17 C 5.430605 3.615860 4.529168 12.091670 2.539364 18 C 1.375105 6.043316 7.790796 6.845655 4.381700 19 C 6.820629 4.963717 4.701028 14.136360 3.846558 20 C 6.765697 4.583421 4.967043 13.437988 3.828483 21 C 6.058575 2.197208 1.319336 12.410423 3.519562 22 C 2.308200 6.444368 7.888271 7.757177 4.737685 23 C 7.342050 5.152775 5.027703 14.378016 4.311164 24 C 2.445795 6.799743 8.708923 5.379374 5.489877 25 C 6.488109 1.320567 1.351525 11.993381 4.057583 26 C 3.731518 7.950706 9.767550 4.820276 6.767929 27 C 2.814651 6.665092 8.758896 4.822741 5.556651 28 C 4.861063 8.834487 10.739999 3.501501 7.865055 29 C 4.195756 7.693325 9.828359 3.503683 6.846348 30 C 5.051556 8.723534 10.772412 2.586546 7.903991 31 C 6.444540 9.869563 11.943091 1.159133 9.221557 32 H 3.318406 4.921429 5.907356 10.901191 2.133798 33 H 2.983642 2.712014 4.198138 9.398895 2.148317 34 H 3.948067 3.294562 3.911796 10.978659 2.193770 35 H 2.718342 5.308164 7.079462 9.188267 2.805280 36 H 4.009957 5.448509 6.768817 10.944024 2.747722 37 H 3.225452 6.382597 7.832466 10.058864 3.485063 38 H 3.771939 2.024608 4.126244 9.658326 1.926763 39 H 5.186226 3.568073 4.906648 11.371164 2.703085 40 H 7.562405 5.763528 5.177807 14.987395 4.705399 41 H 7.497650 5.195278 5.611579 13.830268 4.698549 42 H 6.360706 3.221405 2.146708 12.972850 3.912187 43 H 3.347149 7.273368 8.611652 7.729908 5.746004 44 H 7.220737 2.096428 2.142849 12.236161 4.891946 45 H 4.092249 8.317337 9.970094 5.620746 7.052072 46 H 2.429828 5.952362 8.106715 5.641587 4.783950 47 H 5.825494 9.764514 11.602640 3.480182 8.838658 48 H 4.822837 7.867144 10.067369 3.484225 7.180232 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514981 2.525087 0.000000 14 C 1.526037 3.888268 3.061538 0.000000 15 C 1.499693 2.867718 3.844907 2.480409 0.000000 16 C 3.169697 3.063992 1.389539 3.858348 4.479734 17 C 3.531837 3.652853 1.392081 3.569086 4.867801 18 C 3.658557 4.376130 5.854080 4.257389 2.213506 19 C 4.438283 4.369256 2.442851 4.869341 5.811254 20 C 4.705944 4.807718 2.431210 4.633143 6.121439 21 C 4.792558 2.524269 3.430386 5.995550 5.367928 22 C 3.902428 4.461927 6.132133 4.768147 2.429737 23 C 5.048249 5.069968 2.784820 5.167880 6.493170 24 C 4.915220 5.508120 6.981483 5.285545 3.572003 25 C 5.581903 3.462052 4.002016 6.490103 6.151649 26 C 6.145262 6.625535 8.271020 6.570160 4.715960 27 C 5.181867 5.786640 6.988466 5.293007 4.101440 28 C 7.329152 7.760262 9.367157 7.627591 5.958356 29 C 6.539226 7.055117 8.251965 6.554680 5.483147 30 C 7.503381 7.952898 9.363919 7.625716 6.284010 31 C 8.874741 9.279241 10.659643 8.923511 7.692767 32 H 1.090911 2.809882 2.624683 2.155842 2.109978 33 H 2.844648 1.088703 3.443172 4.157859 2.616027 34 H 2.714713 1.085758 2.893514 4.194755 3.000076 35 H 2.150169 4.148589 3.528748 1.086877 2.711569 36 H 2.164086 4.222814 2.687505 1.088777 3.431090 37 H 2.158445 4.687313 3.998960 1.088529 2.728586 38 H 3.215688 2.421248 2.687034 3.747317 3.731847 39 H 3.705725 3.899007 2.123129 3.542239 4.879592 40 H 5.157711 5.039447 3.415597 5.665250 6.461301 41 H 5.579953 5.722183 3.413908 5.319163 6.970748 42 H 4.941599 2.860350 3.750905 6.231227 5.505018 43 H 4.934607 5.319195 7.125348 5.813648 3.485945 44 H 6.436990 4.441618 4.785255 7.210787 7.007693 45 H 6.334616 6.780277 8.538511 6.894182 4.845165 46 H 4.522000 5.207609 6.144348 4.512511 3.688541 47 H 8.268993 8.651715 10.348461 8.608255 6.854198 48 H 6.997477 7.504717 8.500778 6.866498 6.111124 16 17 18 19 20 16 C 0.000000 17 C 2.365500 0.000000 18 C 6.608895 6.740115 0.000000 19 C 1.380128 2.779812 7.963842 0.000000 20 C 2.748252 1.387875 8.077291 2.420074 0.000000 21 C 3.401793 4.189130 6.810078 4.132301 4.811577 22 C 6.622060 7.215983 1.368385 7.974898 8.487409 23 C 2.358233 2.380569 8.590005 1.383477 1.382251 24 C 7.873419 7.707089 1.466547 9.218376 9.076049 25 C 4.522007 4.152535 7.324377 5.119913 4.785351 26 C 9.082737 9.060435 2.503789 10.443926 10.427433 27 C 8.062489 7.476682 2.472045 9.353570 8.844226 28 C 10.269887 10.044231 3.769024 11.621662 11.421968 29 C 9.376172 8.636390 3.748347 10.648663 9.991171 30 C 10.406952 9.859903 4.259137 11.720221 11.229661 31 C 11.748013 11.072216 5.686529 13.045348 12.430076 32 H 2.760837 3.816046 4.307088 3.974677 4.780523 33 H 4.116593 4.454909 3.600547 5.440082 5.705888 34 H 2.947653 4.203570 4.620078 4.235567 5.206025 35 H 4.577519 3.790456 4.033261 5.596510 4.954414 36 H 3.410588 2.925344 5.315535 4.185860 3.783002 37 H 4.577716 4.560654 4.306373 5.530329 5.511739 38 H 3.955480 2.861690 4.878318 5.004297 4.169891 39 H 3.341419 1.079707 6.513459 3.859449 2.144350 40 H 2.146758 3.858597 8.627550 1.078833 3.401774 41 H 3.827699 2.159747 8.836241 3.390064 1.079579 42 H 3.337669 4.695045 7.037908 4.003693 5.209720 43 H 7.533588 8.247658 2.209212 8.877666 9.507133 44 H 5.391087 4.668396 8.064675 5.860595 5.183959 45 H 9.207965 9.454692 2.733978 10.574601 10.798416 46 H 7.297971 6.518253 2.654320 8.542126 7.872322 47 H 11.200186 11.071676 4.642961 12.562001 12.449132 48 H 9.711901 8.716082 4.613210 10.926843 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779089 0.000000 23 C 4.764173 8.793926 0.000000 24 C 7.855588 2.533941 9.729647 0.000000 25 C 2.084467 7.646458 5.213774 8.082124 0.000000 26 C 8.894188 3.025429 11.029782 1.398348 9.194529 27 C 8.061370 3.762847 9.671662 1.398261 7.945486 28 C 9.963842 4.404575 12.121836 2.416875 10.058990 29 C 9.225633 4.943089 10.895431 2.416969 8.927222 30 C 10.118846 5.206623 12.066185 2.792830 9.941591 31 C 11.367696 6.610790 13.329305 4.220242 11.045949 32 H 4.770727 4.224776 4.818036 5.677288 5.910579 33 H 3.242754 3.771095 6.090831 4.616719 3.878334 34 H 2.644649 4.384731 5.191402 5.897630 4.125504 35 H 6.310131 4.835115 5.723719 4.810903 6.487567 36 H 5.977740 5.788432 4.313050 6.336941 6.423215 37 H 6.866358 4.695681 5.916874 5.335781 7.509515 38 H 3.744325 5.583535 5.056219 5.568340 3.225079 39 H 4.677281 7.180450 3.364919 7.309946 4.235386 40 H 4.580005 8.490309 2.155681 9.945941 5.813226 41 H 5.646354 9.351293 2.135777 9.736788 5.299639 42 H 1.077184 6.804266 4.890398 8.198323 3.140978 43 H 7.494762 1.076210 9.760339 2.939980 8.429610 44 H 3.124946 8.495925 5.741597 8.693486 1.076915 45 H 9.011437 2.729669 11.279792 2.155525 9.532079 46 H 7.459966 4.019062 8.763186 2.137853 7.239178 47 H 10.810595 5.065856 13.112127 3.397102 10.964119 48 H 9.577676 5.880654 11.040696 3.397267 9.060614 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381254 2.781778 0.000000 29 C 2.781160 1.382112 2.419585 0.000000 30 C 2.405226 2.405416 1.398528 1.397380 0.000000 31 C 3.709668 3.711183 2.447283 2.448241 1.427413 32 H 6.801105 6.111399 8.060203 7.485270 8.364348 33 H 5.683148 4.930926 6.780235 6.161393 6.991204 34 H 6.904164 6.389605 8.133082 7.699978 8.489242 35 H 6.154114 4.566891 7.078278 5.745439 6.908027 36 H 7.641039 6.261844 8.679129 7.487973 8.616860 37 H 6.509795 5.479094 7.585208 6.717453 7.680305 38 H 6.877302 5.238029 7.731541 6.311531 7.489524 39 H 8.691666 6.901255 9.567366 7.968581 9.250502 40 H 11.114565 10.187433 12.341028 11.509946 12.527470 41 H 11.112864 9.373135 12.032922 10.440318 11.731612 42 H 9.171200 8.561834 10.321294 9.782363 10.604335 43 H 2.918817 4.306081 4.251692 5.305726 5.288014 44 H 9.808677 8.415313 10.570586 9.286947 10.335180 45 H 1.080967 3.393177 2.126554 3.862052 3.379724 46 H 3.381720 1.079846 3.861504 2.143438 3.389364 47 H 2.141402 3.862085 1.080329 3.397202 2.150171 48 H 3.861572 2.142086 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306519 3.327094 0.000000 34 H 9.856791 2.570074 1.773810 0.000000 35 H 8.143600 3.051621 4.220295 4.676705 0.000000 36 H 9.885016 2.508008 4.710729 4.521290 1.771462 37 H 8.978604 2.481906 4.887176 4.824649 1.768657 38 H 8.657838 4.021548 2.530007 3.476805 3.440734 39 H 10.394488 4.259515 4.486786 4.652181 3.443227 40 H 13.879170 4.514221 6.118309 4.702366 6.482713 41 H 12.867554 5.747764 6.554980 6.208625 5.498907 42 H 11.900099 4.687050 3.637145 2.543419 6.701639 43 H 6.622179 5.159560 4.588987 5.145720 5.893068 44 H 11.350547 6.844969 4.764567 5.173370 7.097622 45 H 4.571782 6.839128 5.868039 6.893000 6.635819 46 H 4.588670 5.532935 4.465524 5.913670 3.687819 47 H 2.665199 8.940566 7.656513 8.957774 8.102623 48 H 2.666929 8.006116 6.664121 8.250588 5.947669 36 37 38 39 40 36 H 0.000000 37 H 1.768485 0.000000 38 H 3.922991 4.784946 0.000000 39 H 3.028734 4.587512 2.401981 0.000000 40 H 5.014988 6.205276 5.974136 4.938199 0.000000 41 H 4.424234 6.190630 4.727798 2.497207 4.284116 42 H 6.213685 6.991287 4.555131 5.339637 4.215854 43 H 6.831297 5.669585 6.558525 8.232385 9.326725 44 H 7.099186 8.264009 3.743709 4.595759 6.582222 45 H 7.974341 6.750530 7.385503 9.197483 11.157868 46 H 5.407432 4.835818 4.356539 5.888379 9.426343 47 H 9.672795 8.510388 8.749283 10.620516 13.244771 48 H 7.710314 7.102921 6.418428 7.943938 11.844332 41 42 43 44 45 41 H 0.000000 42 H 6.130273 0.000000 43 H 10.389990 7.450701 0.000000 44 H 5.499881 4.153194 9.282510 0.000000 45 H 11.556329 9.167750 2.261190 10.224150 0.000000 46 H 8.355368 8.021578 4.768575 7.681608 4.279782 47 H 13.081425 11.122913 4.704097 11.483569 2.451529 48 H 10.377519 10.221862 6.322813 9.309094 4.942439 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477897 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891804 0.0624329 0.0605087 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3635436042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3237108693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 0.000004 0.000004 Rot= 1.000000 0.000003 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 5 cycles NFock= 5 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 0.000002851 -0.000006471 0.000001346 2 9 0.000000787 -0.000005023 -0.000000764 3 9 0.000002479 -0.000000246 -0.000001088 4 8 -0.000001797 -0.000000404 0.000003501 5 7 0.000001114 -0.000001572 0.000004667 6 7 -0.000001503 -0.000000839 -0.000002247 7 7 0.000002370 0.000002605 0.000005746 8 7 -0.000000765 -0.000000474 0.000010162 9 7 0.000001546 0.000005868 0.000001584 10 6 0.000000420 0.000003256 -0.000003460 11 6 0.000000595 -0.000002375 -0.000001023 12 6 -0.000000739 -0.000002410 -0.000001736 13 6 0.000000269 -0.000001231 0.000004050 14 6 0.000001316 0.000001809 -0.000003194 15 6 -0.000000673 0.000001106 -0.000005327 16 6 0.000000638 -0.000001654 -0.000004689 17 6 -0.000002493 0.000000737 -0.000003362 18 6 0.000003100 -0.000002386 -0.000000327 19 6 0.000000702 -0.000002256 -0.000002010 20 6 0.000002924 0.000002526 -0.000000763 21 6 -0.000006645 -0.000000789 0.000000697 22 6 -0.000001746 0.000000722 -0.000002720 23 6 -0.000003783 -0.000001431 0.000000012 24 6 -0.000000714 0.000000798 0.000000115 25 6 -0.000002010 -0.000007079 0.000000804 26 6 -0.000001459 -0.000000463 0.000000608 27 6 0.000000493 0.000002404 0.000001400 28 6 0.000002502 0.000001986 -0.000000503 29 6 -0.000000879 0.000004458 -0.000001224 30 6 0.000000176 0.000002731 0.000002170 31 6 -0.000002282 0.000004492 0.000001637 32 1 -0.000000460 -0.000000816 -0.000003053 33 1 -0.000000878 -0.000001279 0.000001410 34 1 0.000001188 -0.000003265 0.000001060 35 1 0.000001149 0.000002186 -0.000002883 36 1 0.000001205 0.000001364 -0.000003676 37 1 0.000001390 0.000000613 -0.000004596 38 1 0.000000159 0.000001874 0.000002007 39 1 0.000000206 0.000002752 0.000000216 40 1 -0.000000115 -0.000003381 -0.000002147 41 1 0.000000602 0.000002457 -0.000000765 42 1 0.000000359 -0.000005642 0.000002621 43 1 -0.000000184 -0.000003592 -0.000001097 44 1 -0.000001401 0.000000278 0.000006605 45 1 0.000000206 -0.000001190 -0.000001351 46 1 0.000000050 0.000003144 -0.000000088 47 1 -0.000000413 0.000000806 0.000000134 48 1 0.000000139 0.000005295 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010162 RMS 0.000002616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003578 RMS 0.000000862 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= -2.15D-09 DEPred=-2.28D-09 R= 9.44D-01 Trust test= 9.44D-01 RLast= 5.43D-04 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00289 0.00388 0.00559 0.00641 Eigenvalues --- 0.00811 0.00949 0.01312 0.01370 0.01597 Eigenvalues --- 0.01845 0.01861 0.01896 0.02105 0.02117 Eigenvalues --- 0.02177 0.02182 0.02188 0.02221 0.02223 Eigenvalues --- 0.02226 0.02230 0.02244 0.02255 0.02260 Eigenvalues --- 0.02284 0.02295 0.02314 0.02320 0.02332 Eigenvalues --- 0.02424 0.02499 0.02544 0.03123 0.03930 Eigenvalues --- 0.03983 0.04858 0.05128 0.05432 0.05582 Eigenvalues --- 0.05676 0.05761 0.05940 0.05999 0.06254 Eigenvalues --- 0.07166 0.07635 0.08206 0.09327 0.12759 Eigenvalues --- 0.15481 0.15747 0.15966 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16026 0.16056 0.16271 0.16829 0.17055 Eigenvalues --- 0.18028 0.18970 0.19567 0.22044 0.22389 Eigenvalues --- 0.22559 0.23041 0.23482 0.23919 0.24060 Eigenvalues --- 0.24170 0.24682 0.24898 0.24933 0.25037 Eigenvalues --- 0.25104 0.25318 0.25559 0.25800 0.27126 Eigenvalues --- 0.27702 0.28399 0.29620 0.29890 0.30448 Eigenvalues --- 0.31953 0.32675 0.33816 0.34179 0.34959 Eigenvalues --- 0.34970 0.35007 0.35126 0.35256 0.35806 Eigenvalues --- 0.35876 0.35933 0.35999 0.36015 0.36044 Eigenvalues --- 0.36146 0.36218 0.36330 0.36380 0.36495 Eigenvalues --- 0.36570 0.41112 0.41578 0.42160 0.42891 Eigenvalues --- 0.43579 0.44222 0.45200 0.46125 0.46918 Eigenvalues --- 0.46968 0.47238 0.47887 0.48115 0.48392 Eigenvalues --- 0.48772 0.49066 0.49799 0.50419 0.53164 Eigenvalues --- 0.53613 0.54073 0.55253 0.57036 0.60554 Eigenvalues --- 0.63519 0.65995 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.44340480D-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= 1.34132536D-03 Quartic linear search produced a step of -0.08072. Iteration 1 RMS(Cart)= 0.00005694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29767 0.00000 0.00000 0.00000 0.00000 3.29768 R2 3.23493 -0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00001 -0.00001 2.52943 R5 2.65422 -0.00000 0.00000 -0.00001 -0.00001 2.65421 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55087 -0.00000 -0.00000 0.00000 0.00000 2.55087 R8 2.72913 -0.00000 0.00000 -0.00001 -0.00001 2.72912 R9 2.53236 0.00000 -0.00000 0.00001 0.00001 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59857 0.00000 0.00000 0.00000 0.00000 2.59857 R12 2.49551 -0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55401 0.00000 -0.00000 0.00000 0.00000 2.55402 R15 2.19044 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93653 0.00000 -0.00000 0.00001 0.00001 2.93653 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88380 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05178 R24 2.62585 -0.00000 -0.00000 0.00000 0.00000 2.62585 R25 2.63065 0.00000 -0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60806 0.00000 0.00000 -0.00000 -0.00000 2.60806 R30 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00001 0.00000 2.61440 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86663 0.00000 0.00000 0.00000 0.00000 1.86663 A3 2.09237 -0.00000 0.00000 -0.00002 -0.00001 2.09236 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79065 -0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87176 0.00000 -0.00000 0.00001 0.00000 1.87176 A10 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A11 1.93023 0.00000 -0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00001 -0.00001 1.92125 A13 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A14 1.93180 0.00000 0.00000 0.00001 0.00001 1.93181 A15 1.93689 0.00000 -0.00000 0.00000 0.00000 1.93690 A16 1.94659 0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85427 A18 1.92197 -0.00000 0.00000 -0.00001 -0.00000 1.92197 A19 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A20 1.88551 0.00000 -0.00000 0.00000 0.00000 1.88551 A21 1.92948 0.00000 0.00000 -0.00000 -0.00000 1.92948 A22 1.90289 -0.00000 0.00000 -0.00001 -0.00001 1.90288 A23 1.88148 0.00000 -0.00000 0.00001 0.00001 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90804 -0.00000 -0.00000 -0.00000 -0.00000 1.90804 A27 2.14004 0.00000 0.00000 0.00001 0.00001 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A29 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 -0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00001 -0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89866 A35 1.89595 0.00000 -0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 -0.00000 0.00001 0.00001 2.11866 A38 2.17794 -0.00000 0.00000 -0.00001 -0.00000 2.17793 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04786 -0.00000 -0.00000 0.00000 0.00000 2.04786 A41 2.16018 0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 -0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09739 0.00000 -0.00000 0.00000 0.00000 2.09739 A45 1.99950 -0.00000 -0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 -0.00000 0.00000 0.00000 2.07266 A47 2.21102 0.00000 0.00000 -0.00001 -0.00001 2.21101 A48 2.04463 0.00000 -0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 -0.00000 0.00001 0.00001 2.11429 A50 2.12426 -0.00000 0.00000 -0.00001 -0.00001 2.12425 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12335 -0.00000 0.00000 -0.00000 -0.00000 2.12335 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14062 -0.00000 -0.00000 -0.00000 -0.00000 2.14062 A56 2.21517 0.00000 0.00000 0.00001 0.00001 2.21517 A57 1.92458 0.00000 0.00000 -0.00000 0.00000 1.92458 A58 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 -0.00000 0.00001 0.00001 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00001 -0.00001 2.12273 A68 2.15498 -0.00000 -0.00000 0.00000 0.00000 2.15498 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 -0.00000 -0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 -0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 -0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 -0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.09000 A81 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14085 -0.00000 -0.00000 0.00001 0.00001 3.14086 A85 3.14168 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00541 0.00000 0.00000 0.00003 0.00004 0.00545 D2 -3.12711 0.00000 0.00000 0.00003 0.00003 -3.12708 D3 -0.00506 -0.00000 -0.00000 -0.00004 -0.00004 -0.00510 D4 3.13504 -0.00000 -0.00000 -0.00001 -0.00001 3.13502 D5 -2.87148 0.00000 -0.00000 0.00003 0.00003 -2.87146 D6 -0.79468 -0.00000 -0.00000 0.00002 0.00002 -0.79467 D7 1.32960 0.00000 -0.00000 0.00003 0.00003 1.32962 D8 3.02558 -0.00000 0.00001 -0.00011 -0.00011 3.02547 D9 0.01571 -0.00000 -0.00001 -0.00002 -0.00003 0.01568 D10 -1.01590 -0.00000 -0.00000 -0.00002 -0.00002 -1.01592 D11 1.05734 -0.00000 0.00000 -0.00003 -0.00003 1.05731 D12 3.12690 -0.00000 -0.00000 -0.00003 -0.00003 3.12687 D13 1.96329 -0.00000 0.00001 -0.00013 -0.00012 1.96317 D14 -2.24666 -0.00000 0.00002 -0.00014 -0.00012 -2.24679 D15 -0.17711 -0.00000 0.00001 -0.00014 -0.00012 -0.17723 D16 -0.02222 -0.00000 0.00000 0.00000 0.00000 -0.02221 D17 3.12375 0.00000 -0.00000 0.00003 0.00003 3.12378 D18 -3.01449 0.00000 -0.00001 0.00011 0.00009 -3.01440 D19 0.13147 0.00000 -0.00001 0.00014 0.00012 0.13159 D20 -0.00411 -0.00000 -0.00000 -0.00002 -0.00002 -0.00414 D21 3.12804 -0.00000 -0.00000 -0.00001 -0.00001 3.12803 D22 0.00006 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 D23 -3.13644 0.00000 -0.00000 0.00001 0.00001 -3.13642 D24 -0.00464 0.00000 0.00001 0.00004 0.00005 -0.00459 D25 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D26 0.01788 0.00000 0.00000 0.00002 0.00002 0.01790 D27 -3.12831 0.00000 0.00001 -0.00001 -0.00001 -3.12832 D28 -0.00810 -0.00000 -0.00001 -0.00004 -0.00004 -0.00814 D29 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D30 -0.90738 0.00000 -0.00000 0.00004 0.00004 -0.90735 D31 1.24256 -0.00000 -0.00000 0.00004 0.00003 1.24260 D32 -2.99011 -0.00000 -0.00000 0.00004 0.00004 -2.99007 D33 -2.96872 0.00000 -0.00000 0.00004 0.00004 -2.96868 D34 -0.81878 0.00000 -0.00000 0.00004 0.00004 -0.81874 D35 1.23174 0.00000 -0.00000 0.00004 0.00004 1.23178 D36 1.18736 0.00000 -0.00000 0.00004 0.00004 1.18740 D37 -2.94588 -0.00000 -0.00000 0.00004 0.00004 -2.94584 D38 -0.89536 -0.00000 -0.00000 0.00004 0.00004 -0.89532 D39 1.28857 0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79373 0.00000 0.00000 0.00001 0.00001 -0.79372 D41 -2.89687 0.00000 0.00000 0.00001 0.00001 -2.89685 D42 -2.94914 0.00000 0.00000 -0.00000 0.00000 -2.94914 D43 1.25174 0.00000 0.00000 0.00001 0.00001 1.25175 D44 -0.85139 0.00000 0.00000 0.00001 0.00001 -0.85138 D45 -0.83475 -0.00000 0.00000 -0.00001 -0.00000 -0.83475 D46 -2.91705 -0.00000 0.00000 0.00000 0.00000 -2.91705 D47 1.26300 -0.00000 0.00000 0.00001 0.00001 1.26301 D48 -3.03344 -0.00000 0.00000 -0.00006 -0.00006 -3.03350 D49 0.11028 -0.00000 0.00000 -0.00005 -0.00005 0.11023 D50 1.19118 -0.00000 0.00000 -0.00006 -0.00006 1.19112 D51 -1.94828 -0.00000 0.00000 -0.00005 -0.00005 -1.94833 D52 -0.92957 -0.00000 0.00000 -0.00006 -0.00005 -0.92963 D53 2.21415 -0.00000 0.00000 -0.00005 -0.00004 2.21411 D54 1.12842 0.00000 -0.00000 0.00004 0.00004 1.12846 D55 -0.96998 0.00000 -0.00000 0.00004 0.00003 -0.96995 D56 -3.06618 0.00000 -0.00000 0.00004 0.00004 -3.06614 D57 -1.03562 0.00000 -0.00000 0.00004 0.00004 -1.03558 D58 -3.13403 0.00000 -0.00000 0.00004 0.00004 -3.13399 D59 1.05296 0.00000 -0.00000 0.00004 0.00004 1.05300 D60 -3.10985 -0.00000 -0.00000 0.00004 0.00004 -3.10982 D61 1.07493 -0.00000 -0.00000 0.00004 0.00003 1.07496 D62 -1.02127 -0.00000 -0.00000 0.00004 0.00004 -1.02123 D63 1.85416 -0.00000 -0.00000 0.00001 0.00001 1.85417 D64 -1.27732 -0.00000 -0.00000 0.00001 0.00000 -1.27732 D65 -2.27060 0.00000 -0.00000 0.00001 0.00001 -2.27059 D66 0.88110 -0.00000 -0.00000 0.00001 0.00000 0.88110 D67 -0.17740 0.00000 -0.00000 0.00001 0.00001 -0.17739 D68 2.97430 0.00000 -0.00000 0.00001 0.00000 2.97430 D69 0.00671 -0.00000 -0.00000 0.00001 0.00001 0.00672 D70 3.14042 0.00000 -0.00000 0.00001 0.00001 3.14042 D71 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D72 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D73 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14071 D74 0.00608 -0.00000 0.00000 -0.00001 -0.00001 0.00607 D75 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D76 -3.13351 0.00000 0.00000 -0.00000 -0.00000 -3.13351 D77 3.13663 0.00000 -0.00000 0.00000 0.00000 3.13663 D78 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00167 D79 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00282 D80 -3.13549 -0.00000 -0.00000 0.00000 0.00000 -3.13549 D81 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14099 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00652 0.00000 -0.00000 0.00001 0.00001 -0.00651 D85 0.00399 0.00000 0.00000 0.00004 0.00004 0.00404 D86 -3.13594 0.00000 0.00000 0.00001 0.00001 -3.13594 D87 3.14002 0.00000 0.00000 0.00001 0.00002 3.14003 D88 0.00008 -0.00000 -0.00000 -0.00002 -0.00002 0.00006 D89 -3.03548 -0.00000 -0.00001 0.00000 -0.00001 -3.03549 D90 0.10636 -0.00000 -0.00001 0.00000 -0.00001 0.10635 D91 0.11189 0.00000 -0.00001 0.00003 0.00002 0.11191 D92 -3.02946 0.00000 -0.00001 0.00003 0.00002 -3.02943 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14053 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 0.00000 -3.13761 D102 0.01255 -0.00000 -0.00000 0.00000 0.00000 0.01256 D103 0.00374 0.00000 -0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 -0.00000 0.00000 0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D116 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 -0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D123 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14145 D124 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.325956D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735222 -1.591600 2.604979 2 9 0 -3.552953 -0.920428 1.743597 3 9 0 -6.929942 -0.948407 -1.487216 4 8 0 -0.781913 0.294414 -1.226522 5 7 0 -2.161059 1.985822 0.795417 6 7 0 1.557134 -1.052900 0.243424 7 7 0 -1.950289 2.721823 -0.316345 8 7 0 -3.767382 3.465837 0.787427 9 7 0 8.635636 0.817403 -1.739815 10 6 0 -1.499680 -0.194226 -0.122530 11 6 0 -0.867833 -1.558421 0.270526 12 6 0 -1.360714 0.809220 1.041875 13 6 0 -2.968105 -0.399482 -0.485029 14 6 0 -0.773098 -2.485089 -0.938236 15 6 0 0.485783 -1.379685 0.890893 16 6 0 -3.928635 -0.755479 0.453838 17 6 0 -3.409853 -0.237410 -1.795176 18 6 0 2.648444 -0.944551 1.073012 19 6 0 -5.262036 -0.945795 0.152887 20 6 0 -4.739075 -0.419204 -2.150583 21 6 0 -3.254213 2.433159 1.428421 22 6 0 2.387831 -1.199231 2.391987 23 6 0 -5.642930 -0.770307 -1.165498 24 6 0 3.942560 -0.573197 0.491529 25 6 0 -2.938507 3.596671 -0.272043 26 6 0 5.117094 -0.566025 1.250342 27 6 0 4.007954 -0.215480 -0.858620 28 6 0 6.324085 -0.208080 0.682090 29 6 0 5.210763 0.143273 -1.437221 30 6 0 6.377890 0.149750 -0.668816 31 6 0 7.623626 0.518318 -1.260258 32 1 0 -1.528110 -1.995606 1.020851 33 1 0 -0.314381 1.100775 1.115736 34 1 0 -1.681933 0.381169 1.986575 35 1 0 -0.089562 -2.061805 -1.669612 36 1 0 -1.750871 -2.614204 -1.399454 37 1 0 -0.400387 -3.461565 -0.634137 38 1 0 -1.004217 1.236105 -1.314620 39 1 0 -2.679887 0.031725 -2.543831 40 1 0 -5.973370 -1.216718 0.917403 41 1 0 -5.075854 -0.292658 -3.168453 42 1 0 -3.625139 1.984826 2.334918 43 1 0 3.061745 -1.176667 3.230770 44 1 0 -3.056642 4.353888 -1.028621 45 1 0 5.093224 -0.849762 2.293132 46 1 0 3.098825 -0.222816 -1.441283 47 1 0 7.227965 -0.206469 1.273791 48 1 0 5.254388 0.419904 -2.480725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712892 4.673648 0.000000 4 O 4.532013 4.239824 6.277804 0.000000 5 N 4.945797 3.358974 6.046682 2.975087 0.000000 6 N 2.557866 5.327388 8.662361 3.073619 4.833579 7 N 5.861034 4.480835 6.295909 2.843561 1.349865 8 N 7.011035 4.494392 5.887388 4.798639 2.184212 9 N 9.332581 12.795152 15.667454 9.446016 11.151736 10 C 3.792986 2.868053 5.649682 1.404548 2.456147 11 C 2.832059 3.128393 6.341209 2.383596 3.809147 12 C 3.549673 2.879238 6.364107 2.397010 1.444190 13 C 4.968291 2.362246 4.123330 2.410547 2.824986 14 C 3.953192 4.167492 6.369419 2.794427 4.992098 15 C 1.745055 4.153241 7.799640 2.982131 4.282701 16 C 5.203659 1.353449 3.579491 3.718567 3.279594 17 C 6.194904 3.606925 3.604357 2.740852 3.635027 18 C 2.534959 6.237595 9.914649 4.311640 5.638747 19 C 6.511291 2.334944 2.339200 4.848957 4.315470 20 C 7.345598 4.101554 2.349470 4.125805 4.594479 21 C 5.787794 3.381586 5.783331 4.211320 1.340071 22 C 1.711851 5.982562 10.096138 5.037048 5.778061 23 C 7.454652 3.585160 1.338515 4.976629 4.854366 24 C 3.973769 7.607297 11.057465 5.101480 6.625337 25 C 6.977943 4.984428 6.169760 4.057934 2.082961 26 C 4.699750 8.691296 12.360077 6.455501 7.725955 27 C 4.959940 8.027192 10.980432 4.830960 6.755612 28 C 6.070175 9.959424 13.450770 7.374992 8.764914 29 C 6.275319 9.383591 12.189790 5.998283 7.919812 30 C 6.752018 10.275538 13.378121 7.182949 8.856003 31 C 8.175691 11.662292 14.629051 8.408589 10.105416 32 H 2.792016 2.403821 6.047049 3.294189 4.037724 33 H 3.250906 3.868827 7.398659 2.520908 2.072712 34 H 3.180704 2.292141 6.432464 3.337897 2.055074 35 H 4.378754 4.994779 6.932801 2.495485 5.172113 36 H 4.823056 3.999394 5.441080 3.070642 5.113312 37 H 3.908740 4.695707 7.048318 3.821499 5.900645 38 H 5.136615 4.527624 6.317919 0.971577 2.520439 39 H 6.388144 4.477820 4.487768 2.325212 3.903621 40 H 6.927745 2.574646 2.601771 5.816456 4.980448 41 H 8.293875 5.180884 2.587316 4.749071 5.422156 42 H 5.645928 2.965699 5.842455 4.860584 2.124522 43 H 2.444687 6.784658 11.051937 6.066732 6.573429 44 H 7.932850 5.979124 6.582332 4.657562 3.120404 45 H 4.431677 8.663912 12.603860 6.943655 7.931476 46 H 4.881847 7.407852 10.055086 3.920941 6.127584 47 H 6.770994 10.814742 14.443682 8.405986 9.653432 48 H 7.094603 9.859545 12.301107 6.166498 8.256758 6 7 8 9 10 6 N 0.000000 7 N 5.183039 0.000000 8 N 7.004670 2.252486 0.000000 9 N 7.585279 10.849650 12.931976 0.000000 10 C 3.196147 2.957018 4.400745 10.313274 0.000000 11 C 2.477247 4.453831 5.823894 10.000097 1.553946 12 C 3.552302 2.418761 3.593662 10.376168 1.543390 13 C 4.629836 3.287392 4.147130 11.734653 1.526371 14 C 2.979507 5.374426 6.881655 10.003662 2.537982 15 C 1.293753 4.920797 6.448194 8.841263 2.524758 16 C 5.497854 4.074145 4.237546 12.850952 2.558716 17 C 5.430642 3.615843 4.528985 12.091712 2.539364 18 C 1.375106 6.043257 7.790758 6.845651 4.381694 19 C 6.820611 4.963795 4.700971 14.136352 3.846561 20 C 6.765729 4.583428 4.966854 13.438036 3.828485 21 C 6.058538 2.197214 1.319334 12.410354 3.519515 22 C 2.308201 6.444300 7.888226 7.757169 4.737675 23 C 7.342060 5.152827 5.027576 14.378043 4.311169 24 C 2.445799 6.799669 8.708878 5.379370 5.489869 25 C 6.488066 1.320566 1.351528 11.993309 4.057521 26 C 3.731521 7.950620 9.767503 4.820275 6.767917 27 C 2.814657 6.665019 8.758848 4.822737 5.556646 28 C 4.861067 8.834392 10.739948 3.501501 7.865043 29 C 4.195760 7.693241 9.828305 3.503679 6.846339 30 C 5.051559 8.723438 10.772355 2.586545 7.903978 31 C 6.444541 9.869461 11.943029 1.159134 9.221543 32 H 3.318406 4.921428 5.907299 10.901194 2.133798 33 H 2.983591 2.711983 4.198157 9.398791 2.148317 34 H 3.947998 3.294558 3.911807 10.978548 2.193769 35 H 2.718309 5.308176 7.079423 9.188244 2.805307 36 H 4.009940 5.448494 6.768728 10.944008 2.747713 37 H 3.225471 6.382591 7.832394 10.058917 3.485066 38 H 3.771944 2.024590 4.126183 9.658305 1.926761 39 H 5.186284 3.568001 4.906429 11.371226 2.703080 40 H 7.562379 5.763629 5.177799 14.987378 4.705407 41 H 7.497693 5.195264 5.611361 13.830336 4.698549 42 H 6.360667 3.221410 2.146708 12.972777 3.912147 43 H 3.347150 7.273290 8.611606 7.729896 5.745991 44 H 7.220691 2.096423 2.142852 12.236089 4.891879 45 H 4.092249 8.317251 9.970050 5.620746 7.052059 46 H 2.429833 5.952305 8.106671 5.641582 4.783950 47 H 5.825498 9.764414 11.602587 3.480183 8.838645 48 H 4.822844 7.867067 10.067316 3.484221 7.180227 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.514983 2.525094 0.000000 14 C 1.526039 3.888265 3.061569 0.000000 15 C 1.499693 2.867691 3.844906 2.480406 0.000000 16 C 3.169673 3.064032 1.389541 3.858346 4.479703 17 C 3.531863 3.652843 1.392083 3.569158 4.867827 18 C 3.658556 4.376075 5.854077 4.257385 2.213507 19 C 4.438261 4.369289 2.442850 4.869347 5.811225 20 C 4.705964 4.807717 2.431213 4.633211 6.121458 21 C 4.792519 2.524269 3.430307 5.995512 5.367894 22 C 3.902430 4.461868 6.132117 4.768153 2.429739 23 C 5.048251 5.069988 2.784824 5.167920 6.493167 24 C 4.915221 5.508055 6.981485 5.285546 3.572006 25 C 5.581849 3.462035 4.001934 6.490039 6.151610 26 C 6.145262 6.625462 8.271015 6.570163 4.715961 27 C 5.181869 5.786578 6.988478 5.293007 4.101446 28 C 7.329154 7.760185 9.367155 7.627597 5.958358 29 C 6.539227 7.055048 8.251977 6.554682 5.483152 30 C 7.503381 7.952821 9.363923 7.625719 6.284011 31 C 8.874741 9.279159 10.659648 8.923515 7.692767 32 H 1.090909 2.809895 2.624665 2.155843 2.109980 33 H 2.844646 1.088702 3.443178 4.157841 2.616008 34 H 2.714699 1.085758 2.893524 4.194751 3.000020 35 H 2.150172 4.148587 3.528819 1.086877 2.711549 36 H 2.164086 4.222813 2.687531 1.088777 3.431086 37 H 2.158443 4.687307 3.998969 1.088529 2.728596 38 H 3.215690 2.421236 2.687047 3.747314 3.731856 39 H 3.705766 3.898974 2.123128 3.542334 4.879638 40 H 5.157685 5.039496 3.415598 5.665244 6.461263 41 H 5.579980 5.722173 3.413910 5.319242 6.970777 42 H 4.941563 2.860355 3.750829 6.231197 5.504982 43 H 4.934610 5.319131 7.125326 5.813657 3.485946 44 H 6.436930 4.441598 4.785171 7.210711 7.007651 45 H 6.334614 6.780205 8.538498 6.894184 4.845163 46 H 4.522003 5.207558 6.144369 4.512507 3.688547 47 H 8.268994 8.651636 10.348456 8.608262 6.854200 48 H 6.997481 7.504655 8.500798 6.866501 6.111131 16 17 18 19 20 16 C 0.000000 17 C 2.365501 0.000000 18 C 6.608865 6.740142 0.000000 19 C 1.380126 2.779809 7.963813 0.000000 20 C 2.748254 1.387875 8.077314 2.420074 0.000000 21 C 3.401775 4.189002 6.810037 4.132272 4.811452 22 C 6.622014 7.215994 1.368384 7.974851 8.487412 23 C 2.358236 2.380569 8.590005 1.383480 1.382252 24 C 7.873396 7.707124 1.466548 9.218357 9.076082 25 C 4.521998 4.152382 7.324335 5.119897 4.785208 26 C 9.082705 9.060463 2.503789 10.443896 10.427460 27 C 8.062481 7.476729 2.472047 9.353567 8.844275 28 C 10.269860 10.044265 3.769024 11.621638 11.422002 29 C 9.376164 8.636438 3.748347 10.648663 9.991223 30 C 10.406933 9.859944 4.259135 11.720209 11.229705 31 C 11.747996 11.072259 5.686525 13.045339 12.430125 32 H 2.760785 3.816047 4.307093 3.974627 4.780515 33 H 4.116628 4.454896 3.600488 5.440112 5.705883 34 H 2.947698 4.203569 4.619989 4.235608 5.206034 35 H 4.577555 3.790583 4.033227 5.596559 4.954538 36 H 3.410602 2.925401 5.315526 4.185884 3.783065 37 H 4.577676 4.560709 4.306401 5.530292 5.511785 38 H 3.955512 2.861689 4.878317 5.004327 4.169899 39 H 3.341418 1.079707 6.513507 3.859446 2.144350 40 H 2.146759 3.858595 8.627513 1.078833 3.401772 41 H 3.827702 2.159746 8.836276 3.390066 1.079580 42 H 3.337641 4.694929 7.037862 4.003652 5.209600 43 H 7.533537 8.247662 2.209212 8.877612 9.507130 44 H 5.391075 4.668231 8.064634 5.860577 5.183801 45 H 9.207922 9.454711 2.733976 10.574558 10.798430 46 H 7.297973 6.518308 2.654322 8.542135 7.872379 47 H 11.200154 11.071706 4.642961 12.561972 12.449162 48 H 9.711904 8.716140 4.613212 10.926857 10.034062 21 22 23 24 25 21 C 0.000000 22 C 6.779039 0.000000 23 C 4.764093 8.793907 0.000000 24 C 7.855538 2.533938 9.729657 0.000000 25 C 2.084468 7.646410 5.213700 8.082074 0.000000 26 C 8.894132 3.025422 11.029784 1.398348 9.194476 27 C 8.061322 3.762846 9.671690 1.398263 7.945432 28 C 9.963782 4.404569 12.121846 2.416875 10.058932 29 C 9.225578 4.943086 10.895463 2.416970 8.927160 30 C 10.118783 5.206615 12.066206 2.792827 9.941527 31 C 11.367629 6.610780 13.329330 4.220237 11.045880 32 H 4.770692 4.224786 4.818010 5.677294 5.910528 33 H 3.242781 3.771046 6.090847 4.616640 3.878333 34 H 2.644667 4.384632 5.191431 5.897534 4.125504 35 H 6.310113 4.835090 5.723810 4.810873 6.487529 36 H 5.977691 5.788439 4.313098 6.336931 6.423123 37 H 6.866311 4.695715 5.916880 5.335821 7.509451 38 H 3.744288 5.583527 5.056243 5.568334 3.225014 39 H 4.677127 7.180480 3.364920 7.310003 4.235179 40 H 4.580018 8.490252 2.155678 9.945912 5.813251 41 H 5.646212 9.351308 2.135779 9.736836 5.299464 42 H 1.077184 6.804211 4.890312 8.198271 3.140979 43 H 7.494707 1.076210 9.760312 2.939975 8.429560 44 H 3.124947 8.495879 5.741516 8.693437 1.076915 45 H 9.011382 2.729662 11.279781 2.155525 9.532030 46 H 7.459926 4.019062 8.763224 2.137854 7.239128 47 H 10.810531 5.065850 13.112131 3.397102 10.964060 48 H 9.577625 5.880652 11.040741 3.397269 9.060554 26 27 28 29 30 26 C 0.000000 27 C 2.408484 0.000000 28 C 1.381254 2.781781 0.000000 29 C 2.781164 1.382111 2.419590 0.000000 30 C 2.405226 2.405414 1.398530 1.397382 0.000000 31 C 3.709665 3.711180 2.447279 2.448241 1.427411 32 H 6.801111 6.111405 8.060210 7.485274 8.364351 33 H 5.683067 4.930840 6.780146 6.161300 6.991106 34 H 6.904056 6.389519 8.132972 7.699886 8.489135 35 H 6.154084 4.566866 7.078253 5.745417 6.908003 36 H 7.641034 6.261825 8.679123 7.487954 8.616847 37 H 6.509839 5.479136 7.585258 6.717500 7.680355 38 H 6.877292 5.238024 7.731528 6.311520 7.489508 39 H 8.691718 6.901323 9.567423 7.968649 9.250564 40 H 11.114524 10.187422 12.340994 11.509937 12.527448 41 H 11.112906 9.373199 12.032974 10.440388 11.731674 42 H 9.171139 8.561784 10.321228 9.782306 10.604269 43 H 2.918807 4.306078 4.251681 5.305720 5.288003 44 H 9.808627 8.415256 10.570531 9.286884 10.335117 45 H 1.080966 3.393179 2.126554 3.862055 3.379723 46 H 3.381723 1.079845 3.861507 2.143436 3.389363 47 H 2.141403 3.862088 1.080329 3.397206 2.150172 48 H 3.861576 2.142086 3.397354 1.080430 2.149013 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306416 3.327118 0.000000 34 H 9.856682 2.570086 1.773808 0.000000 35 H 8.143578 3.051622 4.220263 4.676695 0.000000 36 H 9.885002 2.508020 4.710707 4.521306 1.771463 37 H 8.978657 2.481890 4.887166 4.824634 1.768658 38 H 8.657820 4.021547 2.529984 3.476795 3.440759 39 H 10.394552 4.259531 4.486749 4.652161 3.443386 40 H 13.879152 4.514167 6.118355 4.702425 6.482748 41 H 12.867622 5.747763 6.554965 6.208628 5.499047 42 H 11.900028 4.687018 3.637179 2.543444 6.701626 43 H 6.622164 5.159572 4.588936 5.145616 5.893043 44 H 11.350479 6.844911 4.764558 5.173367 7.097574 45 H 4.571778 6.839132 5.867968 6.892890 6.635786 46 H 4.588668 5.532939 4.465447 5.913600 3.687794 47 H 2.665196 8.940573 7.656425 8.957660 8.102598 48 H 2.666930 8.006122 6.664030 8.250504 5.947653 36 37 38 39 40 36 H 0.000000 37 H 1.768485 0.000000 38 H 3.922955 4.784952 0.000000 39 H 3.028796 4.587605 2.401950 0.000000 40 H 5.015007 6.205219 5.974174 4.938196 0.000000 41 H 4.424302 6.190696 4.727795 2.497206 4.284115 42 H 6.213654 6.991243 4.555101 5.339503 4.215853 43 H 6.831308 5.669623 6.558512 8.232409 9.326660 44 H 7.099075 8.263934 3.743637 4.595530 6.582247 45 H 7.974340 6.750569 7.385492 9.197526 11.157813 46 H 5.407407 4.835852 4.356540 5.888456 9.426344 47 H 9.672793 8.510440 8.749268 10.620569 13.244729 48 H 7.710293 7.102969 6.418420 7.944015 11.844338 41 42 43 44 45 41 H 0.000000 42 H 6.130138 0.000000 43 H 10.389998 7.450639 0.000000 44 H 5.499681 4.153197 9.282463 0.000000 45 H 11.556359 9.167688 2.261181 10.224106 0.000000 46 H 8.355440 8.021538 4.768573 7.681554 4.279783 47 H 13.081473 11.122843 4.704087 11.483514 2.451530 48 H 10.377601 10.221810 6.322808 9.309030 4.942443 46 47 48 46 H 0.000000 47 H 4.941831 0.000000 48 H 2.477898 4.287627 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891845 0.0624333 0.0605087 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3671676146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3273347338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 -0.000008 0.000006 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000001549 -0.000002938 0.000001073 2 9 0.000001284 -0.000003952 -0.000000437 3 9 0.000000298 -0.000000377 -0.000002092 4 8 -0.000001125 -0.000000755 0.000002458 5 7 -0.000000197 -0.000001041 0.000006621 6 7 -0.000001494 0.000000081 -0.000001149 7 7 -0.000003505 -0.000001426 0.000003885 8 7 -0.000003202 -0.000001038 0.000006163 9 7 0.000000300 0.000005590 0.000002555 10 6 0.000000898 0.000000819 -0.000001868 11 6 0.000001060 -0.000002413 -0.000002697 12 6 0.000000047 -0.000002623 -0.000000505 13 6 0.000000265 -0.000001512 0.000002425 14 6 0.000000993 0.000002640 -0.000002263 15 6 0.000000810 -0.000001242 -0.000005748 16 6 0.000002724 -0.000000988 -0.000004597 17 6 -0.000001249 0.000001406 -0.000001349 18 6 0.000003046 0.000000682 -0.000000452 19 6 -0.000002621 -0.000002492 -0.000003879 20 6 0.000002032 0.000002158 -0.000001170 21 6 -0.000001541 -0.000001438 -0.000000715 22 6 -0.000001449 -0.000003245 -0.000002832 23 6 0.000000120 -0.000001172 0.000002414 24 6 -0.000001362 0.000000908 -0.000001266 25 6 0.000001000 -0.000000794 0.000004697 26 6 -0.000001478 -0.000000154 -0.000000546 27 6 0.000000118 0.000001662 0.000003618 28 6 0.000001334 0.000002143 -0.000001915 29 6 0.000000599 0.000004418 -0.000000397 30 6 -0.000000258 0.000002537 0.000003481 31 6 -0.000000087 0.000005010 -0.000000448 32 1 -0.000000015 -0.000001121 -0.000002772 33 1 -0.000000531 -0.000002011 0.000001612 34 1 -0.000000058 -0.000003290 0.000001923 35 1 0.000000838 0.000002347 -0.000002762 36 1 0.000000682 0.000001304 -0.000004103 37 1 0.000001514 0.000000365 -0.000004798 38 1 0.000000382 0.000001930 0.000002065 39 1 0.000000011 0.000002308 -0.000000186 40 1 0.000000685 -0.000003386 -0.000001975 41 1 0.000000521 0.000002498 -0.000000419 42 1 -0.000000298 -0.000006136 0.000002251 43 1 -0.000000165 -0.000003903 -0.000001284 44 1 -0.000002111 0.000000650 0.000006690 45 1 0.000000153 -0.000001401 -0.000000784 46 1 -0.000000432 0.000003201 -0.000000251 47 1 -0.000000297 0.000000833 0.000000064 48 1 0.000000214 0.000005359 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006690 RMS 0.000002366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003010 RMS 0.000000731 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= -8.88D-10 DEPred=-9.33D-10 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.79D-04 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00136 0.00276 0.00382 0.00520 0.00588 Eigenvalues --- 0.00824 0.00948 0.01367 0.01385 0.01586 Eigenvalues --- 0.01845 0.01854 0.01908 0.02104 0.02117 Eigenvalues --- 0.02179 0.02186 0.02197 0.02221 0.02224 Eigenvalues --- 0.02226 0.02237 0.02254 0.02260 0.02279 Eigenvalues --- 0.02283 0.02293 0.02314 0.02320 0.02332 Eigenvalues --- 0.02425 0.02520 0.02585 0.03103 0.03975 Eigenvalues --- 0.04424 0.04883 0.05139 0.05554 0.05623 Eigenvalues --- 0.05700 0.05761 0.05952 0.06018 0.06482 Eigenvalues --- 0.07115 0.07811 0.08225 0.09346 0.12791 Eigenvalues --- 0.15407 0.15781 0.15956 0.15982 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16017 0.16099 0.16168 0.16827 0.17032 Eigenvalues --- 0.17853 0.19112 0.19637 0.21984 0.22079 Eigenvalues --- 0.22439 0.22996 0.23522 0.23902 0.24085 Eigenvalues --- 0.24194 0.24716 0.24930 0.24965 0.25033 Eigenvalues --- 0.25130 0.25344 0.25558 0.25854 0.27186 Eigenvalues --- 0.28097 0.28386 0.29578 0.30083 0.30757 Eigenvalues --- 0.32516 0.32945 0.33782 0.34132 0.34960 Eigenvalues --- 0.34969 0.35015 0.35167 0.35263 0.35831 Eigenvalues --- 0.35908 0.35934 0.35990 0.36025 0.36054 Eigenvalues --- 0.36146 0.36293 0.36388 0.36479 0.36499 Eigenvalues --- 0.36727 0.41164 0.42134 0.42547 0.42893 Eigenvalues --- 0.43588 0.43778 0.45011 0.46093 0.46903 Eigenvalues --- 0.46987 0.47333 0.48032 0.48338 0.48379 Eigenvalues --- 0.48829 0.49312 0.50203 0.52394 0.52933 Eigenvalues --- 0.53655 0.54212 0.56273 0.57103 0.60606 Eigenvalues --- 0.63473 0.66387 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.05795963D-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= 1.35984964D-03 Quartic linear search produced a step of -0.10117. Iteration 1 RMS(Cart)= 0.00005689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29768 0.00000 -0.00000 0.00001 0.00001 3.29768 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52942 R5 2.65421 -0.00000 0.00000 -0.00001 -0.00001 2.65421 R6 1.83602 0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55087 -0.00000 -0.00000 0.00000 0.00000 2.55087 R8 2.72912 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59857 0.00000 -0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 -0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93653 -0.00000 -0.00000 0.00000 0.00000 2.93653 R17 2.91659 0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88380 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05178 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62585 -0.00000 -0.00000 -0.00000 -0.00001 2.62585 R25 2.63066 0.00000 -0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60806 0.00000 0.00000 0.00000 0.00000 2.60806 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61440 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 0.00000 -0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 -0.00000 0.00000 0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 -0.00000 -0.00000 1.55874 A2 1.86663 0.00000 -0.00000 0.00000 0.00000 1.86664 A3 2.09236 0.00000 0.00000 -0.00001 -0.00000 2.09236 A4 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89737 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00001 0.00001 1.93023 A12 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A13 1.91048 -0.00000 0.00000 -0.00001 -0.00001 1.91047 A14 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 -0.00000 -0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85427 -0.00000 0.00000 -0.00001 -0.00001 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92196 A19 1.91667 0.00000 -0.00000 0.00001 0.00001 1.91668 A20 1.88551 0.00000 -0.00000 0.00001 0.00001 1.88552 A21 1.92948 0.00000 0.00000 0.00001 0.00001 1.92949 A22 1.90288 -0.00000 0.00000 -0.00000 -0.00000 1.90288 A23 1.88150 -0.00000 -0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 -0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90804 -0.00000 0.00000 -0.00001 -0.00001 1.90803 A27 2.14005 -0.00000 -0.00000 -0.00000 -0.00000 2.14005 A28 2.10963 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92271 A33 1.90277 -0.00000 -0.00000 -0.00000 -0.00000 1.90277 A34 1.89866 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 -0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 -0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09739 -0.00000 -0.00000 0.00000 0.00000 2.09739 A45 1.99950 -0.00000 -0.00000 -0.00000 -0.00000 1.99950 A46 2.07266 -0.00000 -0.00000 -0.00000 -0.00000 2.07266 A47 2.21101 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 -0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 -0.00000 0.00000 0.00000 2.11430 A50 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12335 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00001 1.92739 A55 2.14062 -0.00000 0.00000 -0.00001 -0.00001 2.14060 A56 2.21517 0.00000 -0.00000 0.00001 0.00001 2.21518 A57 1.92458 0.00000 -0.00000 0.00000 0.00000 1.92459 A58 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A59 2.24988 -0.00000 -0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 A61 2.08431 -0.00000 -0.00000 0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A66 2.00546 0.00000 -0.00000 0.00000 0.00000 2.00546 A67 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A68 2.15498 -0.00000 -0.00000 -0.00000 -0.00000 2.15498 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 -0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 -0.00000 0.00000 0.00000 2.07624 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 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-0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 -0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.343366D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735222 -1.591631 2.604997 2 9 0 -3.552937 -0.920411 1.743602 3 9 0 -6.929936 -0.948436 -1.487203 4 8 0 -0.781896 0.294381 -1.226522 5 7 0 -2.161026 1.985841 0.795402 6 7 0 1.557116 -1.052902 0.243439 7 7 0 -1.950209 2.721853 -0.316343 8 7 0 -3.767351 3.465859 0.787356 9 7 0 8.635598 0.817473 -1.739808 10 6 0 -1.499673 -0.194231 -0.122529 11 6 0 -0.867847 -1.558429 0.270548 12 6 0 -1.360700 0.809226 1.041867 13 6 0 -2.968098 -0.399486 -0.485027 14 6 0 -0.773118 -2.485113 -0.938201 15 6 0 0.485771 -1.379700 0.890911 16 6 0 -3.928625 -0.755476 0.453841 17 6 0 -3.409849 -0.237430 -1.795177 18 6 0 2.648433 -0.944563 1.073022 19 6 0 -5.262027 -0.945800 0.152897 20 6 0 -4.739071 -0.419231 -2.150578 21 6 0 -3.254217 2.433164 1.428352 22 6 0 2.387829 -1.199265 2.391993 23 6 0 -5.642925 -0.770327 -1.165487 24 6 0 3.942542 -0.573194 0.491535 25 6 0 -2.938420 3.596709 -0.272069 26 6 0 5.117093 -0.566092 1.250320 27 6 0 4.007911 -0.215394 -0.858593 28 6 0 6.324078 -0.208129 0.682063 29 6 0 5.210711 0.143377 -1.437200 30 6 0 6.377857 0.149786 -0.668821 31 6 0 7.623585 0.518372 -1.260268 32 1 0 -1.528135 -1.995589 1.020876 33 1 0 -0.314363 1.100766 1.115730 34 1 0 -1.681924 0.381186 1.986572 35 1 0 -0.089560 -2.061855 -1.669573 36 1 0 -1.750888 -2.614211 -1.399433 37 1 0 -0.400435 -3.461595 -0.634085 38 1 0 -1.004168 1.236080 -1.314624 39 1 0 -2.679885 0.031695 -2.543836 40 1 0 -5.973359 -1.216717 0.917418 41 1 0 -5.075850 -0.292701 -3.168449 42 1 0 -3.625186 1.984806 2.334818 43 1 0 3.061750 -1.176716 3.230772 44 1 0 -3.056515 4.353942 -1.028638 45 1 0 5.093244 -0.849900 2.293091 46 1 0 3.098767 -0.222680 -1.441235 47 1 0 7.227972 -0.206572 1.273742 48 1 0 5.254317 0.420073 -2.480687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712889 4.673650 0.000000 4 O 4.532023 4.239814 6.277814 0.000000 5 N 4.945826 3.358987 6.046715 2.975099 0.000000 6 N 2.557869 5.327352 8.662336 3.073586 4.833549 7 N 5.861051 4.480869 6.295999 2.843589 1.349865 8 N 7.011076 4.494412 5.887407 4.798637 2.184216 9 N 9.332581 12.795107 15.667421 9.445966 11.151658 10 C 3.793005 2.868043 5.649682 1.404545 2.456155 11 C 2.832064 3.128364 6.341191 2.383592 3.809151 12 C 3.549702 2.879232 6.364114 2.397013 1.444191 13 C 4.968303 2.362242 4.123331 2.410549 2.825004 14 C 3.953183 4.167464 6.369394 2.794422 4.992104 15 C 1.745059 4.153214 7.799623 2.982122 4.282700 16 C 5.203662 1.353450 3.579490 3.718566 3.279618 17 C 6.194918 3.606923 3.604356 2.740863 3.635051 18 C 2.534960 6.237568 9.914631 4.311617 5.638726 19 C 6.511289 2.334947 2.339199 4.848961 4.315500 20 C 7.345604 4.101552 2.349471 4.125816 4.594506 21 C 5.787841 3.381580 5.783302 4.211309 1.340071 22 C 1.711850 5.982547 10.096128 5.037041 5.778069 23 C 7.454653 3.585161 1.338514 4.976639 4.854398 24 C 3.973769 7.607262 11.057440 5.101443 6.625295 25 C 6.977968 4.984469 6.169854 4.057949 2.082963 26 C 4.699753 8.691276 12.360061 6.455481 7.725951 27 C 4.959937 8.027134 10.980391 4.830889 6.755510 28 C 6.070179 9.959399 13.450749 7.374963 8.764892 29 C 6.275318 9.383532 12.189744 5.998210 7.919702 30 C 6.752018 10.275493 13.378086 7.182896 8.855934 31 C 8.175692 11.662245 14.629012 8.408532 10.105338 32 H 2.792025 2.403781 6.047019 3.294182 4.037719 33 H 3.250930 3.868816 7.398668 2.520910 2.072711 34 H 3.180732 2.292134 6.432467 3.337898 2.055077 35 H 4.378735 4.994760 6.932798 2.495490 5.172128 36 H 4.823056 3.999376 5.441052 3.070627 5.113315 37 H 3.908725 4.695666 7.048273 3.821498 5.900649 38 H 5.136619 4.527628 6.317959 0.971577 2.520451 39 H 6.388163 4.477817 4.487768 2.325227 3.903641 40 H 6.927737 2.574649 2.601771 5.816458 4.980476 41 H 8.293881 5.180882 2.587317 4.749083 5.422184 42 H 5.645977 2.965643 5.842355 4.860554 2.124516 43 H 2.444684 6.784648 11.051931 6.066730 6.573445 44 H 7.932870 5.979176 6.582468 4.657584 3.120405 45 H 4.431682 8.663911 12.603855 6.943653 7.931515 46 H 4.881841 7.407778 10.055034 3.920841 6.127441 47 H 6.770999 10.814727 14.443667 8.405965 9.653432 48 H 7.094600 9.859474 12.301050 6.166408 8.256615 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004640 2.252488 0.000000 9 N 7.585281 10.849527 12.931885 0.000000 10 C 3.196124 2.957041 4.400740 10.313238 0.000000 11 C 2.477244 4.453848 5.823889 10.000096 1.553947 12 C 3.552275 2.418759 3.593667 10.376115 1.543391 13 C 4.629813 3.287447 4.147126 11.734617 1.526370 14 C 2.979512 5.374453 6.881646 10.003679 2.537981 15 C 1.293753 4.920792 6.448195 8.841263 2.524755 16 C 5.497825 4.074203 4.237560 12.850914 2.558712 17 C 5.430625 3.615916 4.528977 12.091679 2.539368 18 C 1.375107 6.043215 7.790745 6.845650 4.381681 19 C 6.820585 4.963869 4.700992 14.136317 3.846560 20 C 6.765709 4.583511 4.966852 13.438004 3.828486 21 C 6.058515 2.197211 1.319333 12.410295 3.519497 22 C 2.308201 6.444286 7.888250 7.757167 4.737678 23 C 7.342037 5.152914 5.027589 14.378011 4.311170 24 C 2.445798 6.799597 8.708841 5.379370 5.489845 25 C 6.488025 1.320566 1.351529 11.993177 4.057534 26 C 3.731519 7.950583 9.767513 4.820270 6.767909 27 C 2.814656 6.664882 8.758736 4.822743 5.556592 28 C 4.861066 8.834333 10.739936 3.501492 7.865027 29 C 4.195759 7.693090 9.828181 3.503688 6.846283 30 C 5.051556 8.723328 10.772281 2.586545 7.903940 31 C 6.444539 9.869340 11.942942 1.159134 9.221502 32 H 3.318409 4.921439 5.907286 10.901201 2.133794 33 H 2.983556 2.711964 4.198169 9.398732 2.148316 34 H 3.947974 3.294558 3.911819 10.978503 2.193770 35 H 2.718298 5.308211 7.079425 9.188246 2.805313 36 H 4.009938 5.448522 6.768709 10.944012 2.747707 37 H 3.225501 6.382616 7.832383 10.058974 3.485065 38 H 3.771892 2.024619 4.126186 9.658215 1.926760 39 H 5.186273 3.568067 4.906414 11.371195 2.703085 40 H 7.562349 5.763699 5.177828 14.987342 4.705404 41 H 7.497675 5.195351 5.611358 13.830305 4.698550 42 H 6.360644 3.221404 2.146711 12.972744 3.912105 43 H 3.347150 7.273280 8.611644 7.729893 5.745998 44 H 7.220646 2.096424 2.142852 12.235927 4.891898 45 H 4.092247 8.317259 9.970113 5.620737 7.052069 46 H 2.429832 5.952127 8.106511 5.641592 4.783874 47 H 5.825496 9.764376 11.602605 3.480167 8.838637 48 H 4.822843 7.866878 10.067145 3.484235 7.180157 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.514975 2.525097 0.000000 14 C 1.526038 3.888264 3.061559 0.000000 15 C 1.499692 2.867689 3.844897 2.480401 0.000000 16 C 3.169652 3.064034 1.389538 3.858323 4.479685 17 C 3.531860 3.652850 1.392084 3.569151 4.867824 18 C 3.658555 4.376060 5.854062 4.257385 2.213508 19 C 4.438240 4.369294 2.442850 4.869321 5.811206 20 C 4.705954 4.807723 2.431213 4.633196 6.121448 21 C 4.792504 2.524273 3.430275 5.995489 5.367894 22 C 3.902429 4.461877 6.132116 4.768142 2.429738 23 C 5.048235 5.069995 2.784825 5.167898 6.493153 24 C 4.915218 5.508024 6.981460 5.285549 3.572005 25 C 5.581860 3.462036 4.001976 6.490056 6.151606 26 C 6.145258 6.625463 8.271004 6.570149 4.715960 27 C 5.181864 5.786499 6.988429 5.293033 4.101443 28 C 7.329150 7.760173 9.367137 7.627588 5.958357 29 C 6.539221 7.054968 8.251924 6.554706 5.483149 30 C 7.503375 7.952772 9.363885 7.625726 6.284009 31 C 8.874735 9.279106 10.659606 8.923523 7.692765 32 H 1.090909 2.809886 2.624649 2.155846 2.109983 33 H 2.844643 1.088702 3.443180 4.157838 2.616003 34 H 2.714695 1.085758 2.893526 4.194747 3.000016 35 H 2.150171 4.148591 3.528824 1.086877 2.711534 36 H 2.164087 4.222809 2.687517 1.088777 3.431084 37 H 2.158442 4.687305 3.998952 1.088529 2.728600 38 H 3.215685 2.421233 2.687066 3.747313 3.731837 39 H 3.705770 3.898983 2.123129 3.542336 4.879641 40 H 5.157660 5.039499 3.415598 5.665215 6.461240 41 H 5.579970 5.722180 3.413910 5.319228 6.970768 42 H 4.941523 2.860351 3.750752 6.231142 5.504974 43 H 4.934609 5.319148 7.125329 5.813644 3.485946 44 H 6.436947 4.441598 4.785228 7.210740 7.007647 45 H 6.334611 6.780240 8.538503 6.894155 4.845163 46 H 4.521997 5.207444 6.144302 4.512554 3.688543 47 H 8.268990 8.651641 10.348445 8.608244 6.854200 48 H 6.997474 7.504550 8.500732 6.866537 6.111128 16 17 18 19 20 16 C 0.000000 17 C 2.365498 0.000000 18 C 6.608845 6.740133 0.000000 19 C 1.380127 2.779810 7.963794 0.000000 20 C 2.748251 1.387873 8.077301 2.420073 0.000000 21 C 3.401753 4.188965 6.810035 4.132249 4.811413 22 C 6.622007 7.215995 1.368383 7.974841 8.487409 23 C 2.358235 2.380571 8.589989 1.383478 1.382254 24 C 7.873368 7.707103 1.466547 9.218330 9.076060 25 C 4.522054 4.152436 7.324298 5.119974 4.785282 26 C 9.082691 9.060453 2.503788 10.443881 10.427447 27 C 8.062430 7.476686 2.472043 9.353521 8.844233 28 C 10.269839 10.044248 3.769025 11.621618 11.421982 29 C 9.376110 8.636389 3.748345 10.648613 9.991176 30 C 10.406894 9.859909 4.259133 11.720172 11.229669 31 C 11.747954 11.072219 5.686524 13.045299 12.430085 32 H 2.760754 3.816035 4.307099 3.974594 4.780495 33 H 4.116627 4.454905 3.600466 5.440115 5.705892 34 H 2.947699 4.203574 4.619977 4.235610 5.206037 35 H 4.577546 3.790596 4.033209 5.596551 4.954546 36 H 3.410581 2.925381 5.315523 4.185860 3.783040 37 H 4.577640 4.560696 4.306421 5.530248 5.511759 38 H 3.955529 2.861724 4.878273 5.004356 4.169937 39 H 3.341416 1.079707 6.513502 3.859446 2.144349 40 H 2.146761 3.858595 8.627490 1.078833 3.401772 41 H 3.827699 2.159744 8.836264 3.390065 1.079580 42 H 3.337558 4.694844 7.037871 4.003558 5.209502 43 H 7.533534 8.247667 2.209211 8.877607 9.507130 44 H 5.391148 4.668311 8.064587 5.860680 5.183911 45 H 9.207925 9.454715 2.733977 10.574557 10.798430 46 H 7.297906 6.518250 2.654318 8.542075 7.872325 47 H 11.200142 11.071696 4.642961 12.561959 12.449148 48 H 9.711838 8.716077 4.613210 10.926796 10.034002 21 22 23 24 25 21 C 0.000000 22 C 6.779073 0.000000 23 C 4.764062 8.793899 0.000000 24 C 7.855518 2.533937 9.729634 0.000000 25 C 2.084466 7.646406 5.213785 8.082006 0.000000 26 C 8.894159 3.025427 11.029771 1.398348 9.194448 27 C 8.061233 3.762841 9.671648 1.398262 7.945291 28 C 9.963791 4.404574 12.121826 2.416875 10.058878 29 C 9.225482 4.943083 10.895417 2.416970 8.927002 30 C 10.118735 5.206616 12.066171 2.792827 9.941413 31 C 11.367572 6.610781 13.329292 4.220238 11.045752 32 H 4.770666 4.224792 4.817982 5.677299 5.910534 33 H 3.242801 3.771052 6.090855 4.616601 3.878323 34 H 2.644679 4.384642 5.191434 5.897508 4.125510 35 H 6.310102 4.835063 5.723811 4.810857 6.487555 36 H 5.977655 5.788433 4.313072 6.336928 6.423139 37 H 6.866287 4.695710 5.916841 5.335853 7.509466 38 H 3.744282 5.583508 5.056281 5.568269 3.225030 39 H 4.677092 7.180487 3.364921 7.309987 4.235220 40 H 4.580002 8.490238 2.155677 9.945883 5.813330 41 H 5.646173 9.351304 2.135781 9.736815 5.299542 42 H 1.077184 6.804258 4.890211 8.198266 3.140978 43 H 7.494758 1.076210 9.760309 2.939975 8.429563 44 H 3.124944 8.495865 5.741636 8.693354 1.076914 45 H 9.011459 2.729672 11.279779 2.155524 9.532051 46 H 7.459789 4.019053 8.763170 2.137853 7.238944 47 H 10.810569 5.065857 13.112118 3.397103 10.964032 48 H 9.577488 5.880648 11.040683 3.397269 9.060350 26 27 28 29 30 26 C 0.000000 27 C 2.408482 0.000000 28 C 1.381255 2.781780 0.000000 29 C 2.781165 1.382111 2.419590 0.000000 30 C 2.405226 2.405413 1.398529 1.397382 0.000000 31 C 3.709665 3.711180 2.447278 2.448242 1.427412 32 H 6.801115 6.111407 8.060215 7.485276 8.364354 33 H 5.683067 4.930748 6.780131 6.161209 6.991051 34 H 6.904060 6.389452 8.132965 7.699818 8.489095 35 H 6.154049 4.566878 7.078223 5.745426 6.907991 36 H 7.641017 6.261836 8.679108 7.487962 8.616842 37 H 6.509842 5.479209 7.585272 6.717572 7.680398 38 H 6.877252 5.237908 7.731474 6.311398 7.489418 39 H 8.691711 6.901283 9.567407 7.968602 9.250530 40 H 11.114507 10.187375 12.340972 11.509887 12.527410 41 H 11.112892 9.373160 12.032953 10.440341 11.731638 42 H 9.171187 8.561713 10.321261 9.782232 10.604245 43 H 2.918816 4.306073 4.251689 5.305718 5.288005 44 H 9.808581 8.415097 10.570455 9.286701 10.334978 45 H 1.080966 3.393178 2.126555 3.862055 3.379723 46 H 3.381722 1.079846 3.861507 2.143436 3.389363 47 H 2.141404 3.862087 1.080329 3.397206 2.150171 48 H 3.861576 2.142087 3.397354 1.080429 2.149013 31 32 33 34 35 31 C 0.000000 32 H 9.761025 0.000000 33 H 8.306357 3.327109 0.000000 34 H 9.856637 2.570074 1.773805 0.000000 35 H 8.143569 3.051623 4.220263 4.676694 0.000000 36 H 9.884998 2.508029 4.710701 4.521304 1.771463 37 H 8.978705 2.481890 4.887166 4.824627 1.768658 38 H 8.657724 4.021540 2.529973 3.476793 3.440766 39 H 10.394513 4.259528 4.486761 4.652168 3.443409 40 H 13.879111 4.514129 6.118356 4.702424 6.482736 41 H 12.867581 5.747744 6.554975 6.208631 5.499057 42 H 11.899997 4.686962 3.637204 2.543450 6.701586 43 H 6.622167 5.159577 4.588951 5.145633 5.893013 44 H 11.350322 6.844925 4.764543 5.173373 7.097610 45 H 4.571778 6.839137 5.868006 6.892926 6.635736 46 H 4.588669 5.532940 4.465315 5.913504 3.687836 47 H 2.665194 8.940578 7.656430 8.957669 8.102558 48 H 2.666931 8.006124 6.663915 8.250416 5.947680 36 37 38 39 40 36 H 0.000000 37 H 1.768485 0.000000 38 H 3.922948 4.784952 0.000000 39 H 3.028781 4.587604 2.401984 0.000000 40 H 5.014983 6.205168 5.974201 4.938196 0.000000 41 H 4.424274 6.190670 4.727836 2.497204 4.284115 42 H 6.213580 6.991186 4.555080 5.339429 4.215766 43 H 6.831301 5.669613 6.558498 8.232419 9.326650 44 H 7.099107 8.263961 3.743659 4.595595 6.582352 45 H 7.974313 6.750542 7.385483 9.197532 11.157810 46 H 5.407432 4.835957 4.356385 5.888400 9.426284 47 H 9.672771 8.510438 8.749229 10.620560 13.244715 48 H 7.710310 7.103063 6.418271 7.943952 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.130042 0.000000 43 H 10.389998 7.450710 0.000000 44 H 5.499800 4.153196 9.282453 0.000000 45 H 11.556356 9.167787 2.261199 10.224110 0.000000 46 H 8.355390 8.021416 4.768564 7.681355 4.279782 47 H 13.081457 11.122907 4.704099 11.483463 2.451532 48 H 10.377544 10.221695 6.322804 9.308797 4.942442 46 47 48 46 H 0.000000 47 H 4.941830 0.000000 48 H 2.477899 4.287626 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891815 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685396338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287067517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000002 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000770 -0.000003557 -0.000001110 2 9 0.000000155 -0.000003868 -0.000000569 3 9 -0.000000199 -0.000000388 -0.000002162 4 8 -0.000001898 0.000001534 0.000001116 5 7 -0.000001981 -0.000002342 0.000003471 6 7 -0.000000633 -0.000000277 -0.000000624 7 7 -0.000000945 0.000000515 0.000003689 8 7 -0.000001820 -0.000002094 0.000005618 9 7 -0.000000633 0.000005306 0.000002152 10 6 0.000000477 -0.000000490 -0.000000018 11 6 0.000001055 -0.000001457 -0.000002380 12 6 -0.000000252 -0.000002688 0.000000498 13 6 0.000000382 -0.000000448 -0.000000063 14 6 0.000001023 0.000001764 -0.000002698 15 6 0.000001012 -0.000000772 -0.000003638 16 6 0.000001765 -0.000001332 -0.000002589 17 6 -0.000000087 0.000001709 -0.000000234 18 6 0.000001584 0.000000059 -0.000000806 19 6 -0.000001961 -0.000002425 -0.000002889 20 6 0.000000797 0.000001567 -0.000001113 21 6 -0.000000520 -0.000002107 0.000002412 22 6 -0.000000700 -0.000002842 -0.000001827 23 6 0.000001384 -0.000000674 0.000000885 24 6 -0.000000579 0.000000690 -0.000001082 25 6 -0.000000580 -0.000001893 0.000004277 26 6 -0.000000384 0.000000206 -0.000000779 27 6 0.000000011 0.000002126 0.000001980 28 6 0.000000014 0.000001635 -0.000000941 29 6 0.000000671 0.000004057 0.000000593 30 6 -0.000000469 0.000002815 0.000001766 31 6 0.000000989 0.000005332 0.000000674 32 1 0.000000692 -0.000001940 -0.000002681 33 1 -0.000000624 -0.000001643 0.000001380 34 1 -0.000000262 -0.000003296 0.000001327 35 1 0.000000744 0.000002410 -0.000002730 36 1 0.000000741 0.000001235 -0.000003972 37 1 0.000001414 0.000000558 -0.000004922 38 1 0.000000506 0.000001687 0.000001832 39 1 0.000000225 0.000002510 -0.000000279 40 1 0.000000750 -0.000003492 -0.000001903 41 1 0.000000342 0.000002635 -0.000000351 42 1 -0.000000922 -0.000005449 0.000002674 43 1 0.000000036 -0.000003533 -0.000001279 44 1 -0.000001940 0.000000594 0.000006399 45 1 0.000000125 -0.000001379 -0.000000565 46 1 -0.000000270 0.000003179 -0.000000141 47 1 -0.000000087 0.000000856 0.000000236 48 1 0.000000085 0.000005409 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006399 RMS 0.000002077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001430 RMS 0.000000364 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= -3.44D-10 DEPred=-3.34D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.21D-04 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00155 0.00280 0.00362 0.00479 0.00581 Eigenvalues --- 0.00829 0.00945 0.01355 0.01377 0.01594 Eigenvalues --- 0.01789 0.01847 0.01912 0.02103 0.02117 Eigenvalues --- 0.02179 0.02187 0.02205 0.02217 0.02224 Eigenvalues --- 0.02226 0.02241 0.02255 0.02260 0.02285 Eigenvalues --- 0.02291 0.02297 0.02315 0.02319 0.02333 Eigenvalues --- 0.02426 0.02513 0.02558 0.03123 0.03967 Eigenvalues --- 0.04613 0.04962 0.05171 0.05593 0.05684 Eigenvalues --- 0.05759 0.05843 0.05901 0.06078 0.06705 Eigenvalues --- 0.07581 0.07917 0.08238 0.09327 0.12816 Eigenvalues --- 0.15004 0.15607 0.15958 0.15988 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16025 0.16072 0.16205 0.16770 0.17036 Eigenvalues --- 0.17773 0.19108 0.20009 0.21644 0.22092 Eigenvalues --- 0.22525 0.22958 0.23457 0.23946 0.24146 Eigenvalues --- 0.24403 0.24723 0.24945 0.24983 0.25061 Eigenvalues --- 0.25132 0.25515 0.25774 0.25938 0.27174 Eigenvalues --- 0.28089 0.28684 0.29611 0.30338 0.30989 Eigenvalues --- 0.32636 0.33316 0.33843 0.34255 0.34962 Eigenvalues --- 0.34970 0.35016 0.35177 0.35283 0.35837 Eigenvalues --- 0.35909 0.35934 0.35985 0.36027 0.36066 Eigenvalues --- 0.36153 0.36226 0.36389 0.36502 0.36516 Eigenvalues --- 0.36644 0.41340 0.42147 0.42828 0.42902 Eigenvalues --- 0.43437 0.43703 0.44946 0.46090 0.46629 Eigenvalues --- 0.47020 0.47308 0.48027 0.48165 0.48382 Eigenvalues --- 0.48913 0.49294 0.50268 0.50485 0.52967 Eigenvalues --- 0.53654 0.54165 0.55736 0.57277 0.60875 Eigenvalues --- 0.63650 0.66402 1.28956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.16907780D-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= 1.55228758D-03 Quartic linear search produced a step of 0.05619. Iteration 1 RMS(Cart)= 0.00007091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29768 0.00000 0.00000 0.00001 0.00001 3.29769 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52942 0.00000 -0.00000 -0.00000 -0.00000 2.52942 R5 2.65421 -0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55087 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93653 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 -0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62585 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60806 0.00000 0.00000 0.00000 0.00000 2.60806 R30 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 -0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 -0.00000 -0.00000 1.55874 A2 1.86664 0.00000 0.00000 0.00001 0.00001 1.86664 A3 2.09236 0.00000 -0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26977 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A13 1.91047 0.00000 -0.00000 0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 -0.00000 -0.00000 1.93690 A16 1.94658 0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A18 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92196 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90288 0.00000 -0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 -0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92271 0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 -0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 -0.00000 -0.00000 -0.00000 2.07512 A40 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 -0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 A44 2.09739 -0.00000 0.00000 0.00000 0.00000 2.09739 A45 1.99950 -0.00000 -0.00000 -0.00000 -0.00000 1.99950 A46 2.07266 -0.00000 -0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 -0.00000 -0.00000 -0.00000 2.04463 A49 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 -0.00000 -0.00001 -0.00001 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 -0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 A61 2.08431 -0.00000 -0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 -0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A68 2.15498 -0.00000 -0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 -0.00000 0.00000 0.00000 2.10837 A70 2.09855 -0.00000 -0.00000 0.00000 0.00000 2.09855 A71 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 -0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 -0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 0.00000 -0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.09000 -0.00000 -0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 -0.00000 0.00000 0.00000 2.09425 A83 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 -0.00000 -0.00001 -0.00001 3.14083 A85 3.14168 0.00000 -0.00000 0.00000 0.00000 3.14168 D1 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 -0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87143 0.00000 0.00000 0.00003 0.00003 -2.87141 D6 -0.79465 0.00000 0.00000 0.00003 0.00003 -0.79461 D7 1.32966 0.00000 0.00000 0.00003 0.00003 1.32968 D8 3.02546 -0.00000 -0.00000 -0.00001 -0.00001 3.02545 D9 0.01570 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0.00000 0.00000 0.00001 0.00001 -3.12831 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 0.00000 -0.00000 0.00000 0.00000 3.13920 D30 -0.90734 0.00000 0.00000 -0.00000 -0.00000 -0.90735 D31 1.24259 0.00000 -0.00000 -0.00001 -0.00001 1.24259 D32 -2.99007 0.00000 -0.00000 -0.00001 -0.00001 -2.99008 D33 -2.96868 -0.00000 -0.00000 -0.00001 -0.00001 -2.96869 D34 -0.81875 -0.00000 -0.00000 -0.00001 -0.00001 -0.81876 D35 1.23177 -0.00000 -0.00000 -0.00001 -0.00001 1.23176 D36 1.18740 0.00000 0.00000 -0.00000 -0.00000 1.18740 D37 -2.94585 0.00000 -0.00000 -0.00001 -0.00001 -2.94585 D38 -0.89532 -0.00000 -0.00000 -0.00001 -0.00001 -0.89533 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89684 -0.00000 0.00000 0.00000 0.00000 -2.89684 D42 -2.94914 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25175 0.00000 0.00000 0.00001 0.00001 1.25176 D44 -0.85137 -0.00000 0.00000 0.00001 0.00001 -0.85137 D45 -0.83476 0.00000 -0.00000 0.00000 0.00000 -0.83476 D46 -2.91706 0.00000 -0.00000 0.00001 0.00001 -2.91705 D47 1.26300 0.00000 -0.00000 0.00001 0.00001 1.26301 D48 -3.03352 0.00000 -0.00000 -0.00001 -0.00001 -3.03353 D49 0.11023 0.00000 -0.00000 -0.00002 -0.00002 0.11021 D50 1.19111 0.00000 -0.00000 -0.00001 -0.00002 1.19109 D51 -1.94833 0.00000 -0.00000 -0.00002 -0.00002 -1.94835 D52 -0.92963 -0.00000 -0.00000 -0.00002 -0.00002 -0.92965 D53 2.21411 -0.00000 0.00000 -0.00002 -0.00002 2.21409 D54 1.12847 -0.00000 0.00000 0.00000 0.00000 1.12848 D55 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96993 D56 -3.06613 -0.00000 0.00000 0.00000 0.00000 -3.06613 D57 -1.03556 -0.00000 0.00000 0.00000 0.00000 -1.03556 D58 -3.13397 0.00000 0.00000 0.00000 0.00000 -3.13397 D59 1.05302 -0.00000 0.00000 0.00000 0.00000 1.05302 D60 -3.10980 -0.00000 0.00000 0.00000 0.00000 -3.10980 D61 1.07497 0.00000 0.00000 0.00000 0.00000 1.07497 D62 -1.02122 -0.00000 0.00000 -0.00000 0.00000 -1.02122 D63 1.85420 -0.00000 0.00000 -0.00002 -0.00002 1.85418 D64 -1.27728 0.00000 0.00000 -0.00002 -0.00002 -1.27730 D65 -2.27057 -0.00000 0.00000 -0.00002 -0.00002 -2.27059 D66 0.88113 -0.00000 0.00000 -0.00002 -0.00002 0.88111 D67 -0.17736 -0.00000 0.00000 -0.00002 -0.00002 -0.17737 D68 2.97434 -0.00000 0.00000 -0.00002 -0.00001 2.97433 D69 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D70 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D71 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D72 -0.00323 0.00000 -0.00000 0.00000 0.00000 -0.00322 D73 3.14070 0.00000 -0.00000 0.00000 0.00000 3.14070 D74 0.00606 0.00000 -0.00000 0.00001 0.00001 0.00607 D75 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D76 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D77 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D79 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D80 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D81 0.00118 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00001 -0.00001 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00002 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00001 -0.00001 0.00374 D104 -3.12927 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 -0.00000 0.00001 0.00001 3.13853 D106 -0.00083 0.00000 -0.00000 0.00001 0.00001 -0.00082 D107 -0.00283 0.00000 -0.00000 0.00001 0.00001 -0.00282 D108 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 -0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13087 0.00000 -0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 -0.00000 0.00001 0.00001 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13723 0.00000 -0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 -0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.378423D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591617 2.604996 2 9 0 -3.552930 -0.920472 1.743588 3 9 0 -6.929923 -0.948425 -1.487225 4 8 0 -0.781895 0.294422 -1.226495 5 7 0 -2.161058 1.985835 0.795437 6 7 0 1.557124 -1.052892 0.243437 7 7 0 -1.950227 2.721870 -0.316291 8 7 0 -3.767421 3.465815 0.787366 9 7 0 8.635625 0.817386 -1.739837 10 6 0 -1.499673 -0.194213 -0.122515 11 6 0 -0.867838 -1.558415 0.270543 12 6 0 -1.360718 0.809228 1.041895 13 6 0 -2.968093 -0.399472 -0.485023 14 6 0 -0.773104 -2.485079 -0.938220 15 6 0 0.485778 -1.379688 0.890906 16 6 0 -3.928618 -0.755501 0.453830 17 6 0 -3.409844 -0.237374 -1.795168 18 6 0 2.648441 -0.944550 1.073021 19 6 0 -5.262019 -0.945829 0.152879 20 6 0 -4.739062 -0.419176 -2.150577 21 6 0 -3.254282 2.433121 1.428358 22 6 0 2.387833 -1.199253 2.391991 23 6 0 -5.642916 -0.770316 -1.165499 24 6 0 3.942551 -0.573193 0.491532 25 6 0 -2.938460 3.596701 -0.272033 26 6 0 5.117086 -0.565983 1.250341 27 6 0 4.007940 -0.215517 -0.858627 28 6 0 6.324074 -0.208042 0.682075 29 6 0 5.210743 0.143231 -1.437244 30 6 0 6.377873 0.149745 -0.668841 31 6 0 7.623605 0.518306 -1.260297 32 1 0 -1.528125 -1.995587 1.020865 33 1 0 -0.314386 1.100783 1.115766 34 1 0 -1.681940 0.381175 1.986596 35 1 0 -0.089546 -2.061806 -1.669583 36 1 0 -1.750871 -2.614174 -1.399458 37 1 0 -0.400417 -3.461564 -0.634119 38 1 0 -1.004151 1.236127 -1.314570 39 1 0 -2.679881 0.031781 -2.543818 40 1 0 -5.973348 -1.216778 0.917391 41 1 0 -5.075841 -0.292615 -3.168444 42 1 0 -3.625267 1.984730 2.334802 43 1 0 3.061754 -1.176717 3.230771 44 1 0 -3.056552 4.353946 -1.028591 45 1 0 5.093223 -0.849683 2.293141 46 1 0 3.098810 -0.222882 -1.441288 47 1 0 7.227954 -0.206401 1.273774 48 1 0 5.254364 0.419828 -2.480756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425014 0.000000 3 F 8.712893 4.673651 0.000000 4 O 4.532012 4.239810 6.277810 0.000000 5 N 4.945820 3.359005 6.046693 2.975092 0.000000 6 N 2.557870 5.327348 8.662337 3.073592 4.833575 7 N 5.861037 4.480894 6.295993 2.843584 1.349865 8 N 7.011079 4.494428 5.887334 4.798617 2.184218 9 N 9.332586 12.795127 15.667425 9.445988 11.151738 10 C 3.792998 2.868040 5.649681 1.404543 2.456151 11 C 2.832066 3.128346 6.341192 2.383593 3.809152 12 C 3.549695 2.879241 6.364105 2.397010 1.444191 13 C 4.968300 2.362240 4.123331 2.410545 2.824990 14 C 3.953191 4.167436 6.369391 2.794425 4.992100 15 C 1.745063 4.153205 7.799624 2.982119 4.282710 16 C 5.203658 1.353451 3.579490 3.718561 3.279617 17 C 6.194920 3.606922 3.604356 2.740859 3.635019 18 C 2.534962 6.237567 9.914633 4.311617 5.638750 19 C 6.511289 2.334948 2.339199 4.848959 4.315494 20 C 7.345607 4.101551 2.349470 4.125811 4.594472 21 C 5.787847 3.381590 5.783236 4.211291 1.340072 22 C 1.711849 5.982542 10.096129 5.037032 5.778078 23 C 7.454655 3.585160 1.338513 4.976637 4.854376 24 C 3.973770 7.607265 11.057440 5.101448 6.625333 25 C 6.977960 4.984491 6.169817 4.057932 2.082963 26 C 4.699756 8.691268 12.360055 6.455463 7.725937 27 C 4.959938 8.027157 10.980399 4.830931 6.755622 28 C 6.070183 9.959396 13.450742 7.374951 8.764897 29 C 6.275321 9.383556 12.189750 5.998249 7.919818 30 C 6.752023 10.275506 13.378085 7.182910 8.855997 31 C 8.175697 11.662261 14.629012 8.408550 10.105410 32 H 2.792029 2.403754 6.047023 3.294181 4.037715 33 H 3.250925 3.868824 7.398658 2.520906 2.072709 34 H 3.180727 2.292148 6.432464 3.337897 2.055079 35 H 4.378739 4.994738 6.932795 2.495494 5.172126 36 H 4.823066 3.999347 5.441048 3.070629 5.113306 37 H 3.908741 4.695634 7.048270 3.821501 5.900648 38 H 5.136592 4.527640 6.317979 0.971577 2.520441 39 H 6.388167 4.477817 4.487767 2.325225 3.903605 40 H 6.927733 2.574650 2.601774 5.816455 4.980477 41 H 8.293885 5.180880 2.587317 4.749079 5.422144 42 H 5.645987 2.965630 5.842263 4.860529 2.124513 43 H 2.444680 6.784646 11.051933 6.066721 6.573458 44 H 7.932860 5.979201 6.582438 4.657570 3.120406 45 H 4.431687 8.663890 12.603847 6.943618 7.931449 46 H 4.881842 7.407814 10.055049 3.920920 6.127608 47 H 6.771003 10.814716 14.443656 8.405942 9.653406 48 H 7.094603 9.859509 12.301060 6.166468 8.256773 6 7 8 9 10 6 N 0.000000 7 N 5.183014 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585282 10.849599 12.931994 0.000000 10 C 3.196131 2.957040 4.400724 10.313259 0.000000 11 C 2.477242 4.453850 5.823880 10.000094 1.553949 12 C 3.552299 2.418758 3.593669 10.376173 1.543390 13 C 4.629816 3.287445 4.147088 11.734631 1.526368 14 C 2.979502 5.374452 6.881622 10.003651 2.537981 15 C 1.293751 4.920795 6.448203 8.841264 2.524755 16 C 5.497824 4.074215 4.237539 12.850928 2.558709 17 C 5.430631 3.615893 4.528902 12.091687 2.539367 18 C 1.375108 6.043226 7.790777 6.845652 4.381685 19 C 6.820584 4.963880 4.700958 14.136329 3.846559 20 C 6.765712 4.583489 4.966764 13.438008 3.828484 21 C 6.058544 2.197211 1.319332 12.410396 3.519481 22 C 2.308199 6.444281 7.888271 7.757174 4.737673 23 C 7.342038 5.152909 5.027521 14.378018 4.311169 24 C 2.445798 6.799622 8.708890 5.379373 5.489852 25 C 6.488043 1.320565 1.351530 11.993268 4.057523 26 C 3.731524 7.950549 9.767507 4.820269 6.767898 27 C 2.814648 6.664993 8.758866 4.822746 5.556628 28 C 4.861069 8.834318 10.739952 3.501489 7.865022 29 C 4.195752 7.693206 9.828320 3.503692 6.846317 30 C 5.051555 8.723381 10.772365 2.586546 7.903955 31 C 6.444539 9.869403 11.943040 1.159134 9.221520 32 H 3.318408 4.921438 5.907273 10.901198 2.133794 33 H 2.983593 2.711952 4.198174 9.398802 2.148315 34 H 3.947997 3.294559 3.911827 10.978557 2.193773 35 H 2.718285 5.308210 7.079404 9.188214 2.805313 36 H 4.009930 5.448519 6.768673 10.943983 2.747707 37 H 3.225488 6.382616 7.832364 10.058931 3.485066 38 H 3.771886 2.024612 4.126173 9.658234 1.926761 39 H 5.186281 3.568032 4.906335 11.371202 2.703086 40 H 7.562346 5.763715 5.177808 14.987353 4.705402 41 H 7.497678 5.195321 5.611256 13.830304 4.698547 42 H 6.360671 3.221402 2.146713 12.972850 3.912077 43 H 3.347149 7.273278 8.611675 7.729905 5.745994 44 H 7.220662 2.096425 2.142851 12.236018 4.891891 45 H 4.092258 8.317170 9.970050 5.620733 7.052043 46 H 2.429818 5.952307 8.106695 5.641596 4.783934 47 H 5.825500 9.764327 11.602587 3.480162 8.838622 48 H 4.822833 7.867048 10.067336 3.484241 7.180206 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514975 2.525091 0.000000 14 C 1.526037 3.888266 3.061556 0.000000 15 C 1.499691 2.867700 3.844896 2.480399 0.000000 16 C 3.169643 3.064034 1.389536 3.858305 4.479681 17 C 3.531869 3.652837 1.392085 3.569165 4.867828 18 C 3.658555 4.376079 5.854064 4.257381 2.213509 19 C 4.438235 4.369293 2.442851 4.869307 5.811204 20 C 4.705960 4.807708 2.431212 4.633206 6.121451 21 C 4.792495 2.524275 3.430235 5.995468 5.367906 22 C 3.902427 4.461882 6.132112 4.768142 2.429738 23 C 5.048236 5.069987 2.784826 5.167896 6.493153 24 C 4.915216 5.508054 6.981464 5.285537 3.572004 25 C 5.581853 3.462034 4.001954 6.490041 6.151608 26 C 6.145262 6.625451 8.270993 6.570165 4.715964 27 C 5.181855 5.786587 6.988452 5.292979 4.101437 28 C 7.329152 7.760177 9.367130 7.627593 5.958361 29 C 6.539212 7.055054 8.251946 6.554652 5.483143 30 C 7.503372 7.952819 9.363893 7.625702 6.284008 31 C 8.874731 9.279159 10.659617 8.923496 7.692765 32 H 1.090909 2.809885 2.624650 2.155847 2.109983 33 H 2.844653 1.088702 3.443174 4.157847 2.616020 34 H 2.714702 1.085759 2.893526 4.194752 3.000029 35 H 2.150169 4.148594 3.528820 1.086877 2.711529 36 H 2.164088 4.222808 2.687513 1.088777 3.431082 37 H 2.158442 4.687310 3.998950 1.088529 2.728599 38 H 3.215685 2.421221 2.687080 3.747319 3.731823 39 H 3.705786 3.898968 2.123131 3.542362 4.879649 40 H 5.157650 5.039499 3.415598 5.665193 6.461234 41 H 5.579979 5.722163 3.413909 5.319243 6.970772 42 H 4.941503 2.860349 3.750694 6.231108 5.504983 43 H 4.934606 5.319155 7.125327 5.813642 3.485945 44 H 6.436943 4.441597 4.785214 7.210726 7.007648 45 H 6.334624 6.780189 8.538483 6.894201 4.845174 46 H 4.521981 5.207575 6.144342 4.512464 3.688532 47 H 8.268994 8.651622 10.348430 8.608264 6.854205 48 H 6.997461 7.504666 8.500765 6.866460 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608846 6.740135 0.000000 19 C 1.380128 2.779811 7.963796 0.000000 20 C 2.748249 1.387872 8.077302 2.420073 0.000000 21 C 3.401727 4.188898 6.810071 4.132210 4.811335 22 C 6.622004 7.215994 1.368383 7.974840 8.487407 23 C 2.358234 2.380572 8.589991 1.383477 1.382255 24 C 7.873370 7.707106 1.466546 9.218332 9.076060 25 C 4.522052 4.152382 7.324316 5.119967 4.785223 26 C 9.082682 9.060444 2.503790 10.443875 10.427438 27 C 8.062449 7.476705 2.472042 9.353536 8.844245 28 C 10.269834 10.044239 3.769026 11.621614 11.421973 29 C 9.376130 8.636405 3.748345 10.648628 9.991185 30 C 10.406902 9.859912 4.259134 11.720178 11.229669 31 C 11.747965 11.072224 5.686526 13.045308 12.430085 32 H 2.760744 3.816048 4.307100 3.974588 4.780505 33 H 4.116627 4.454892 3.600495 5.440114 5.705877 34 H 2.947705 4.203569 4.619996 4.235614 5.206031 35 H 4.577531 3.790607 4.033201 5.596539 4.954553 36 H 3.410561 2.925398 5.315519 4.185843 3.783052 37 H 4.577621 4.560711 4.306417 5.530231 5.511771 38 H 3.955544 2.861737 4.878255 5.004376 4.169952 39 H 3.341415 1.079707 6.513506 3.859447 2.144349 40 H 2.146761 3.858595 8.627489 1.078833 3.401772 41 H 3.827696 2.159742 8.836265 3.390064 1.079580 42 H 3.337505 4.694764 7.037911 4.003488 5.209407 43 H 7.533533 8.247667 2.209211 8.877608 9.507129 44 H 5.391152 4.668263 8.064601 5.860680 5.183858 45 H 9.207907 9.454699 2.733981 10.574545 10.798417 46 H 7.297938 6.518283 2.654315 8.542100 7.872348 47 H 11.200130 11.071680 4.642962 12.561949 12.449134 48 H 9.711867 8.716103 4.613208 10.926818 10.034018 21 22 23 24 25 21 C 0.000000 22 C 6.779099 0.000000 23 C 4.763998 8.793899 0.000000 24 C 7.855570 2.533939 9.729635 0.000000 25 C 2.084464 7.646411 5.213751 8.082040 0.000000 26 C 8.894162 3.025429 11.029764 1.398348 9.194421 27 C 8.061356 3.762845 9.671660 1.398261 7.945412 28 C 9.963814 4.404578 12.121820 2.416876 10.058873 29 C 9.225612 4.943089 10.895427 2.416971 8.927132 30 C 10.118817 5.206622 12.066174 2.792829 9.941480 31 C 11.367665 6.610789 13.329296 4.220241 11.045832 32 H 4.770652 4.224792 4.817985 5.677297 5.910526 33 H 3.242811 3.771062 6.090847 4.616642 3.878318 34 H 2.644688 4.384649 5.191432 5.897536 4.125513 35 H 6.310084 4.835058 5.723808 4.810841 6.487539 36 H 5.977623 5.788433 4.313069 6.336916 6.423116 37 H 6.866271 4.695715 5.916839 5.335837 7.509453 38 H 3.744267 5.583478 5.056301 5.568259 3.225018 39 H 4.677024 7.180486 3.364922 7.309989 4.235154 40 H 4.579975 8.490235 2.155677 9.945884 5.813334 41 H 5.646087 9.351303 2.135781 9.736814 5.299469 42 H 1.077184 6.804292 4.890121 8.198323 3.140978 43 H 7.494793 1.076210 9.760309 2.939979 8.429574 44 H 3.124942 8.495865 5.741610 8.693384 1.076914 45 H 9.011409 2.729671 11.279768 2.155525 9.531966 46 H 7.459959 4.019057 8.763191 2.137852 7.239129 47 H 10.810561 5.065860 13.112107 3.397103 10.963990 48 H 9.577660 5.880654 11.040700 3.397269 9.060537 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419589 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709666 3.711181 2.447278 2.448243 1.427412 32 H 6.801122 6.111396 8.060219 7.485265 8.364351 33 H 5.683055 4.930860 6.780137 6.161317 6.991111 34 H 6.904052 6.389528 8.132970 7.699895 8.489140 35 H 6.154060 4.566818 7.078224 5.745366 6.907962 36 H 7.641031 6.261786 8.679112 7.487910 8.616817 37 H 6.509871 5.479128 7.585285 6.717491 7.680363 38 H 6.877203 5.237959 7.731436 6.311449 7.489424 39 H 8.691700 6.901303 9.567398 7.968618 9.250533 40 H 11.114500 10.187388 12.340968 11.509901 12.527416 41 H 11.112882 9.373168 12.032942 10.440346 11.731635 42 H 9.171201 8.561830 10.321296 9.782358 10.604332 43 H 2.918816 4.306082 4.251696 5.305731 5.288017 44 H 9.808547 8.415221 10.570443 9.286834 10.335043 45 H 1.080966 3.393176 2.126554 3.862054 3.379722 46 H 3.381720 1.079846 3.861505 2.143436 3.389363 47 H 2.141404 3.862085 1.080329 3.397205 2.150170 48 H 3.861574 2.142088 3.397352 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306423 3.327112 0.000000 34 H 9.856687 2.570076 1.773805 0.000000 35 H 8.143537 3.051624 4.220272 4.676699 0.000000 36 H 9.884969 2.508033 4.710705 4.521308 1.771463 37 H 8.978664 2.481892 4.887179 4.824634 1.768657 38 H 8.657736 4.021540 2.529946 3.476785 3.440771 39 H 10.394516 4.259546 4.486746 4.652162 3.443433 40 H 13.879120 4.514117 6.118357 4.702428 6.482718 41 H 12.867577 5.747757 6.554957 6.208623 5.499070 42 H 11.900095 4.686935 3.637216 2.543454 6.701558 43 H 6.622181 5.159576 4.588962 5.145641 5.893007 44 H 11.350400 6.844920 4.764536 5.173376 7.097597 45 H 4.571777 6.839155 5.867944 6.892881 6.635775 46 H 4.588670 5.532921 4.465481 5.913615 3.687733 47 H 2.665193 8.940586 7.656408 8.957654 8.102572 48 H 2.666931 8.006107 6.664056 8.250517 5.947595 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922960 4.784957 0.000000 39 H 3.028811 4.587632 2.401993 0.000000 40 H 5.014958 6.205143 5.974220 4.938197 0.000000 41 H 4.424293 6.190689 4.727849 2.497202 4.284115 42 H 6.213531 6.991156 4.555060 5.339354 4.215707 43 H 6.831300 5.669615 6.558469 8.232418 9.326649 44 H 7.099087 8.263950 3.743652 4.595531 6.582363 45 H 7.974355 6.750619 7.385402 9.197516 11.157797 46 H 5.407350 4.835822 4.356495 5.888437 9.426305 47 H 9.672789 8.510475 8.749169 10.620543 13.244706 48 H 7.710233 7.102945 6.418360 7.943979 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129941 0.000000 43 H 10.389997 7.450755 0.000000 44 H 5.499730 4.153195 9.282460 0.000000 45 H 11.556345 9.167754 2.261187 10.224016 0.000000 46 H 8.355408 8.021572 4.768575 7.681546 4.279781 47 H 13.081441 11.122915 4.704102 11.483410 2.451529 48 H 10.377554 10.221857 6.322819 9.308995 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690207526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291878118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000000 -0.000007 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2587 2162. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 5 cycles NFock= 5 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 0.000000239 -0.000003475 -0.000002291 2 9 -0.000000186 -0.000003626 -0.000001044 3 9 -0.000000406 -0.000000508 -0.000002076 4 8 -0.000000331 0.000001532 0.000000141 5 7 -0.000001991 -0.000001747 0.000002807 6 7 0.000000249 0.000000158 -0.000000760 7 7 -0.000000808 0.000000575 0.000003852 8 7 -0.000001292 -0.000002569 0.000004492 9 7 -0.000000703 0.000005372 0.000001916 10 6 0.000000151 -0.000001504 0.000000385 11 6 0.000000512 -0.000000400 -0.000002433 12 6 -0.000000415 -0.000002335 0.000001589 13 6 -0.000000107 -0.000000524 -0.000001288 14 6 0.000000836 0.000001297 -0.000003139 15 6 0.000000686 -0.000000943 -0.000002039 16 6 0.000000732 -0.000002050 -0.000001416 17 6 0.000000575 0.000001534 0.000000120 18 6 0.000000495 -0.000000530 -0.000000913 19 6 -0.000000825 -0.000002239 -0.000002005 20 6 -0.000000006 0.000001176 -0.000000914 21 6 0.000000098 -0.000003407 0.000003690 22 6 0.000000111 -0.000002692 -0.000001316 23 6 0.000001736 -0.000000210 -0.000000389 24 6 -0.000000028 0.000000633 -0.000000806 25 6 -0.000001254 -0.000000911 0.000004976 26 6 0.000000295 0.000000271 -0.000000676 27 6 -0.000000006 0.000002638 0.000000460 28 6 -0.000000432 0.000001306 -0.000000185 29 6 0.000000506 0.000003914 0.000001157 30 6 -0.000000226 0.000003116 0.000000741 31 6 0.000000486 0.000005068 0.000001449 32 1 0.000000877 -0.000002242 -0.000002752 33 1 -0.000000498 -0.000001595 0.000001605 34 1 -0.000000347 -0.000003228 0.000000614 35 1 0.000000758 0.000002427 -0.000002803 36 1 0.000000893 0.000001301 -0.000003762 37 1 0.000001336 0.000000728 -0.000004927 38 1 -0.000000015 0.000001598 0.000001737 39 1 0.000000142 0.000002580 -0.000000078 40 1 0.000000645 -0.000003525 -0.000001880 41 1 0.000000159 0.000002706 -0.000000524 42 1 -0.000001184 -0.000004838 0.000002858 43 1 0.000000181 -0.000003337 -0.000001369 44 1 -0.000001707 0.000000429 0.000006228 45 1 0.000000102 -0.000001457 -0.000000490 46 1 0.000000063 0.000003227 -0.000000006 47 1 -0.000000025 0.000000810 0.000000366 48 1 -0.000000071 0.000005497 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000002004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000893 RMS 0.000000203 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.14D-10 DEPred=-1.38D-10 R= 8.25D-01 Trust test= 8.25D-01 RLast= 2.35D-04 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00202 0.00267 0.00378 0.00441 0.00572 Eigenvalues --- 0.00824 0.00964 0.01283 0.01373 0.01595 Eigenvalues --- 0.01741 0.01848 0.01914 0.02102 0.02118 Eigenvalues --- 0.02179 0.02187 0.02202 0.02217 0.02225 Eigenvalues --- 0.02227 0.02238 0.02254 0.02261 0.02285 Eigenvalues --- 0.02295 0.02301 0.02315 0.02319 0.02333 Eigenvalues --- 0.02434 0.02492 0.02545 0.03160 0.03959 Eigenvalues --- 0.04656 0.04977 0.05132 0.05593 0.05681 Eigenvalues --- 0.05762 0.05858 0.05979 0.06174 0.06734 Eigenvalues --- 0.07546 0.08090 0.08315 0.09287 0.12801 Eigenvalues --- 0.14808 0.15464 0.15965 0.15991 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16046 0.16073 0.16269 0.16638 0.17068 Eigenvalues --- 0.17933 0.19097 0.19889 0.21890 0.22054 Eigenvalues --- 0.22555 0.22897 0.23303 0.23984 0.24092 Eigenvalues --- 0.24353 0.24745 0.24937 0.24957 0.25064 Eigenvalues --- 0.25131 0.25574 0.25809 0.26034 0.27206 Eigenvalues --- 0.28076 0.28413 0.29635 0.30313 0.31497 Eigenvalues --- 0.32630 0.33453 0.33874 0.34414 0.34970 Eigenvalues --- 0.34973 0.35018 0.35138 0.35279 0.35879 Eigenvalues --- 0.35923 0.35932 0.35988 0.36028 0.36067 Eigenvalues --- 0.36145 0.36163 0.36379 0.36495 0.36536 Eigenvalues --- 0.36857 0.41359 0.42166 0.42799 0.42897 Eigenvalues --- 0.43637 0.44033 0.44825 0.46017 0.46266 Eigenvalues --- 0.47019 0.47252 0.47767 0.48069 0.48388 Eigenvalues --- 0.48930 0.49155 0.49590 0.50484 0.53066 Eigenvalues --- 0.53650 0.54182 0.55628 0.57228 0.60939 Eigenvalues --- 0.63492 0.66268 1.28980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.40804822D-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= 2.01730387D-03 Quartic linear search produced a step of -0.11343. Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.52942 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 -0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R29 2.60806 0.00000 -0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 -0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86664 0.00000 -0.00000 0.00000 0.00000 1.86664 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26977 -0.00000 -0.00000 -0.00000 -0.00000 2.26977 A6 1.95538 0.00000 -0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92196 0.00000 0.00000 0.00000 0.00000 1.92196 A19 1.91668 -0.00000 -0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 -0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 -0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 -0.00000 -0.00000 0.00000 0.00000 1.95356 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 -0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 -0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 -0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 -0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 A44 2.09739 -0.00000 -0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 -0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 -0.00000 0.00000 0.00000 2.21519 A57 1.92459 -0.00000 -0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 0.00000 2.10871 A59 2.24988 -0.00000 -0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 -0.00000 0.00000 0.00000 2.06791 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 -0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 -0.00000 0.00000 0.00000 2.00546 A67 2.12273 0.00000 -0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 -0.00000 0.00000 0.00000 2.10837 A70 2.09855 -0.00000 -0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 -0.00000 0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 0.00000 2.10431 A75 2.09130 0.00000 -0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 -0.00000 0.00000 0.00000 2.09425 A83 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 A85 3.14168 0.00000 -0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12708 -0.00000 -0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D4 3.13504 -0.00000 -0.00000 -0.00000 -0.00001 3.13504 D5 -2.87141 0.00000 -0.00000 0.00001 0.00001 -2.87140 D6 -0.79461 0.00000 -0.00000 0.00001 0.00001 -0.79460 D7 1.32968 0.00000 -0.00000 0.00001 0.00001 1.32969 D8 3.02545 -0.00000 0.00000 -0.00000 0.00000 3.02545 D9 0.01570 -0.00000 -0.00000 -0.00000 -0.00000 0.01570 D10 -1.01597 -0.00000 0.00000 -0.00002 -0.00001 -1.01598 D11 1.05726 -0.00000 0.00000 -0.00002 -0.00002 1.05724 D12 3.12681 -0.00000 0.00000 -0.00002 -0.00002 3.12679 D13 1.96306 -0.00000 0.00000 -0.00001 -0.00001 1.96305 D14 -2.24690 0.00000 0.00000 -0.00002 -0.00001 -2.24691 D15 -0.17735 -0.00000 0.00000 -0.00002 -0.00001 -0.17736 D16 -0.02224 0.00000 0.00000 0.00000 0.00000 -0.02224 D17 3.12376 -0.00000 0.00000 -0.00001 -0.00001 3.12375 D18 -3.01438 0.00000 -0.00000 0.00000 -0.00000 -3.01438 D19 0.13162 -0.00000 -0.00000 -0.00001 -0.00001 0.13161 D20 -0.00413 0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D24 -0.00461 0.00000 -0.00000 0.00000 0.00000 -0.00461 D25 3.13135 0.00000 0.00000 -0.00000 0.00000 3.13135 D26 0.01792 -0.00000 -0.00000 -0.00000 -0.00000 0.01792 D27 -3.12831 0.00000 -0.00000 0.00001 0.00001 -3.12830 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 0.00000 -0.00000 0.00000 0.00000 3.13920 D30 -0.90735 0.00000 0.00000 0.00000 0.00000 -0.90734 D31 1.24259 0.00000 0.00000 0.00000 0.00000 1.24259 D32 -2.99008 0.00000 0.00000 0.00000 0.00000 -2.99008 D33 -2.96869 -0.00000 0.00000 0.00000 0.00000 -2.96869 D34 -0.81876 0.00000 0.00000 0.00000 0.00000 -0.81875 D35 1.23176 -0.00000 0.00000 0.00000 0.00000 1.23177 D36 1.18740 -0.00000 0.00000 0.00000 0.00000 1.18740 D37 -2.94585 0.00000 0.00000 0.00000 0.00000 -2.94585 D38 -0.89533 -0.00000 0.00000 0.00000 0.00000 -0.89533 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 -0.00000 0.00000 0.00000 -0.79371 D41 -2.89684 0.00000 -0.00000 0.00000 0.00000 -2.89684 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94914 D43 1.25176 -0.00000 -0.00000 0.00000 0.00000 1.25176 D44 -0.85137 -0.00000 -0.00000 0.00000 -0.00000 -0.85137 D45 -0.83476 0.00000 -0.00000 0.00000 0.00000 -0.83476 D46 -2.91705 0.00000 -0.00000 0.00000 0.00000 -2.91705 D47 1.26301 0.00000 -0.00000 0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00001 0.00001 -3.03352 D49 0.11021 -0.00000 0.00000 0.00000 0.00001 0.11021 D50 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D51 -1.94835 0.00000 0.00000 0.00000 0.00001 -1.94834 D52 -0.92965 0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21409 0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12848 -0.00000 -0.00000 -0.00001 -0.00001 1.12847 D55 -0.96993 -0.00000 -0.00000 -0.00001 -0.00001 -0.96994 D56 -3.06613 -0.00000 -0.00000 -0.00001 -0.00001 -3.06613 D57 -1.03556 -0.00000 -0.00000 -0.00001 -0.00001 -1.03557 D58 -3.13397 -0.00000 -0.00000 -0.00001 -0.00001 -3.13398 D59 1.05302 -0.00000 -0.00000 -0.00001 -0.00001 1.05302 D60 -3.10980 0.00000 -0.00000 -0.00001 -0.00001 -3.10981 D61 1.07497 0.00000 -0.00000 -0.00001 -0.00001 1.07497 D62 -1.02122 0.00000 -0.00000 -0.00001 -0.00001 -1.02123 D63 1.85418 0.00000 0.00000 0.00001 0.00001 1.85420 D64 -1.27730 0.00000 0.00000 0.00001 0.00001 -1.27729 D65 -2.27059 -0.00000 0.00000 0.00001 0.00001 -2.27058 D66 0.88111 -0.00000 0.00000 0.00001 0.00001 0.88113 D67 -0.17737 -0.00000 0.00000 0.00001 0.00001 -0.17736 D68 2.97433 -0.00000 0.00000 0.00001 0.00001 2.97434 D69 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D70 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D71 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13692 D72 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D73 3.14070 0.00000 -0.00000 0.00000 0.00000 3.14070 D74 0.00607 0.00000 -0.00000 0.00000 0.00000 0.00607 D75 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D76 -3.13350 -0.00000 -0.00000 0.00000 0.00000 -3.13350 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D79 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D80 -3.13549 0.00000 0.00000 -0.00000 -0.00000 -3.13549 D81 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D82 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13596 0.00000 0.00000 0.00001 0.00001 -3.13595 D87 3.14003 0.00000 -0.00000 -0.00000 -0.00000 3.14003 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D89 -3.03552 0.00000 0.00001 0.00003 0.00004 -3.03549 D90 0.10631 0.00000 0.00001 0.00003 0.00004 0.10635 D91 0.11186 0.00000 0.00001 0.00003 0.00004 0.11190 D92 -3.02949 0.00000 0.00001 0.00003 0.00004 -3.02945 D93 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13987 -0.00000 -0.00000 0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D104 -3.12929 -0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 -0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 -0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.490622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591641 2.605000 2 9 0 -3.552935 -0.920441 1.743598 3 9 0 -6.929927 -0.948415 -1.487215 4 8 0 -0.781894 0.294399 -1.226501 5 7 0 -2.161042 1.985836 0.795419 6 7 0 1.557120 -1.052899 0.243444 7 7 0 -1.950200 2.721869 -0.316309 8 7 0 -3.767399 3.465821 0.787337 9 7 0 8.635604 0.817433 -1.739835 10 6 0 -1.499671 -0.194225 -0.122515 11 6 0 -0.867842 -1.558427 0.270550 12 6 0 -1.360708 0.809227 1.041885 13 6 0 -2.968092 -0.399478 -0.485020 14 6 0 -0.773111 -2.485096 -0.938209 15 6 0 0.485776 -1.379700 0.890912 16 6 0 -3.928620 -0.755487 0.453838 17 6 0 -3.409842 -0.237395 -1.795167 18 6 0 2.648438 -0.944560 1.073026 19 6 0 -5.262023 -0.945810 0.152889 20 6 0 -4.739062 -0.419191 -2.150572 21 6 0 -3.254267 2.433127 1.428333 22 6 0 2.387832 -1.199271 2.391995 23 6 0 -5.642919 -0.770311 -1.165490 24 6 0 3.942545 -0.573194 0.491536 25 6 0 -2.938431 3.596703 -0.272058 26 6 0 5.117090 -0.566028 1.250331 27 6 0 4.007921 -0.215462 -0.858607 28 6 0 6.324074 -0.208075 0.682064 29 6 0 5.210721 0.143300 -1.437224 30 6 0 6.377860 0.149769 -0.668836 31 6 0 7.623588 0.518344 -1.260292 32 1 0 -1.528129 -1.995592 1.020876 33 1 0 -0.314374 1.100778 1.115748 34 1 0 -1.681927 0.381185 1.986592 35 1 0 -0.089559 -2.061824 -1.669577 36 1 0 -1.750881 -2.614195 -1.399441 37 1 0 -0.400420 -3.461579 -0.634106 38 1 0 -1.004136 1.236106 -1.314580 39 1 0 -2.679877 0.031744 -2.543822 40 1 0 -5.973352 -1.216743 0.917406 41 1 0 -5.075841 -0.292641 -3.168441 42 1 0 -3.625262 1.984733 2.334772 43 1 0 3.061753 -1.176733 3.230775 44 1 0 -3.056517 4.353949 -1.028616 45 1 0 5.093237 -0.849775 2.293119 46 1 0 3.098783 -0.222793 -1.441258 47 1 0 7.227961 -0.206469 1.273752 48 1 0 5.254331 0.419942 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712897 4.673651 0.000000 4 O 4.532020 4.239811 6.277808 0.000000 5 N 4.945837 3.358997 6.046694 2.975092 0.000000 6 N 2.557870 5.327351 8.662336 3.073586 4.833561 7 N 5.861053 4.480893 6.296006 2.843591 1.349866 8 N 7.011096 4.494411 5.887330 4.798615 2.184217 9 N 9.332587 12.795116 15.667412 9.445969 11.151692 10 C 3.793004 2.868042 5.649681 1.404543 2.456151 11 C 2.832065 3.128358 6.341194 2.383592 3.809153 12 C 3.549709 2.879239 6.364107 2.397009 1.444192 13 C 4.968305 2.362241 4.123332 2.410545 2.824991 14 C 3.953186 4.167451 6.369394 2.794419 4.992098 15 C 1.745063 4.153213 7.799625 2.982119 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279613 17 C 6.194922 3.606923 3.604356 2.740857 3.635023 18 C 2.534962 6.237570 9.914633 4.311615 5.638740 19 C 6.511295 2.334948 2.339200 4.848959 4.315492 20 C 7.345608 4.101550 2.349470 4.125809 4.594475 21 C 5.787864 3.381570 5.783228 4.211287 1.340071 22 C 1.711849 5.982548 10.096130 5.037035 5.778081 23 C 7.454658 3.585159 1.338514 4.976635 4.854376 24 C 3.973770 7.607264 11.057437 5.101440 6.625312 25 C 6.977975 4.984484 6.169826 4.057934 2.082963 26 C 4.699758 8.691274 12.360057 6.455465 7.725940 27 C 4.959936 8.027143 10.980387 4.830904 6.755562 28 C 6.070185 9.959399 13.450741 7.374949 8.764889 29 C 6.275320 9.383541 12.189737 5.998221 7.919755 30 C 6.752023 10.275499 13.378077 7.182895 8.855960 31 C 8.175698 11.662253 14.629002 8.408532 10.105368 32 H 2.792026 2.403771 6.047026 3.294181 4.037719 33 H 3.250946 3.868824 7.398659 2.520904 2.072709 34 H 3.180740 2.292149 6.432471 3.337898 2.055079 35 H 4.378739 4.994746 6.932790 2.495481 5.172117 36 H 4.823060 3.999362 5.441052 3.070629 5.113309 37 H 3.908730 4.695658 7.048280 3.821495 5.900649 38 H 5.136599 4.527641 6.317986 0.971577 2.520441 39 H 6.388167 4.477818 4.487767 2.325223 3.903612 40 H 6.927739 2.574647 2.601777 5.816454 4.980472 41 H 8.293886 5.180879 2.587315 4.749077 5.422148 42 H 5.646002 2.965596 5.842240 4.860519 2.124512 43 H 2.444681 6.784650 11.051934 6.066725 6.573461 44 H 7.932876 5.979197 6.582453 4.657577 3.120406 45 H 4.431691 8.663905 12.603854 6.943631 7.931479 46 H 4.881838 7.407792 10.055032 3.920875 6.127522 47 H 6.771005 10.814723 14.443657 8.405945 9.653413 48 H 7.094600 9.859486 12.301041 6.166428 8.256688 6 7 8 9 10 6 N 0.000000 7 N 5.183000 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585280 10.849542 12.931938 0.000000 10 C 3.196125 2.957049 4.400722 10.313242 0.000000 11 C 2.477243 4.453856 5.823879 10.000092 1.553948 12 C 3.552286 2.418759 3.593668 10.376140 1.543390 13 C 4.629812 3.287458 4.147086 11.734615 1.526368 14 C 2.979508 5.374457 6.881619 10.003661 2.537978 15 C 1.293751 4.920796 6.448201 8.841262 2.524754 16 C 5.497824 4.074221 4.237530 12.850915 2.558710 17 C 5.430625 3.615912 4.528905 12.091671 2.539367 18 C 1.375108 6.043214 7.790767 6.845653 4.381681 19 C 6.820585 4.963889 4.700948 14.136318 3.846560 20 C 6.765708 4.583507 4.966766 13.437993 3.828483 21 C 6.058529 2.197211 1.319332 12.410350 3.519476 22 C 2.308199 6.444282 7.888275 7.757175 4.737674 23 C 7.342037 5.152922 5.027517 14.378004 4.311169 24 C 2.445797 6.799596 8.708868 5.379374 5.489844 25 C 6.488029 1.320565 1.351531 11.993206 4.057527 26 C 3.731521 7.950548 9.767513 4.820270 6.767899 27 C 2.814648 6.664924 8.758800 4.822746 5.556604 28 C 4.861066 8.834304 10.739945 3.501490 7.865019 29 C 4.195752 7.693131 9.828247 3.503692 6.846293 30 C 5.051554 8.723334 10.772322 2.586546 7.903941 31 C 6.444538 9.869349 11.942989 1.159134 9.221504 32 H 3.318408 4.921448 5.907276 10.901197 2.133794 33 H 2.983576 2.711946 4.198174 9.398763 2.148315 34 H 3.947985 3.294560 3.911826 10.978525 2.193775 35 H 2.718295 5.308205 7.079392 9.188228 2.805306 36 H 4.009936 5.448531 6.768674 10.943995 2.747709 37 H 3.225491 6.382621 7.832363 10.058942 3.485065 38 H 3.771871 2.024618 4.126174 9.658194 1.926764 39 H 5.186274 3.568055 4.906343 11.371184 2.703086 40 H 7.562346 5.763721 5.177795 14.987342 4.705402 41 H 7.497674 5.195341 5.611260 13.830289 4.698547 42 H 6.360656 3.221402 2.146714 12.972812 3.912066 43 H 3.347149 7.273278 8.611679 7.729908 5.745995 44 H 7.220650 2.096426 2.142850 12.235950 4.891899 45 H 4.092255 8.317197 9.970086 5.620735 7.052054 46 H 2.429819 5.952208 8.106600 5.641596 4.783897 47 H 5.825498 9.764328 11.602597 3.480164 8.838624 48 H 4.822833 7.866946 10.067234 3.484240 7.180173 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514975 2.525092 0.000000 14 C 1.526036 3.888265 3.061556 0.000000 15 C 1.499691 2.867699 3.844896 2.480399 0.000000 16 C 3.169649 3.064034 1.389536 3.858313 4.479684 17 C 3.531866 3.652839 1.392085 3.569158 4.867825 18 C 3.658555 4.376070 5.854062 4.257384 2.213509 19 C 4.438240 4.369294 2.442852 4.869315 5.811208 20 C 4.705958 4.807710 2.431212 4.633202 6.121449 21 C 4.792493 2.524274 3.430228 5.995462 5.367904 22 C 3.902427 4.461884 6.132113 4.768141 2.429737 23 C 5.048237 5.069988 2.784826 5.167898 6.493153 24 C 4.915215 5.508036 6.981457 5.285542 3.572003 25 C 5.581857 3.462035 4.001962 6.490042 6.151608 26 C 6.145261 6.625453 8.270994 6.570160 4.715964 27 C 5.181854 5.786539 6.988433 5.293000 4.101436 28 C 7.329150 7.760170 9.367127 7.627591 5.958359 29 C 6.539211 7.055006 8.251926 6.554672 5.483142 30 C 7.503371 7.952791 9.363882 7.625711 6.284007 31 C 8.874730 9.279127 10.659603 8.923506 7.692764 32 H 1.090909 2.809890 2.624651 2.155847 2.109983 33 H 2.844654 1.088702 3.443174 4.157844 2.616021 34 H 2.714706 1.085759 2.893531 4.194755 3.000028 35 H 2.150168 4.148587 3.528813 1.086877 2.711532 36 H 2.164088 4.222810 2.687516 1.088777 3.431083 37 H 2.158442 4.687310 3.998953 1.088529 2.728597 38 H 3.215684 2.421218 2.687086 3.747315 3.731819 39 H 3.705779 3.898972 2.123131 3.542348 4.879644 40 H 5.157655 5.039498 3.415598 5.665203 6.461238 41 H 5.579976 5.722165 3.413908 5.319237 6.970769 42 H 4.941494 2.860346 3.750675 6.231095 5.504978 43 H 4.934606 5.319157 7.125327 5.813641 3.485945 44 H 6.436949 4.441599 4.785225 7.210731 7.007650 45 H 6.334622 6.780212 8.538492 6.894185 4.845173 46 H 4.521981 5.207506 6.144313 4.512498 3.688530 47 H 8.268992 8.651626 10.348432 8.608256 6.854203 48 H 6.997460 7.504602 8.500737 6.866488 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608846 6.740132 0.000000 19 C 1.380129 2.779811 7.963797 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401713 4.188895 6.810062 4.132197 4.811330 22 C 6.622006 7.215994 1.368383 7.974843 8.487407 23 C 2.358233 2.380572 8.589990 1.383476 1.382255 24 C 7.873366 7.707099 1.466545 9.218330 9.076055 25 C 4.522053 4.152397 7.324304 5.119970 4.785237 26 C 9.082685 9.060443 2.503789 10.443878 10.427437 27 C 8.062433 7.476687 2.472041 9.353524 8.844230 28 C 10.269834 10.044235 3.769026 11.621615 11.421969 29 C 9.376113 8.636386 3.748344 10.648614 9.991168 30 C 10.406893 9.859900 4.259134 11.720171 11.229658 31 C 11.747954 11.072210 5.686526 13.045299 12.430073 32 H 2.760752 3.816045 4.307099 3.974595 4.780504 33 H 4.116628 4.454892 3.600485 5.440115 5.705876 34 H 2.947709 4.203574 4.619986 4.235619 5.206036 35 H 4.577532 3.790593 4.033210 5.596540 4.954541 36 H 3.410570 2.925395 5.315524 4.185852 3.783050 37 H 4.577636 4.560707 4.306416 5.530248 5.511770 38 H 3.955548 2.861746 4.878244 5.004381 4.169960 39 H 3.341415 1.079707 6.513502 3.859448 2.144348 40 H 2.146761 3.858596 8.627490 1.078833 3.401772 41 H 3.827695 2.159742 8.836263 3.390064 1.079579 42 H 3.337476 4.694748 7.037903 4.003459 5.209388 43 H 7.533535 8.247666 2.209210 8.877610 9.507128 44 H 5.391157 4.668284 8.064590 5.860687 5.183880 45 H 9.207918 9.454705 2.733980 10.574555 10.798421 46 H 7.297914 6.518257 2.654314 8.542081 7.872326 47 H 11.200134 11.071680 4.642962 12.561953 12.449133 48 H 9.711842 8.716076 4.613208 10.926797 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763989 8.793899 0.000000 24 C 7.855549 2.533940 9.729630 0.000000 25 C 2.084464 7.646412 5.213760 8.082014 0.000000 26 C 8.894168 3.025432 11.029764 1.398347 9.194423 27 C 8.061296 3.762843 9.671646 1.398261 7.945342 28 C 9.963808 4.404581 12.121818 2.416876 10.058861 29 C 9.225548 4.943088 10.895412 2.416971 8.927053 30 C 10.118780 5.206623 12.066165 2.792830 9.941431 31 C 11.367622 6.610790 13.329285 4.220241 11.045775 32 H 4.770653 4.224790 4.817987 5.677296 5.910533 33 H 3.242813 3.771067 6.090847 4.616620 3.878315 34 H 2.644687 4.384647 5.191437 5.897518 4.125513 35 H 6.310071 4.835063 5.723802 4.810852 6.487531 36 H 5.977619 5.788432 4.313073 6.336923 6.423125 37 H 6.866269 4.695708 5.916847 5.335840 7.509456 38 H 3.744265 5.583476 5.056307 5.568238 3.225023 39 H 4.677026 7.180485 3.364922 7.309981 4.235174 40 H 4.579959 8.490237 2.155677 9.945881 5.813333 41 H 5.646085 9.351302 2.135781 9.736808 5.299486 42 H 1.077184 6.804297 4.890097 8.198306 3.140979 43 H 7.494798 1.076210 9.760309 2.939980 8.429575 44 H 3.124941 8.495867 5.741624 8.693358 1.076915 45 H 9.011444 2.729678 11.279775 2.155525 9.531998 46 H 7.459873 4.019054 8.763171 2.137852 7.239028 47 H 10.810572 5.065864 13.112108 3.397103 10.963995 48 H 9.577571 5.880652 11.040679 3.397269 9.060428 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447278 2.448243 1.427413 32 H 6.801120 6.111397 8.060217 7.485266 8.364351 33 H 5.683058 4.930801 6.780130 6.161258 6.991077 34 H 6.904051 6.389485 8.132962 7.699851 8.489112 35 H 6.154060 4.566844 7.078226 5.745392 6.907976 36 H 7.641028 6.261807 8.679112 7.487931 8.616828 37 H 6.509857 5.479156 7.585276 6.717518 7.680372 38 H 6.877198 5.237908 7.731423 6.311395 7.489390 39 H 8.691698 6.901283 9.567392 7.968597 9.250519 40 H 11.114503 10.187375 12.340968 11.509887 12.527409 41 H 11.112881 9.373154 12.032938 10.440331 11.731624 42 H 9.171211 8.561777 10.321295 9.782301 10.604301 43 H 2.918823 4.306079 4.251701 5.305729 5.288018 44 H 9.808548 8.415147 10.570429 9.286751 10.334991 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142088 3.397350 1.080428 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306385 3.327118 0.000000 34 H 9.856657 2.570084 1.773805 0.000000 35 H 8.143551 3.051623 4.220264 4.676698 0.000000 36 H 9.884981 2.508031 4.710707 4.521314 1.771463 37 H 8.978675 2.481896 4.887176 4.824640 1.768657 38 H 8.657699 4.021542 2.529937 3.476785 3.440758 39 H 10.394500 4.259540 4.486746 4.652168 3.443411 40 H 13.879110 4.514125 6.118356 4.702432 6.482720 41 H 12.867565 5.747754 6.554957 6.208628 5.499055 42 H 11.900059 4.686927 3.637221 2.543452 6.701539 43 H 6.622183 5.159574 4.588968 5.145639 5.893013 44 H 11.350339 6.844929 4.764532 5.173377 7.097592 45 H 4.571778 6.839151 5.867974 6.892900 6.635766 46 H 4.588670 5.532923 4.465396 5.913555 3.687776 47 H 2.665193 8.940583 7.656414 8.957655 8.102569 48 H 2.666931 8.006108 6.663979 8.250460 5.947628 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922965 4.784951 0.000000 39 H 3.028801 4.587618 2.402006 0.000000 40 H 5.014969 6.205163 5.974224 4.938198 0.000000 41 H 4.424289 6.190685 4.727859 2.497202 4.284115 42 H 6.213517 6.991149 4.555054 5.339344 4.215674 43 H 6.831299 5.669609 6.558467 8.232417 9.326650 44 H 7.099101 8.263956 3.743660 4.595559 6.582366 45 H 7.974342 6.750587 7.385414 9.197520 11.157807 46 H 5.407384 4.835871 4.356417 5.888408 9.426286 47 H 9.672783 8.510456 8.749166 10.620541 13.244709 48 H 7.710263 7.102986 6.418288 7.943950 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129924 0.000000 43 H 10.389996 7.450762 0.000000 44 H 5.499756 4.153195 9.282461 0.000000 45 H 11.556348 9.167791 2.261200 10.224048 0.000000 46 H 8.355388 8.021493 4.768570 7.681442 4.279781 47 H 13.081439 11.122931 4.704109 11.483414 2.451530 48 H 10.377532 10.221778 6.322815 9.308878 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696247590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297918160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1646 1495. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000206 -0.000003287 -0.000002333 2 9 0.000000034 -0.000003693 -0.000001412 3 9 -0.000000012 -0.000000466 -0.000001813 4 8 -0.000000120 0.000001620 0.000000056 5 7 -0.000001221 -0.000002100 0.000003061 6 7 0.000000387 0.000000206 -0.000001157 7 7 -0.000000704 0.000000095 0.000003737 8 7 -0.000001023 -0.000002771 0.000004513 9 7 -0.000000422 0.000005562 0.000001892 10 6 0.000000070 -0.000000872 0.000000118 11 6 0.000000461 -0.000000389 -0.000002136 12 6 -0.000000535 -0.000002157 0.000001510 13 6 -0.000000093 -0.000000411 -0.000001155 14 6 0.000000845 0.000000946 -0.000003528 15 6 0.000000497 -0.000001091 -0.000001617 16 6 0.000000555 -0.000002133 -0.000000881 17 6 0.000000382 0.000001371 -0.000000190 18 6 0.000000165 -0.000000523 -0.000000835 19 6 -0.000000004 -0.000002190 -0.000001425 20 6 0.000000262 0.000001266 -0.000000824 21 6 -0.000000690 -0.000003366 0.000003526 22 6 0.000000295 -0.000002745 -0.000001269 23 6 0.000000844 -0.000000266 -0.000001453 24 6 0.000000145 0.000000740 -0.000000522 25 6 -0.000001823 -0.000000397 0.000005344 26 6 0.000000307 0.000000134 -0.000000301 27 6 0.000000080 0.000002786 -0.000000196 28 6 -0.000000305 0.000001243 0.000000566 29 6 -0.000000044 0.000003842 0.000000889 30 6 -0.000000103 0.000003343 0.000000453 31 6 0.000000181 0.000004731 0.000001411 32 1 0.000000750 -0.000002175 -0.000002773 33 1 -0.000000448 -0.000001660 0.000001662 34 1 -0.000000350 -0.000003381 0.000000481 35 1 0.000000784 0.000002355 -0.000002797 36 1 0.000001014 0.000001339 -0.000003660 37 1 0.000001273 0.000000785 -0.000004863 38 1 -0.000000288 0.000001467 0.000001884 39 1 0.000000089 0.000002666 0.000000092 40 1 0.000000417 -0.000003550 -0.000001860 41 1 0.000000159 0.000002699 -0.000000571 42 1 -0.000001000 -0.000004549 0.000002739 43 1 0.000000234 -0.000003417 -0.000001359 44 1 -0.000001540 0.000000308 0.000006161 45 1 0.000000121 -0.000001394 -0.000000651 46 1 0.000000208 0.000003175 0.000000046 47 1 0.000000030 0.000000840 0.000000423 48 1 -0.000000069 0.000005465 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000117 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -3.73D-11 DEPred=-3.49D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.01D-04 DXMaxT set to 8.23D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00136 0.00316 0.00362 0.00419 0.00595 Eigenvalues --- 0.00814 0.00963 0.01196 0.01385 0.01591 Eigenvalues --- 0.01770 0.01846 0.01915 0.02102 0.02118 Eigenvalues --- 0.02179 0.02185 0.02195 0.02222 0.02225 Eigenvalues --- 0.02231 0.02237 0.02255 0.02261 0.02285 Eigenvalues --- 0.02296 0.02303 0.02316 0.02318 0.02331 Eigenvalues --- 0.02431 0.02517 0.02571 0.03122 0.03990 Eigenvalues --- 0.04702 0.04975 0.05119 0.05603 0.05675 Eigenvalues --- 0.05764 0.05827 0.05943 0.06136 0.06751 Eigenvalues --- 0.07672 0.08236 0.08306 0.09253 0.12867 Eigenvalues --- 0.15148 0.15389 0.15968 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16035 0.16134 0.16324 0.16629 0.17109 Eigenvalues --- 0.18088 0.19251 0.19529 0.22028 0.22064 Eigenvalues --- 0.22364 0.23007 0.23220 0.23964 0.24037 Eigenvalues --- 0.24469 0.24753 0.24892 0.24973 0.25061 Eigenvalues --- 0.25163 0.25392 0.25839 0.26051 0.27263 Eigenvalues --- 0.28225 0.28479 0.29583 0.30582 0.31789 Eigenvalues --- 0.32653 0.33501 0.33926 0.34756 0.34972 Eigenvalues --- 0.34997 0.35019 0.35188 0.35295 0.35849 Eigenvalues --- 0.35928 0.35933 0.36012 0.36031 0.36076 Eigenvalues --- 0.36152 0.36348 0.36366 0.36516 0.36546 Eigenvalues --- 0.36862 0.41406 0.42105 0.42624 0.42898 Eigenvalues --- 0.43746 0.44061 0.45017 0.46104 0.46567 Eigenvalues --- 0.47061 0.47240 0.47760 0.48130 0.48400 Eigenvalues --- 0.48737 0.49238 0.50059 0.50560 0.53492 Eigenvalues --- 0.53695 0.54333 0.55556 0.57076 0.60490 Eigenvalues --- 0.63476 0.66156 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.33619184D-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: 0.35226 0.64774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 -0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 -0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R29 2.60807 0.00000 -0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86664 0.00000 -0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 -0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 0.00000 1.91177 A5 2.26977 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 -0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 -0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 0.00000 -0.00000 1.92126 A13 1.91047 0.00000 -0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 0.00000 1.85426 A18 1.92196 0.00000 -0.00000 0.00000 0.00000 1.92196 A19 1.91668 -0.00000 -0.00000 0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 -0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 0.00000 -0.00000 1.93029 A32 1.92272 0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.732913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591623 2.604999 2 9 0 -3.552940 -0.920456 1.743593 3 9 0 -6.929925 -0.948416 -1.487229 4 8 0 -0.781895 0.294410 -1.226494 5 7 0 -2.161053 1.985833 0.795432 6 7 0 1.557123 -1.052897 0.243440 7 7 0 -1.950205 2.721879 -0.316286 8 7 0 -3.767414 3.465814 0.787353 9 7 0 8.635615 0.817400 -1.739846 10 6 0 -1.499673 -0.194221 -0.122512 11 6 0 -0.867839 -1.558422 0.270547 12 6 0 -1.360716 0.809224 1.041894 13 6 0 -2.968093 -0.399477 -0.485021 14 6 0 -0.773108 -2.485087 -0.938215 15 6 0 0.485778 -1.379694 0.890909 16 6 0 -3.928622 -0.755495 0.453832 17 6 0 -3.409841 -0.237385 -1.795168 18 6 0 2.648441 -0.944553 1.073024 19 6 0 -5.262024 -0.945820 0.152880 20 6 0 -4.739060 -0.419182 -2.150577 21 6 0 -3.254283 2.433115 1.428343 22 6 0 2.387832 -1.199254 2.391994 23 6 0 -5.642917 -0.770312 -1.165499 24 6 0 3.942549 -0.573193 0.491533 25 6 0 -2.938438 3.596710 -0.272034 26 6 0 5.117087 -0.565994 1.250337 27 6 0 4.007933 -0.215500 -0.858621 28 6 0 6.324073 -0.208049 0.682069 29 6 0 5.210735 0.143253 -1.437239 30 6 0 6.377868 0.149754 -0.668843 31 6 0 7.623598 0.518320 -1.260300 32 1 0 -1.528124 -1.995594 1.020872 33 1 0 -0.314384 1.100778 1.115763 34 1 0 -1.681939 0.381177 1.986598 35 1 0 -0.089562 -2.061808 -1.669584 36 1 0 -1.750880 -2.614190 -1.399444 37 1 0 -0.400410 -3.461569 -0.634118 38 1 0 -1.004135 1.236118 -1.314567 39 1 0 -2.679875 0.031761 -2.543819 40 1 0 -5.973354 -1.216761 0.917394 41 1 0 -5.075837 -0.292625 -3.168446 42 1 0 -3.625284 1.984711 2.334775 43 1 0 3.061752 -1.176712 3.230775 44 1 0 -3.056522 4.353963 -1.028585 45 1 0 5.093229 -0.849707 2.293134 46 1 0 3.098800 -0.222855 -1.441279 47 1 0 7.227956 -0.206418 1.273764 48 1 0 5.254350 0.419863 -2.480747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532010 4.239812 6.277808 0.000000 5 N 4.945823 3.358999 6.046694 2.975093 0.000000 6 N 2.557870 5.327358 8.662339 3.073589 4.833571 7 N 5.861037 4.480900 6.296014 2.843595 1.349866 8 N 7.011082 4.494414 5.887328 4.798615 2.184217 9 N 9.332588 12.795130 15.667417 9.445980 11.151722 10 C 3.792997 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341196 2.383591 3.809154 12 C 3.549696 2.879240 6.364107 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824992 14 C 3.953191 4.167449 6.369393 2.794420 4.992099 15 C 1.745063 4.153218 7.799628 2.982116 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279615 17 C 6.194919 3.606923 3.604356 2.740857 3.635021 18 C 2.534962 6.237577 9.914636 4.311614 5.638745 19 C 6.511296 2.334948 2.339200 4.848959 4.315494 20 C 7.345607 4.101550 2.349470 4.125809 4.594474 21 C 5.787852 3.381570 5.783222 4.211285 1.340071 22 C 1.711849 5.982552 10.096132 5.037029 5.778075 23 C 7.454658 3.585159 1.338514 4.976635 4.854376 24 C 3.973770 7.607273 11.057440 5.101443 6.625324 25 C 6.977960 4.984491 6.169833 4.057938 2.082963 26 C 4.699758 8.691279 12.360057 6.455461 7.725936 27 C 4.959937 8.027159 10.980394 4.830920 6.755601 28 C 6.070184 9.959405 13.450742 7.374948 8.764892 29 C 6.275320 9.383558 12.189744 5.998239 7.919796 30 C 6.752024 10.275512 13.378082 7.182903 8.855984 31 C 8.175699 11.662266 14.629007 8.408542 10.105396 32 H 2.792025 2.403774 6.047033 3.294181 4.037720 33 H 3.250928 3.868825 7.398659 2.520906 2.072709 34 H 3.180731 2.292149 6.432469 3.337899 2.055078 35 H 4.378745 4.994742 6.932782 2.495479 5.172115 36 H 4.823062 3.999355 5.441050 3.070635 5.113310 37 H 3.908740 4.695659 7.048283 3.821494 5.900650 38 H 5.136584 4.527644 6.317989 0.971577 2.520442 39 H 6.388163 4.477819 4.487767 2.325222 3.903610 40 H 6.927740 2.574646 2.601778 5.816454 4.980474 41 H 8.293885 5.180879 2.587314 4.749076 5.422146 42 H 5.645994 2.965590 5.842226 4.860517 2.124512 43 H 2.444681 6.784654 11.051936 6.066717 6.573452 44 H 7.932860 5.979205 6.582464 4.657581 3.120407 45 H 4.431690 8.663904 12.603853 6.943620 7.931456 46 H 4.881840 7.407813 10.055042 3.920903 6.127579 47 H 6.771005 10.814726 14.443657 8.405940 9.653406 48 H 7.094601 9.859507 12.301050 6.166453 8.256744 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004661 2.252489 0.000000 9 N 7.585280 10.849569 12.931974 0.000000 10 C 3.196130 2.957054 4.400723 10.313254 0.000000 11 C 2.477243 4.453860 5.823879 10.000093 1.553948 12 C 3.552297 2.418760 3.593668 10.376164 1.543391 13 C 4.629816 3.287466 4.147086 11.734625 1.526369 14 C 2.979506 5.374462 6.881618 10.003655 2.537978 15 C 1.293751 4.920796 6.448202 8.841263 2.524754 16 C 5.497828 4.074230 4.237531 12.850925 2.558710 17 C 5.430628 3.615919 4.528902 12.091676 2.539367 18 C 1.375108 6.043215 7.790772 6.845653 4.381683 19 C 6.820589 4.963898 4.700949 14.136327 3.846561 20 C 6.765710 4.583514 4.966762 13.437997 3.828483 21 C 6.058540 2.197211 1.319332 12.410384 3.519475 22 C 2.308199 6.444271 7.888269 7.757177 4.737671 23 C 7.342040 5.152930 5.027515 14.378010 4.311169 24 C 2.445797 6.799604 8.708881 5.379374 5.489849 25 C 6.488037 1.320565 1.351530 11.993237 4.057531 26 C 3.731522 7.950537 9.767506 4.820270 6.767898 27 C 2.814647 6.664963 8.758842 4.822746 5.556620 28 C 4.861067 8.834301 10.739947 3.501491 7.865020 29 C 4.195752 7.693172 9.828294 3.503691 6.846310 30 C 5.051555 8.723355 10.772349 2.586546 7.903951 31 C 6.444538 9.869374 11.943021 1.159134 9.221516 32 H 3.318407 4.921453 5.907277 10.901196 2.133795 33 H 2.983589 2.711945 4.198174 9.398791 2.148316 34 H 3.947998 3.294560 3.911825 10.978551 2.193775 35 H 2.718297 5.308208 7.079388 9.188225 2.805303 36 H 4.009936 5.448541 6.768673 10.943992 2.747710 37 H 3.225484 6.382626 7.832364 10.058924 3.485065 38 H 3.771872 2.024623 4.126175 9.658207 1.926765 39 H 5.186275 3.568061 4.906339 11.371188 2.703086 40 H 7.562351 5.763729 5.177797 14.987351 4.705402 41 H 7.497676 5.195347 5.611254 13.830292 4.698547 42 H 6.360667 3.221402 2.146714 12.972848 3.912062 43 H 3.347148 7.273263 8.611670 7.729910 5.745991 44 H 7.220657 2.096426 2.142850 12.235981 4.891904 45 H 4.092257 8.317166 9.970059 5.620735 7.052046 46 H 2.429818 5.952270 8.106662 5.641595 4.783922 47 H 5.825499 9.764313 11.602587 3.480165 8.838622 48 H 4.822832 7.867006 10.067300 3.484239 7.180195 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858309 4.479687 17 C 3.531868 3.652838 1.392085 3.569158 4.867826 18 C 3.658556 4.376076 5.854064 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869312 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792491 2.524274 3.430225 5.995459 5.367905 22 C 3.902427 4.461880 6.132112 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915216 5.508048 6.981462 5.285541 3.572003 25 C 5.581860 3.462035 4.001969 6.490046 6.151609 26 C 6.145262 6.625452 8.270994 6.570166 4.715964 27 C 5.181854 5.786572 6.988445 5.292987 4.101436 28 C 7.329152 7.760175 9.367129 7.627595 5.958360 29 C 6.539212 7.055040 8.251939 6.554660 5.483142 30 C 7.503372 7.952811 9.363890 7.625707 6.284008 31 C 8.874732 9.279150 10.659612 8.923501 7.692765 32 H 1.090909 2.809888 2.624655 2.155847 2.109982 33 H 2.844653 1.088702 3.443174 4.157846 2.616020 34 H 2.714707 1.085759 2.893530 4.194755 3.000033 35 H 2.150168 4.148587 3.528806 1.086877 2.711535 36 H 2.164088 4.222810 2.687514 1.088777 3.431083 37 H 2.158443 4.687311 3.998954 1.088529 2.728596 38 H 3.215684 2.421218 2.687089 3.747316 3.731814 39 H 3.705781 3.898970 2.123131 3.542350 4.879644 40 H 5.157656 5.039498 3.415598 5.665200 6.461241 41 H 5.579979 5.722164 3.413908 5.319238 6.970771 42 H 4.941491 2.860346 3.750667 6.231089 5.504980 43 H 4.934606 5.319151 7.125325 5.813645 3.485945 44 H 6.436953 4.441600 4.785235 7.210738 7.007650 45 H 6.334624 6.780196 8.538487 6.894200 4.845175 46 H 4.521981 5.207554 6.144332 4.512476 3.688530 47 H 8.268994 8.651623 10.348430 8.608264 6.854204 48 H 6.997460 7.504646 8.500754 6.866469 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740133 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188889 6.810069 4.132194 4.811323 22 C 6.622008 7.215991 1.368383 7.974846 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707101 1.466545 9.218335 9.076056 25 C 4.522061 4.152402 7.324306 5.119978 4.785243 26 C 9.082686 9.060441 2.503790 10.443880 10.427435 27 C 8.062446 7.476695 2.472041 9.353535 8.844237 28 C 10.269837 10.044234 3.769026 11.621618 11.421969 29 C 9.376126 8.636395 3.748345 10.648626 9.991176 30 C 10.406902 9.859905 4.259135 11.720179 11.229662 31 C 11.747964 11.072215 5.686527 13.045307 12.430077 32 H 2.760756 3.816050 4.307099 3.974601 4.780510 33 H 4.116628 4.454891 3.600491 5.440115 5.705876 34 H 2.947708 4.203572 4.619996 4.235617 5.206033 35 H 4.577525 3.790586 4.033215 5.596532 4.954534 36 H 3.410564 2.925398 5.315525 4.185846 3.783052 37 H 4.577636 4.560710 4.306413 5.530249 5.511774 38 H 3.955551 2.861749 4.878240 5.004385 4.169963 39 H 3.341415 1.079707 6.513501 3.859448 2.144348 40 H 2.146761 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159742 8.836263 3.390063 1.079579 42 H 3.337468 4.694737 7.037914 4.003448 5.209375 43 H 7.533536 8.247663 2.209211 8.877612 9.507127 44 H 5.391167 4.668293 8.064590 5.860699 5.183890 45 H 9.207915 9.454699 2.733981 10.574554 10.798417 46 H 7.297932 6.518270 2.654315 8.542096 7.872337 47 H 11.200134 11.071676 4.642962 12.561954 12.449130 48 H 9.711859 8.716089 4.613208 10.926812 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763982 8.793900 0.000000 24 C 7.855564 2.533940 9.729633 0.000000 25 C 2.084465 7.646402 5.213766 8.082023 0.000000 26 C 8.894166 3.025432 11.029764 1.398347 9.194412 27 C 8.061337 3.762844 9.671654 1.398261 7.945383 28 C 9.963814 4.404581 12.121819 2.416877 10.058858 29 C 9.225592 4.943089 10.895421 2.416971 8.927098 30 C 10.118807 5.206624 12.066170 2.792830 9.941455 31 C 11.367653 6.610791 13.329290 4.220242 11.045803 32 H 4.770652 4.224789 4.817993 5.677295 5.910537 33 H 3.242813 3.771059 6.090846 4.616635 3.878314 34 H 2.644686 4.384649 5.191434 5.897534 4.125513 35 H 6.310067 4.835070 5.723794 4.810854 6.487531 36 H 5.977616 5.788435 4.313070 6.336923 6.423132 37 H 6.866268 4.695712 5.916850 5.335831 7.509460 38 H 3.744265 5.583465 5.056311 5.568239 3.225026 39 H 4.677020 7.180481 3.364922 7.309982 4.235177 40 H 4.579956 8.490240 2.155678 9.945887 5.813342 41 H 5.646076 9.351301 2.135781 9.736809 5.299490 42 H 1.077184 6.804298 4.890083 8.198324 3.140979 43 H 7.494792 1.076210 9.760309 2.939980 8.429561 44 H 3.124942 8.495856 5.741635 8.693365 1.076915 45 H 9.011423 2.729676 11.279773 2.155525 9.531966 46 H 7.459931 4.019056 8.763183 2.137852 7.239092 47 H 10.810567 5.065862 13.112107 3.397103 10.963979 48 H 9.577631 5.880653 11.040690 3.397269 9.060494 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111395 8.060217 7.485264 8.364350 33 H 5.683055 4.930842 6.780135 6.161299 6.991101 34 H 6.904055 6.389517 8.132971 7.699884 8.489134 35 H 6.154071 4.566834 7.078235 5.745382 6.907976 36 H 7.641035 6.261799 8.679117 7.487923 8.616826 37 H 6.509862 5.479128 7.585276 6.717491 7.680358 38 H 6.877187 5.237930 7.731417 6.311419 7.489400 39 H 8.691694 6.901291 9.567390 7.968605 9.250522 40 H 11.114505 10.187386 12.340972 11.509898 12.527417 41 H 11.112879 9.373160 12.032937 10.440336 11.731627 42 H 9.171214 8.561817 10.321306 9.782346 10.604331 43 H 2.918821 4.306082 4.251700 5.305731 5.288020 44 H 9.808534 8.415189 10.570423 9.286797 10.335013 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306412 3.327114 0.000000 34 H 9.856681 2.570083 1.773805 0.000000 35 H 8.143550 3.051623 4.220267 4.676698 0.000000 36 H 9.884979 2.508030 4.710709 4.521311 1.771463 37 H 8.978659 2.481897 4.887177 4.824641 1.768657 38 H 8.657711 4.021542 2.529936 3.476785 3.440755 39 H 10.394504 4.259545 4.486746 4.652166 3.443405 40 H 13.879119 4.514129 6.118356 4.702430 6.482713 41 H 12.867568 5.747761 6.554957 6.208625 5.499048 42 H 11.900093 4.686923 3.637223 2.543450 6.701533 43 H 6.622185 5.159573 4.588957 5.145638 5.893020 44 H 11.350366 6.844935 4.764531 5.173377 7.097594 45 H 4.571778 6.839153 5.867952 6.892890 6.635785 46 H 4.588670 5.532921 4.465455 5.913599 3.687753 47 H 2.665194 8.940583 7.656410 8.957657 8.102582 48 H 2.666931 8.006106 6.664033 8.250502 5.947611 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922972 4.784951 0.000000 39 H 3.028809 4.587621 2.402008 0.000000 40 H 5.014961 6.205164 5.974228 4.938198 0.000000 41 H 4.424294 6.190690 4.727862 2.497202 4.284115 42 H 6.213508 6.991145 4.555053 5.339335 4.215664 43 H 6.831302 5.669614 6.558454 8.232413 9.326653 44 H 7.099112 8.263962 3.743665 4.595566 6.582378 45 H 7.974356 6.750607 7.385392 9.197513 11.157806 46 H 5.407368 4.835829 4.356459 5.888421 9.426301 47 H 9.672791 8.510463 8.749154 10.620536 13.244711 48 H 7.710249 7.102948 6.418325 7.943962 11.844291 41 42 43 44 45 41 H 0.000000 42 H 6.129910 0.000000 43 H 10.389994 7.450762 0.000000 44 H 5.499765 4.153195 9.282444 0.000000 45 H 11.556344 9.167777 2.261195 10.224012 0.000000 46 H 8.355397 8.021548 4.768574 7.681507 4.279781 47 H 13.081436 11.122932 4.704107 11.483395 2.451529 48 H 10.377540 10.221835 6.322818 9.308948 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690129362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291799992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000213 -0.000003378 -0.000002109 2 9 0.000000182 -0.000003762 -0.000001351 3 9 0.000000350 -0.000000418 -0.000001686 4 8 -0.000000154 0.000001728 0.000000206 5 7 -0.000000710 -0.000002064 0.000002461 6 7 0.000000385 0.000000143 -0.000001165 7 7 -0.000000850 -0.000000197 0.000004069 8 7 -0.000001418 -0.000002330 0.000004640 9 7 -0.000000251 0.000005679 0.000001859 10 6 0.000000064 -0.000000523 0.000000084 11 6 0.000000504 -0.000000580 -0.000002072 12 6 -0.000000611 -0.000001907 0.000001344 13 6 0.000000129 -0.000000377 -0.000000629 14 6 0.000000890 0.000000950 -0.000003524 15 6 0.000000524 -0.000001018 -0.000001794 16 6 0.000000039 -0.000002137 -0.000001160 17 6 0.000000216 0.000001312 -0.000000472 18 6 0.000000087 -0.000000487 -0.000000999 19 6 0.000000325 -0.000002100 -0.000001563 20 6 0.000000109 0.000001265 -0.000000729 21 6 -0.000000826 -0.000003495 0.000003660 22 6 0.000000392 -0.000002653 -0.000001403 23 6 0.000000548 -0.000000372 -0.000001350 24 6 0.000000138 0.000000727 -0.000000333 25 6 -0.000001459 -0.000000754 0.000005187 26 6 0.000000240 0.000000081 -0.000000323 27 6 0.000000013 0.000002752 -0.000000100 28 6 -0.000000144 0.000001257 0.000000527 29 6 -0.000000059 0.000003940 0.000000763 30 6 -0.000000002 0.000003361 0.000000667 31 6 -0.000000108 0.000004542 0.000001450 32 1 0.000000643 -0.000002120 -0.000002800 33 1 -0.000000550 -0.000001698 0.000001657 34 1 -0.000000297 -0.000003470 0.000000534 35 1 0.000000814 0.000002335 -0.000002817 36 1 0.000001035 0.000001349 -0.000003646 37 1 0.000001270 0.000000796 -0.000004843 38 1 -0.000000348 0.000001394 0.000001948 39 1 0.000000156 0.000002682 0.000000049 40 1 0.000000412 -0.000003503 -0.000001944 41 1 0.000000227 0.000002681 -0.000000612 42 1 -0.000001016 -0.000004587 0.000002814 43 1 0.000000225 -0.000003472 -0.000001332 44 1 -0.000001557 0.000000334 0.000006155 45 1 0.000000124 -0.000001433 -0.000000738 46 1 0.000000205 0.000003210 0.000000051 47 1 -0.000000033 0.000000808 0.000000357 48 1 -0.000000068 0.000005507 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000059 Search for a local minimum. Step number 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= -2.73D-12 DEPred=-2.73D-11 R= 9.98D-02 Trust test= 9.98D-02 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00188 0.00264 0.00381 0.00407 0.00579 Eigenvalues --- 0.00821 0.00959 0.01205 0.01390 0.01585 Eigenvalues --- 0.01739 0.01848 0.01917 0.02104 0.02118 Eigenvalues --- 0.02180 0.02184 0.02191 0.02222 0.02225 Eigenvalues --- 0.02227 0.02239 0.02255 0.02262 0.02283 Eigenvalues --- 0.02294 0.02315 0.02317 0.02327 0.02335 Eigenvalues --- 0.02435 0.02504 0.02552 0.03077 0.03960 Eigenvalues --- 0.04762 0.04995 0.05150 0.05605 0.05675 Eigenvalues --- 0.05760 0.05839 0.05976 0.06150 0.06767 Eigenvalues --- 0.07693 0.08181 0.08359 0.09257 0.12846 Eigenvalues --- 0.14987 0.15301 0.15966 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16030 0.16123 0.16265 0.16603 0.17076 Eigenvalues --- 0.17755 0.19107 0.19670 0.21649 0.22055 Eigenvalues --- 0.22289 0.22961 0.23176 0.23944 0.24002 Eigenvalues --- 0.24469 0.24756 0.24827 0.24977 0.25043 Eigenvalues --- 0.25127 0.25364 0.25744 0.25871 0.27246 Eigenvalues --- 0.28280 0.28463 0.29604 0.30358 0.32068 Eigenvalues --- 0.32674 0.33538 0.33943 0.34550 0.34967 Eigenvalues --- 0.34978 0.35023 0.35184 0.35318 0.35839 Eigenvalues --- 0.35926 0.35935 0.36002 0.36030 0.36091 Eigenvalues --- 0.36154 0.36193 0.36368 0.36503 0.36575 Eigenvalues --- 0.36869 0.41387 0.42122 0.42590 0.42901 Eigenvalues --- 0.43480 0.44147 0.44901 0.46069 0.46391 Eigenvalues --- 0.47045 0.47274 0.47765 0.48075 0.48393 Eigenvalues --- 0.48745 0.49258 0.49971 0.50604 0.52812 Eigenvalues --- 0.53693 0.54050 0.55376 0.56971 0.60502 Eigenvalues --- 0.63478 0.66084 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.34206124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87570332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.367310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591638 2.605003 2 9 0 -3.552938 -0.920437 1.743603 3 9 0 -6.929930 -0.948413 -1.487211 4 8 0 -0.781896 0.294392 -1.226502 5 7 0 -2.161037 1.985837 0.795412 6 7 0 1.557120 -1.052901 0.243446 7 7 0 -1.950180 2.721876 -0.316308 8 7 0 -3.767397 3.465819 0.787313 9 7 0 8.635599 0.817444 -1.739837 10 6 0 -1.499671 -0.194229 -0.122513 11 6 0 -0.867842 -1.558430 0.270553 12 6 0 -1.360707 0.809226 1.041884 13 6 0 -2.968093 -0.399482 -0.485017 14 6 0 -0.773114 -2.485101 -0.938204 15 6 0 0.485776 -1.379702 0.890914 16 6 0 -3.928622 -0.755487 0.453842 17 6 0 -3.409843 -0.237399 -1.795164 18 6 0 2.648439 -0.944561 1.073028 19 6 0 -5.262025 -0.945809 0.152894 20 6 0 -4.739064 -0.419194 -2.150568 21 6 0 -3.254272 2.433123 1.428313 22 6 0 2.387832 -1.199271 2.391997 23 6 0 -5.642920 -0.770311 -1.165485 24 6 0 3.942544 -0.573194 0.491537 25 6 0 -2.938414 3.596707 -0.272069 26 6 0 5.117093 -0.566049 1.250326 27 6 0 4.007915 -0.215438 -0.858600 28 6 0 6.324076 -0.208093 0.682059 29 6 0 5.210714 0.143327 -1.437217 30 6 0 6.377857 0.149775 -0.668836 31 6 0 7.623585 0.518354 -1.260292 32 1 0 -1.528127 -1.995596 1.020881 33 1 0 -0.314373 1.100775 1.115747 34 1 0 -1.681929 0.381189 1.986593 35 1 0 -0.089568 -2.061826 -1.669577 36 1 0 -1.750886 -2.614206 -1.399431 37 1 0 -0.400416 -3.461582 -0.634103 38 1 0 -1.004127 1.236102 -1.314576 39 1 0 -2.679878 0.031737 -2.543819 40 1 0 -5.973354 -1.216740 0.917413 41 1 0 -5.075844 -0.292644 -3.168437 42 1 0 -3.625280 1.984724 2.334744 43 1 0 3.061753 -1.176729 3.230777 44 1 0 -3.056491 4.353956 -1.028625 45 1 0 5.093244 -0.849816 2.293108 46 1 0 3.098774 -0.222753 -1.441246 47 1 0 7.227967 -0.206504 1.273742 48 1 0 5.254319 0.419988 -2.480713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532020 4.239812 6.277806 0.000000 5 N 4.945836 3.359000 6.046696 2.975089 0.000000 6 N 2.557870 5.327355 8.662338 3.073587 4.833558 7 N 5.861048 4.480906 6.296026 2.843593 1.349866 8 N 7.011098 4.494410 5.887318 4.798605 2.184217 9 N 9.332587 12.795117 15.667411 9.445968 11.151681 10 C 3.793003 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549708 2.879239 6.364107 2.397009 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824992 14 C 3.953186 4.167455 6.369396 2.794418 4.992098 15 C 1.745063 4.153217 7.799627 2.982119 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279616 17 C 6.194921 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237573 9.914635 4.311617 5.638737 19 C 6.511296 2.334948 2.339200 4.848958 4.315495 20 C 7.345608 4.101550 2.349470 4.125807 4.594475 21 C 5.787867 3.381564 5.783210 4.211277 1.340071 22 C 1.711849 5.982551 10.096132 5.037037 5.778080 23 C 7.454658 3.585159 1.338515 4.976633 4.854377 24 C 3.973770 7.607266 11.057438 5.101441 6.625306 25 C 6.977973 4.984492 6.169837 4.057930 2.082963 26 C 4.699759 8.691280 12.360059 6.455471 7.725946 27 C 4.959935 8.027140 10.980385 4.830897 6.755542 28 C 6.070185 9.959403 13.450743 7.374953 8.764892 29 C 6.275319 9.383539 12.189734 5.998216 7.919734 30 C 6.752023 10.275500 13.378077 7.182894 8.855951 31 C 8.175698 11.662254 14.629001 8.408532 10.105358 32 H 2.792024 2.403778 6.047031 3.294182 4.037724 33 H 3.250943 3.868824 7.398659 2.520905 2.072708 34 H 3.180742 2.292149 6.432470 3.337899 2.055079 35 H 4.378743 4.994747 6.932784 2.495475 5.172111 36 H 4.823058 3.999363 5.441054 3.070633 5.113311 37 H 3.908731 4.695668 7.048288 3.821492 5.900650 38 H 5.136591 4.527644 6.317994 0.971577 2.520435 39 H 6.388166 4.477819 4.487767 2.325220 3.903609 40 H 6.927739 2.574646 2.601779 5.816453 4.980475 41 H 8.293886 5.180879 2.587313 4.749075 5.422146 42 H 5.646011 2.965577 5.842204 4.860507 2.124512 43 H 2.444681 6.784652 11.051935 6.066726 6.573459 44 H 7.932873 5.979208 6.582472 4.657574 3.120407 45 H 4.431692 8.663914 12.603858 6.943640 7.931496 46 H 4.881837 7.407786 10.055028 3.920861 6.127489 47 H 6.771006 10.814730 14.443661 8.405951 9.653422 48 H 7.094599 9.859481 12.301036 6.166418 8.256657 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004648 2.252489 0.000000 9 N 7.585280 10.849517 12.931925 0.000000 10 C 3.196125 2.957057 4.400717 10.313240 0.000000 11 C 2.477243 4.453862 5.823876 10.000092 1.553948 12 C 3.552286 2.418760 3.593668 10.376135 1.543390 13 C 4.629813 3.287474 4.147078 11.734614 1.526368 14 C 2.979510 5.374463 6.881612 10.003664 2.537978 15 C 1.293751 4.920794 6.448200 8.841262 2.524754 16 C 5.497826 4.074239 4.237525 12.850914 2.558710 17 C 5.430626 3.615929 4.528891 12.091668 2.539366 18 C 1.375108 6.043204 7.790765 6.845653 4.381682 19 C 6.820587 4.963908 4.700942 14.136317 3.846561 20 C 6.765709 4.583526 4.966750 13.437991 3.828483 21 C 6.058528 2.197211 1.319333 12.410343 3.519469 22 C 2.308199 6.444274 7.888277 7.757176 4.737674 23 C 7.342038 5.152942 5.027505 14.378003 4.311168 24 C 2.445796 6.799581 8.708863 5.379374 5.489844 25 C 6.488022 1.320565 1.351530 11.993182 4.057529 26 C 3.731520 7.950543 9.767523 4.820270 6.767903 27 C 2.814648 6.664893 8.758776 4.822746 5.556598 28 C 4.861065 8.834295 10.739951 3.501491 7.865021 29 C 4.195752 7.693098 9.828222 3.503691 6.846288 30 C 5.051554 8.723313 10.772311 2.586546 7.903940 31 C 6.444538 9.869326 11.942977 1.159134 9.221503 32 H 3.318408 4.921458 5.907277 10.901197 2.133795 33 H 2.983574 2.711940 4.198175 9.398757 2.148315 34 H 3.947988 3.294561 3.911827 10.978524 2.193776 35 H 2.718302 5.308203 7.079378 9.188235 2.805301 36 H 4.009940 5.448546 6.768668 10.944001 2.747711 37 H 3.225489 6.382626 7.832360 10.058940 3.485065 38 H 3.771863 2.024618 4.126164 9.658180 1.926766 39 H 5.186274 3.568068 4.906328 11.371181 2.703085 40 H 7.562348 5.763739 5.177791 14.987341 4.705402 41 H 7.497676 5.195358 5.611241 13.830288 4.698547 42 H 6.360658 3.221402 2.146714 12.972815 3.912054 43 H 3.347148 7.273267 8.611682 7.729908 5.745995 44 H 7.220642 2.096426 2.142850 12.235919 4.891903 45 H 4.092253 8.317203 9.970110 5.620736 7.052061 46 H 2.429821 5.952164 8.106561 5.641596 4.783886 47 H 5.825496 9.764326 11.602612 3.480166 8.838628 48 H 4.822834 7.866902 10.067196 3.484239 7.180164 11 12 13 14 15 11 C 0.000000 12 C 2.538437 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061556 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858314 4.479686 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376070 5.854062 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869317 5.811210 20 C 4.705959 4.807709 2.431211 4.633202 6.121450 21 C 4.792489 2.524274 3.430215 5.995454 5.367904 22 C 3.902427 4.461884 6.132113 4.768142 2.429738 23 C 5.048238 5.069987 2.784825 5.167899 6.493154 24 C 4.915215 5.508034 6.981457 5.285544 3.572003 25 C 5.581858 3.462035 4.001968 6.490042 6.151605 26 C 6.145260 6.625460 8.270997 6.570157 4.715963 27 C 5.181855 5.786526 6.988428 5.293009 4.101435 28 C 7.329149 7.760175 9.367129 7.627589 5.958358 29 C 6.539212 7.054994 8.251922 6.554681 5.483142 30 C 7.503371 7.952787 9.363881 7.625714 6.284007 31 C 8.874731 9.279123 10.659602 8.923510 7.692764 32 H 1.090909 2.809892 2.624654 2.155847 2.109982 33 H 2.844653 1.088702 3.443174 4.157843 2.616018 34 H 2.714710 1.085759 2.893530 4.194758 3.000032 35 H 2.150168 4.148584 3.528807 1.086877 2.711536 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728596 38 H 3.215683 2.421214 2.687093 3.747316 3.731813 39 H 3.705779 3.898970 2.123131 3.542348 4.879643 40 H 5.157657 5.039498 3.415598 5.665205 6.461240 41 H 5.579977 5.722164 3.413908 5.319238 6.970770 42 H 4.941487 2.860345 3.750651 6.231082 5.504979 43 H 4.934606 5.319156 7.125327 5.813643 3.485945 44 H 6.436952 4.441599 4.785237 7.210734 7.007647 45 H 6.334620 6.780227 8.538498 6.894178 4.845172 46 H 4.521983 5.207484 6.144305 4.512514 3.688531 47 H 8.268991 8.651635 10.348436 8.608252 6.854202 48 H 6.997461 7.504583 8.500730 6.866500 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740133 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401701 4.188877 6.810064 4.132184 4.811310 22 C 6.622008 7.215994 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589991 1.383475 1.382255 24 C 7.873367 7.707099 1.466545 9.218331 9.076054 25 C 4.522062 4.152401 7.324297 5.119981 4.785244 26 C 9.082689 9.060445 2.503789 10.443882 10.427439 27 C 8.062430 7.476682 2.472041 9.353521 8.844227 28 C 10.269837 10.044236 3.769026 11.621617 11.421971 29 C 9.376109 8.636381 3.748344 10.648612 9.991165 30 C 10.406893 9.859899 4.259134 11.720171 11.229657 31 C 11.747953 11.072208 5.686526 13.045299 12.430071 32 H 2.760757 3.816048 4.307098 3.974600 4.780507 33 H 4.116628 4.454891 3.600483 5.440115 5.705875 34 H 2.947709 4.203573 4.619989 4.235618 5.206034 35 H 4.577528 3.790585 4.033217 5.596536 4.954534 36 H 3.410571 2.925399 5.315527 4.185853 3.783054 37 H 4.577643 4.560710 4.306414 5.530256 5.511775 38 H 3.955553 2.861755 4.878236 5.004389 4.169969 39 H 3.341415 1.079707 6.513502 3.859449 2.144349 40 H 2.146760 3.858596 8.627491 1.078833 3.401773 41 H 3.827695 2.159742 8.836264 3.390063 1.079579 42 H 3.337449 4.694719 7.037911 4.003427 5.209354 43 H 7.533536 8.247666 2.209210 8.877611 9.507128 44 H 5.391171 4.668295 8.064580 5.860706 5.183895 45 H 9.207924 9.454709 2.733980 10.574561 10.798425 46 H 7.297908 6.518249 2.654314 8.542076 7.872320 47 H 11.200138 11.071682 4.642962 12.561958 12.449135 48 H 9.711836 8.716069 4.613207 10.926793 10.033989 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763971 8.793900 0.000000 24 C 7.855549 2.533940 9.729631 0.000000 25 C 2.084464 7.646408 5.213769 8.082002 0.000000 26 C 8.894181 3.025434 11.029767 1.398347 9.194423 27 C 8.061278 3.762842 9.671644 1.398261 7.945310 28 C 9.963818 4.404582 12.121820 2.416876 10.058856 29 C 9.225530 4.943087 10.895409 2.416971 8.927020 30 C 10.118776 5.206623 12.066164 2.792830 9.941412 31 C 11.367616 6.610791 13.329284 4.220242 11.045753 32 H 4.770652 4.224788 4.817991 5.677295 5.910539 33 H 3.242816 3.771066 6.090846 4.616617 3.878312 34 H 2.644688 4.384651 5.191435 5.897519 4.125514 35 H 6.310058 4.835069 5.723796 4.810859 6.487522 36 H 5.977611 5.788433 4.313075 6.336926 6.423130 37 H 6.866265 4.695706 5.916854 5.335836 7.509457 38 H 3.744256 5.583468 5.056316 5.568227 3.225018 39 H 4.677009 7.180485 3.364923 7.309980 4.235174 40 H 4.579948 8.490238 2.155678 9.945881 5.813346 41 H 5.646064 9.351303 2.135780 9.736809 5.299491 42 H 1.077185 6.804310 4.890061 8.198312 3.140979 43 H 7.494804 1.076210 9.760309 2.939980 8.429569 44 H 3.124941 8.495860 5.741642 8.693342 1.076915 45 H 9.011470 2.729680 11.279779 2.155525 9.532011 46 H 7.459841 4.019052 8.763166 2.137852 7.238983 47 H 10.810590 5.065865 13.112111 3.397103 10.963998 48 H 9.577542 5.880651 11.040673 3.397269 9.060382 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683066 4.930785 6.780135 6.161243 6.991071 34 H 6.904060 6.389477 8.132969 7.699842 8.489111 35 H 6.154063 4.566859 7.078230 5.745405 6.907985 36 H 7.641027 6.261819 8.679112 7.487942 8.616834 37 H 6.509845 5.479163 7.585266 6.717524 7.680370 38 H 6.877194 5.237886 7.731417 6.311374 7.489378 39 H 8.691700 6.901278 9.567393 7.968592 9.250517 40 H 11.114506 10.187372 12.340970 11.509884 12.527408 41 H 11.112883 9.373152 12.032940 10.440328 11.731624 42 H 9.171232 8.561766 10.321314 9.782291 10.604305 43 H 2.918825 4.306078 4.251702 5.305727 5.288018 44 H 9.808544 8.415112 10.570420 9.286712 10.334965 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142088 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306380 3.327117 0.000000 34 H 9.856656 2.570089 1.773806 0.000000 35 H 8.143560 3.051623 4.220262 4.676699 0.000000 36 H 9.884988 2.508029 4.710708 4.521316 1.771463 37 H 8.978674 2.481898 4.887174 4.824645 1.768657 38 H 8.657686 4.021543 2.529930 3.476781 3.440752 39 H 10.394498 4.259542 4.486745 4.652166 3.443402 40 H 13.879110 4.514129 6.118355 4.702430 6.482717 41 H 12.867565 5.747758 6.554956 6.208626 5.499049 42 H 11.900063 4.686922 3.637228 2.543453 6.701524 43 H 6.622183 5.159572 4.588965 5.145641 5.893020 44 H 11.350310 6.844938 4.764528 5.173378 7.097585 45 H 4.571779 6.839147 5.867990 6.892917 6.635765 46 H 4.588671 5.532925 4.465368 5.913539 3.687797 47 H 2.665194 8.940580 7.656424 8.957666 8.102571 48 H 2.666931 8.006109 6.663957 8.250446 5.947644 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922974 4.784950 0.000000 39 H 3.028807 4.587619 2.402015 0.000000 40 H 5.014969 6.205172 5.974230 4.938198 0.000000 41 H 4.424294 6.190690 4.727869 2.497203 4.284115 42 H 6.213500 6.991141 4.555043 5.339319 4.215643 43 H 6.831300 5.669608 6.558458 8.232417 9.326651 44 H 7.099111 8.263958 3.743658 4.595565 6.582385 45 H 7.974336 6.750569 7.385417 9.197523 11.157812 46 H 5.407402 4.835889 4.356386 5.888400 9.426281 47 H 9.672780 8.510442 8.749164 10.620543 13.244713 48 H 7.710279 7.102998 6.418261 7.943942 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389997 7.450777 0.000000 44 H 5.499770 4.153195 9.282451 0.000000 45 H 11.556352 9.167826 2.261206 10.224057 0.000000 46 H 8.355384 8.021469 4.768568 7.681393 4.279781 47 H 13.081442 11.122958 4.704111 11.483413 2.451530 48 H 10.377528 10.221757 6.322813 9.308825 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3697840722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3299511234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3335 2925. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000282 -0.000003526 -0.000002251 2 9 0.000000172 -0.000003758 -0.000001523 3 9 0.000000303 -0.000000441 -0.000001650 4 8 0.000000136 0.000001504 0.000000242 5 7 -0.000001013 -0.000001880 0.000002939 6 7 0.000000375 0.000000291 -0.000001295 7 7 -0.000000940 -0.000000425 0.000003788 8 7 -0.000001256 -0.000002774 0.000004717 9 7 -0.000000234 0.000005665 0.000001840 10 6 -0.000000022 -0.000000513 -0.000000099 11 6 0.000000411 -0.000000460 -0.000002019 12 6 -0.000000423 -0.000001941 0.000001421 13 6 -0.000000003 -0.000000396 -0.000000875 14 6 0.000000904 0.000000928 -0.000003590 15 6 0.000000444 -0.000001060 -0.000001597 16 6 0.000000252 -0.000002176 -0.000000909 17 6 0.000000247 0.000001273 -0.000000378 18 6 0.000000048 -0.000000758 -0.000001056 19 6 0.000000429 -0.000002143 -0.000001295 20 6 0.000000297 0.000001311 -0.000000751 21 6 -0.000000886 -0.000003492 0.000003604 22 6 0.000000315 -0.000002447 -0.000001222 23 6 0.000000328 -0.000000320 -0.000001697 24 6 0.000000253 0.000000760 -0.000000384 25 6 -0.000001490 -0.000000262 0.000005327 26 6 0.000000230 0.000000085 -0.000000213 27 6 0.000000115 0.000002802 -0.000000237 28 6 -0.000000100 0.000001288 0.000000556 29 6 -0.000000071 0.000003901 0.000000768 30 6 -0.000000022 0.000003394 0.000000471 31 6 -0.000000232 0.000004515 0.000001547 32 1 0.000000637 -0.000002069 -0.000002803 33 1 -0.000000476 -0.000001706 0.000001738 34 1 -0.000000338 -0.000003449 0.000000449 35 1 0.000000811 0.000002330 -0.000002803 36 1 0.000001054 0.000001371 -0.000003633 37 1 0.000001254 0.000000798 -0.000004812 38 1 -0.000000438 0.000001500 0.000001867 39 1 0.000000069 0.000002672 0.000000123 40 1 0.000000305 -0.000003526 -0.000001921 41 1 0.000000220 0.000002675 -0.000000609 42 1 -0.000000927 -0.000004489 0.000002659 43 1 0.000000218 -0.000003447 -0.000001326 44 1 -0.000001509 0.000000329 0.000006109 45 1 0.000000124 -0.000001392 -0.000000735 46 1 0.000000218 0.000003169 0.000000065 47 1 -0.000000010 0.000000835 0.000000386 48 1 -0.000000059 0.000005455 0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001977 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 0.000000081 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= -3.00D-11 DEPred=-1.37D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00150 0.00284 0.00339 0.00395 0.00587 Eigenvalues --- 0.00820 0.00947 0.01193 0.01392 0.01594 Eigenvalues --- 0.01763 0.01846 0.01919 0.02103 0.02118 Eigenvalues --- 0.02179 0.02184 0.02192 0.02221 0.02225 Eigenvalues --- 0.02228 0.02238 0.02255 0.02261 0.02284 Eigenvalues --- 0.02295 0.02316 0.02319 0.02326 0.02342 Eigenvalues --- 0.02434 0.02519 0.02580 0.03091 0.03986 Eigenvalues --- 0.04806 0.04975 0.05139 0.05607 0.05678 Eigenvalues --- 0.05763 0.05839 0.05969 0.06163 0.06772 Eigenvalues --- 0.07747 0.08170 0.08350 0.09256 0.12868 Eigenvalues --- 0.15146 0.15368 0.15966 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16023 0.16153 0.16224 0.16631 0.17085 Eigenvalues --- 0.17904 0.19115 0.19559 0.21966 0.22069 Eigenvalues --- 0.22324 0.22974 0.23216 0.23952 0.24063 Eigenvalues --- 0.24468 0.24766 0.24851 0.24978 0.25041 Eigenvalues --- 0.25143 0.25395 0.25853 0.25899 0.27268 Eigenvalues --- 0.28203 0.28421 0.29552 0.30335 0.32161 Eigenvalues --- 0.32636 0.33511 0.34000 0.34731 0.34969 Eigenvalues --- 0.34989 0.35035 0.35206 0.35350 0.35845 Eigenvalues --- 0.35931 0.35936 0.35997 0.36033 0.36092 Eigenvalues --- 0.36153 0.36267 0.36393 0.36511 0.36578 Eigenvalues --- 0.36887 0.41458 0.42117 0.42863 0.42916 Eigenvalues --- 0.43735 0.44029 0.45019 0.46088 0.46528 Eigenvalues --- 0.47030 0.47275 0.47885 0.48101 0.48410 Eigenvalues --- 0.48777 0.49325 0.50234 0.50739 0.52836 Eigenvalues --- 0.53691 0.54000 0.55627 0.56925 0.60264 Eigenvalues --- 0.63496 0.66014 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.41748524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50046223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92196 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09739 0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21519 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06792 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00001 0.00001 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 -0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00001 0.00001 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 0.00000 0.00000 -1.01600 D11 1.05723 0.00000 0.00000 0.00000 0.00000 1.05723 D12 3.12678 -0.00000 0.00000 0.00000 0.00000 3.12678 D13 1.96303 -0.00000 0.00000 0.00001 0.00001 1.96304 D14 -2.24693 0.00000 0.00000 0.00001 0.00001 -2.24692 D15 -0.17738 0.00000 0.00000 0.00001 0.00001 -0.17737 D16 -0.02224 0.00000 0.00000 -0.00000 -0.00000 -0.02224 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01437 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 -0.00000 -0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12802 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13135 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12831 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D30 -0.90734 -0.00000 0.00000 -0.00001 -0.00001 -0.90736 D31 1.24259 0.00000 0.00000 -0.00001 -0.00001 1.24258 D32 -2.99007 -0.00000 0.00000 -0.00001 -0.00001 -2.99009 D33 -2.96869 -0.00000 0.00000 -0.00001 -0.00001 -2.96870 D34 -0.81875 0.00000 0.00000 -0.00001 -0.00001 -0.81876 D35 1.23177 -0.00000 0.00000 -0.00001 -0.00001 1.23176 D36 1.18740 -0.00000 0.00000 -0.00001 -0.00001 1.18739 D37 -2.94585 0.00000 0.00000 -0.00001 -0.00001 -2.94586 D38 -0.89533 -0.00000 0.00000 -0.00001 -0.00001 -0.89534 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89685 0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25176 -0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85137 0.00000 0.00000 -0.00000 -0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19110 -0.00000 0.00000 -0.00001 -0.00001 1.19110 D51 -1.94834 -0.00000 0.00000 -0.00001 -0.00001 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 0.00000 0.00000 -3.06614 D57 -1.03557 0.00000 0.00000 -0.00000 -0.00000 -1.03557 D58 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02123 0.00000 0.00000 0.00000 0.00000 -1.02123 D63 1.85420 -0.00000 0.00000 -0.00003 -0.00003 1.85417 D64 -1.27729 -0.00000 0.00000 -0.00002 -0.00002 -1.27731 D65 -2.27058 -0.00000 0.00000 -0.00003 -0.00003 -2.27060 D66 0.88113 -0.00000 0.00000 -0.00002 -0.00002 0.88110 D67 -0.17736 -0.00000 0.00000 -0.00003 -0.00003 -0.17739 D68 2.97434 -0.00000 0.00000 -0.00002 -0.00002 2.97432 D69 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D70 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D71 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D72 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D73 3.14070 0.00000 0.00000 0.00000 0.00000 3.14071 D74 0.00607 -0.00000 0.00000 0.00000 0.00000 0.00607 D75 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D76 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D79 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D80 -3.13549 0.00000 0.00000 -0.00000 -0.00000 -3.13549 D81 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 0.00000 0.00000 0.00000 0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D89 -3.03547 -0.00000 0.00000 -0.00007 -0.00007 -3.03553 D90 0.10637 -0.00000 0.00000 -0.00007 -0.00007 0.10630 D91 0.11192 -0.00000 0.00000 -0.00007 -0.00007 0.11185 D92 -3.02943 -0.00000 0.00000 -0.00007 -0.00007 -3.02950 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.602785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591597 2.604999 2 9 0 -3.552944 -0.920479 1.743585 3 9 0 -6.929920 -0.948423 -1.487247 4 8 0 -0.781896 0.294428 -1.226483 5 7 0 -2.161069 1.985831 0.795449 6 7 0 1.557128 -1.052894 0.243437 7 7 0 -1.950210 2.721891 -0.316258 8 7 0 -3.767437 3.465803 0.787367 9 7 0 8.635630 0.817357 -1.739859 10 6 0 -1.499675 -0.194215 -0.122506 11 6 0 -0.867836 -1.558415 0.270546 12 6 0 -1.360730 0.809223 1.041908 13 6 0 -2.968093 -0.399475 -0.485022 14 6 0 -0.773104 -2.485075 -0.938220 15 6 0 0.485782 -1.379683 0.890907 16 6 0 -3.928623 -0.755508 0.453825 17 6 0 -3.409838 -0.237371 -1.795168 18 6 0 2.648445 -0.944542 1.073021 19 6 0 -5.262023 -0.945836 0.152867 20 6 0 -4.739056 -0.419171 -2.150583 21 6 0 -3.254309 2.433100 1.428352 22 6 0 2.387833 -1.199230 2.391993 23 6 0 -5.642913 -0.770316 -1.165511 24 6 0 3.942555 -0.573191 0.491528 25 6 0 -2.938448 3.596717 -0.272008 26 6 0 5.117087 -0.565960 1.250341 27 6 0 4.007947 -0.215542 -0.858637 28 6 0 6.324075 -0.208026 0.682071 29 6 0 5.210751 0.143200 -1.437257 30 6 0 6.377878 0.149733 -0.668852 31 6 0 7.623611 0.518287 -1.260311 32 1 0 -1.528117 -1.995592 1.020871 33 1 0 -0.314399 1.100780 1.115787 34 1 0 -1.681958 0.381167 1.986605 35 1 0 -0.089563 -2.061790 -1.669591 36 1 0 -1.750877 -2.614183 -1.399444 37 1 0 -0.400399 -3.461556 -0.634128 38 1 0 -1.004135 1.236137 -1.314546 39 1 0 -2.679872 0.031788 -2.543814 40 1 0 -5.973353 -1.216788 0.917377 41 1 0 -5.075831 -0.292603 -3.168451 42 1 0 -3.625319 1.984686 2.334775 43 1 0 3.061752 -1.176681 3.230774 44 1 0 -3.056526 4.353978 -1.028552 45 1 0 5.093222 -0.849637 2.293147 46 1 0 3.098819 -0.222921 -1.441302 47 1 0 7.227953 -0.206369 1.273774 48 1 0 5.254374 0.419776 -2.480775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.531998 4.239812 6.277808 0.000000 5 N 4.945806 3.359005 6.046692 2.975092 0.000000 6 N 2.557870 5.327365 8.662342 3.073593 4.833586 7 N 5.861015 4.480911 6.296024 2.843597 1.349866 8 N 7.011068 4.494422 5.887322 4.798611 2.184216 9 N 9.332588 12.795147 15.667422 9.445994 11.151763 10 C 3.792988 2.868043 5.649681 1.404544 2.456153 11 C 2.832064 3.128356 6.341198 2.383591 3.809154 12 C 3.549681 2.879239 6.364104 2.397011 1.444192 13 C 4.968297 2.362241 4.123332 2.410545 2.824993 14 C 3.953197 4.167439 6.369388 2.794424 4.992099 15 C 1.745063 4.153220 7.799630 2.982112 4.282712 16 C 5.203663 1.353452 3.579491 3.718561 3.279618 17 C 6.194916 3.606923 3.604356 2.740857 3.635018 18 C 2.534962 6.237584 9.914638 4.311612 5.638754 19 C 6.511297 2.334948 2.339200 4.848959 4.315496 20 C 7.345606 4.101551 2.349470 4.125809 4.594470 21 C 5.787840 3.381574 5.783210 4.211282 1.340071 22 C 1.711849 5.982555 10.096135 5.037020 5.778069 23 C 7.454659 3.585159 1.338515 4.976634 4.854375 24 C 3.973771 7.607283 11.057443 5.101446 6.625344 25 C 6.977941 4.984503 6.169841 4.057937 2.082963 26 C 4.699757 8.691283 12.360058 6.455457 7.725938 27 C 4.959939 8.027177 10.980401 4.830940 6.755650 28 C 6.070184 9.959413 13.450744 7.374948 8.764903 29 C 6.275321 9.383577 12.189751 5.998259 7.919848 30 C 6.752024 10.275526 13.378087 7.182914 8.856018 31 C 8.175699 11.662282 14.629012 8.408555 10.105434 32 H 2.792025 2.403770 6.047040 3.294182 4.037719 33 H 3.250902 3.868823 7.398657 2.520910 2.072708 34 H 3.180723 2.292145 6.432461 3.337900 2.055078 35 H 4.378753 4.994734 6.932771 2.495482 5.172117 36 H 4.823066 3.999339 5.441043 3.070644 5.113310 37 H 3.908751 4.695650 7.048283 3.821497 5.900650 38 H 5.136565 4.527647 6.317994 0.971577 2.520440 39 H 6.388158 4.477819 4.487767 2.325222 3.903604 40 H 6.927742 2.574646 2.601779 5.816454 4.980477 41 H 8.293885 5.180879 2.587313 4.749077 5.422141 42 H 5.645989 2.965590 5.842206 4.860513 2.124512 43 H 2.444681 6.784657 11.051938 6.066707 6.573443 44 H 7.932840 5.979219 6.582479 4.657581 3.120407 45 H 4.431689 8.663903 12.603852 6.943608 7.931438 46 H 4.881843 7.407837 10.055052 3.920937 6.127647 47 H 6.771003 10.814731 14.443657 8.405936 9.653407 48 H 7.094603 9.859530 12.301060 6.166482 8.256812 6 7 8 9 10 6 N 0.000000 7 N 5.183019 0.000000 8 N 7.004675 2.252489 0.000000 9 N 7.585281 10.849604 12.932022 0.000000 10 C 3.196137 2.957059 4.400721 10.313269 0.000000 11 C 2.477244 4.453863 5.823878 10.000094 1.553948 12 C 3.552314 2.418760 3.593668 10.376199 1.543391 13 C 4.629820 3.287476 4.147084 11.734636 1.526369 14 C 2.979503 5.374468 6.881615 10.003647 2.537978 15 C 1.293751 4.920794 6.448204 8.841263 2.524754 16 C 5.497833 4.074242 4.237534 12.850938 2.558710 17 C 5.430630 3.615926 4.528892 12.091684 2.539367 18 C 1.375108 6.043216 7.790782 6.845653 4.381686 19 C 6.820593 4.963910 4.700950 14.136337 3.846560 20 C 6.765713 4.583522 4.966751 13.438002 3.828483 21 C 6.058556 2.197211 1.319333 12.410432 3.519472 22 C 2.308199 6.444256 7.888264 7.757177 4.737667 23 C 7.342042 5.152940 5.027509 14.378017 4.311168 24 C 2.445797 6.799615 8.708901 5.379374 5.489857 25 C 6.488048 1.320565 1.351530 11.993278 4.057534 26 C 3.731524 7.950527 9.767508 4.820270 6.767898 27 C 2.814647 6.665008 8.758894 4.822746 5.556640 28 C 4.861068 8.834301 10.739959 3.501492 7.865024 29 C 4.195752 7.693222 9.828352 3.503691 6.846331 30 C 5.051555 8.723381 10.772387 2.586546 7.903964 31 C 6.444539 9.869406 11.943065 1.159134 9.221530 32 H 3.318406 4.921456 5.907277 10.901195 2.133795 33 H 2.983609 2.711943 4.198174 9.398833 2.148316 34 H 3.948019 3.294560 3.911825 10.978590 2.193774 35 H 2.718297 5.308212 7.079384 9.188222 2.805302 36 H 4.009935 5.448551 6.768669 10.943988 2.747711 37 H 3.225474 6.382630 7.832362 10.058904 3.485065 38 H 3.771875 2.024624 4.126171 9.658226 1.926766 39 H 5.186277 3.568062 4.906325 11.371194 2.703086 40 H 7.562354 5.763742 5.177802 14.987362 4.705402 41 H 7.497678 5.195352 5.611239 13.830295 4.698548 42 H 6.360687 3.221403 2.146713 12.972901 3.912058 43 H 3.347149 7.273244 8.611662 7.729909 5.745986 44 H 7.220666 2.096426 2.142850 12.236018 4.891907 45 H 4.092259 8.317136 9.970039 5.620735 7.052039 46 H 2.429817 5.952339 8.106733 5.641594 4.783952 47 H 5.825500 9.764302 11.602587 3.480166 8.838622 48 H 4.822832 7.867077 10.067377 3.484239 7.180222 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480401 0.000000 16 C 3.169648 3.064033 1.389536 3.858302 4.479688 17 C 3.531871 3.652835 1.392085 3.569160 4.867827 18 C 3.658556 4.376088 5.854067 4.257385 2.213509 19 C 4.438241 4.369292 2.442852 4.869304 5.811213 20 C 4.705963 4.807706 2.431211 4.633202 6.121452 21 C 4.792490 2.524273 3.430219 5.995455 5.367909 22 C 3.902427 4.461877 6.132110 4.768149 2.429738 23 C 5.048240 5.069984 2.784825 5.167892 6.493157 24 C 4.915217 5.508068 6.981467 5.285538 3.572004 25 C 5.581862 3.462035 4.001975 6.490049 6.151608 26 C 6.145264 6.625458 8.270994 6.570171 4.715965 27 C 5.181855 5.786615 6.988459 5.292973 4.101436 28 C 7.329153 7.760188 9.367132 7.627598 5.958360 29 C 6.539213 7.055084 8.251954 6.554647 5.483143 30 C 7.503373 7.952841 9.363899 7.625701 6.284008 31 C 8.874733 9.279183 10.659623 8.923494 7.692765 32 H 1.090909 2.809884 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157849 2.616020 34 H 2.714707 1.085759 2.893525 4.194754 3.000042 35 H 2.150169 4.148591 3.528800 1.086877 2.711538 36 H 2.164087 4.222810 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728596 38 H 3.215683 2.421217 2.687094 3.747321 3.731808 39 H 3.705785 3.898967 2.123131 3.542357 4.879644 40 H 5.157655 5.039496 3.415598 5.665190 6.461243 41 H 5.579983 5.722160 3.413908 5.319241 6.970773 42 H 4.941489 2.860346 3.750657 6.231082 5.504987 43 H 4.934606 5.319145 7.125323 5.813650 3.485945 44 H 6.436956 4.441600 4.785244 7.210743 7.007648 45 H 6.334626 6.780185 8.538482 6.894213 4.845176 46 H 4.521982 5.207613 6.144353 4.512452 3.688531 47 H 8.268995 8.651628 10.348430 8.608271 6.854204 48 H 6.997460 7.504702 8.500774 6.866449 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188876 6.810083 4.132189 4.811309 22 C 6.622009 7.215989 1.368383 7.974848 8.487405 23 C 2.358233 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707103 1.466546 9.218341 9.076058 25 C 4.522072 4.152403 7.324309 5.119990 4.785246 26 C 9.082689 9.060439 2.503790 10.443883 10.427434 27 C 8.062461 7.476705 2.472042 9.353546 8.844244 28 C 10.269842 10.044235 3.769026 11.621622 11.421969 29 C 9.376142 8.636405 3.748345 10.648638 9.991184 30 C 10.406913 9.859911 4.259135 11.720188 11.229666 31 C 11.747976 11.072222 5.686527 13.045317 12.430082 32 H 2.760758 3.816058 4.307098 3.974604 4.780518 33 H 4.116626 4.454891 3.600502 5.440114 5.705875 34 H 2.947702 4.203567 4.620015 4.235611 5.206027 35 H 4.577516 3.790581 4.033218 5.596521 4.954526 36 H 3.410551 2.925404 5.315526 4.185834 3.783054 37 H 4.577631 4.560714 4.306409 5.530244 5.511777 38 H 3.955555 2.861753 4.878235 5.004390 4.169968 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858597 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337458 4.694720 7.037933 4.003434 5.209354 43 H 7.533537 8.247660 2.209211 8.877615 9.507125 44 H 5.391181 4.668298 8.064590 5.860716 5.183899 45 H 9.207913 9.454694 2.733981 10.574552 10.798413 46 H 7.297952 6.518286 2.654316 8.542111 7.872349 47 H 11.200136 11.071674 4.642962 12.561956 12.449128 48 H 9.711879 8.716104 4.613208 10.926828 10.034016 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763972 8.793901 0.000000 24 C 7.855588 2.533940 9.729637 0.000000 25 C 2.084465 7.646390 5.213775 8.082037 0.000000 26 C 8.894173 3.025430 11.029765 1.398348 9.194404 27 C 8.061389 3.762846 9.671663 1.398261 7.945430 28 C 9.963831 4.404579 12.121821 2.416877 10.058860 29 C 9.225649 4.943090 10.895430 2.416971 8.927152 30 C 10.118847 5.206624 12.066176 2.792830 9.941485 31 C 11.367698 6.610791 13.329297 4.220242 11.045840 32 H 4.770649 4.224788 4.818000 5.677294 5.910541 33 H 3.242814 3.771049 6.090844 4.616658 3.878312 34 H 2.644685 4.384655 5.191427 5.897559 4.125513 35 H 6.310063 4.835077 5.723784 4.810856 6.487533 36 H 5.977608 5.788438 4.313064 6.336922 6.423138 37 H 6.866264 4.695718 5.916849 5.335822 7.509463 38 H 3.744261 5.583449 5.056316 5.568241 3.225026 39 H 4.677005 7.180476 3.364922 7.309982 4.235172 40 H 4.579954 8.490244 2.155679 9.945893 5.813356 41 H 5.646060 9.351300 2.135780 9.736810 5.299490 42 H 1.077184 6.804307 4.890064 8.198354 3.140979 43 H 7.494790 1.076210 9.760311 2.939980 8.429544 44 H 3.124942 8.495840 5.741649 8.693374 1.076915 45 H 9.011410 2.729673 11.279770 2.155526 9.531936 46 H 7.460000 4.019059 8.763195 2.137852 7.239163 47 H 10.810574 5.065860 13.112107 3.397103 10.963969 48 H 9.577704 5.880655 11.040702 3.397269 9.060570 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111394 8.060217 7.485263 8.364349 33 H 5.683060 4.930896 6.780149 6.161354 6.991137 34 H 6.904068 6.389561 8.132990 7.699929 8.489169 35 H 6.154081 4.566823 7.078242 5.745371 6.907974 36 H 7.641041 6.261789 8.679121 7.487914 8.616824 37 H 6.509865 5.479099 7.585274 6.717461 7.680342 38 H 6.877177 5.237957 7.731413 6.311448 7.489414 39 H 8.691691 6.901299 9.567388 7.968615 9.250526 40 H 11.114509 10.187398 12.340977 11.509911 12.527427 41 H 11.112877 9.373165 12.032936 10.440342 11.731629 42 H 9.171229 8.561871 10.321330 9.782404 10.604375 43 H 2.918818 4.306084 4.251698 5.305733 5.288020 44 H 9.808521 8.415234 10.570420 9.286849 10.335039 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306452 3.327107 0.000000 34 H 9.856718 2.570077 1.773806 0.000000 35 H 8.143547 3.051623 4.220276 4.676701 0.000000 36 H 9.884976 2.508027 4.710712 4.521306 1.771462 37 H 8.978641 2.481897 4.887177 4.824640 1.768657 38 H 8.657728 4.021543 2.529936 3.476783 3.440759 39 H 10.394510 4.259553 4.486746 4.652161 3.443404 40 H 13.879130 4.514131 6.118353 4.702423 6.482701 41 H 12.867571 5.747771 6.554956 6.208619 5.499043 42 H 11.900143 4.686920 3.637226 2.543451 6.701528 43 H 6.622184 5.159572 4.588943 5.145643 5.893028 44 H 11.350399 6.844940 4.764529 5.173377 7.097596 45 H 4.571778 6.839154 5.867936 6.892889 6.635802 46 H 4.588670 5.532919 4.465529 5.913654 3.687728 47 H 2.665195 8.940583 7.656414 8.957670 8.102594 48 H 2.666931 8.006104 6.664102 8.250556 5.947592 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784954 0.000000 39 H 3.028824 4.587630 2.402010 0.000000 40 H 5.014945 6.205156 5.974232 4.938198 0.000000 41 H 4.424301 6.190697 4.727866 2.497203 4.284116 42 H 6.213495 6.991140 4.555049 5.339318 4.215652 43 H 6.831305 5.669621 6.558435 8.232407 9.326658 44 H 7.099122 8.263966 3.743665 4.595565 6.582397 45 H 7.974368 6.750624 7.385369 9.197505 11.157806 46 H 5.407350 4.835785 4.356507 5.888436 9.426317 47 H 9.672799 8.510469 8.749143 10.620532 13.244714 48 H 7.710234 7.102907 6.418369 7.943976 11.844307 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389993 7.450770 0.000000 44 H 5.499770 4.153195 9.282423 0.000000 45 H 11.556340 9.167773 2.261188 10.223976 0.000000 46 H 8.355406 8.021615 4.768578 7.681577 4.279782 47 H 13.081434 11.122947 4.704103 11.483378 2.451528 48 H 10.377549 10.221907 6.322820 9.309025 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891834 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683474432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285145081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2797 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000277 -0.000003294 -0.000002043 2 9 0.000000094 -0.000003830 -0.000001333 3 9 0.000000449 -0.000000422 -0.000001645 4 8 -0.000000125 0.000001612 0.000000530 5 7 -0.000000580 -0.000002067 0.000002323 6 7 0.000000412 0.000000206 -0.000001213 7 7 -0.000000694 -0.000000254 0.000004137 8 7 -0.000001323 -0.000002046 0.000004776 9 7 -0.000000218 0.000005683 0.000001855 10 6 -0.000000023 -0.000000408 -0.000000008 11 6 0.000000572 -0.000000773 -0.000002220 12 6 -0.000000463 -0.000001814 0.000001182 13 6 0.000000188 -0.000000345 -0.000000569 14 6 0.000000908 0.000001073 -0.000003387 15 6 0.000000411 -0.000001163 -0.000001794 16 6 0.000000005 -0.000002127 -0.000001255 17 6 0.000000163 0.000001294 -0.000000455 18 6 0.000000199 -0.000000394 -0.000000993 19 6 0.000000350 -0.000002117 -0.000001602 20 6 0.000000134 0.000001300 -0.000000705 21 6 -0.000001000 -0.000003191 0.000003458 22 6 0.000000363 -0.000002715 -0.000001504 23 6 0.000000405 -0.000000391 -0.000001259 24 6 0.000000084 0.000000727 -0.000000411 25 6 -0.000001691 -0.000001132 0.000005196 26 6 0.000000079 0.000000093 -0.000000394 27 6 0.000000029 0.000002658 0.000000209 28 6 -0.000000006 0.000001300 0.000000267 29 6 -0.000000004 0.000003994 0.000000747 30 6 -0.000000051 0.000003276 0.000000847 31 6 -0.000000079 0.000004583 0.000001437 32 1 0.000000579 -0.000002047 -0.000002813 33 1 -0.000000574 -0.000001670 0.000001661 34 1 -0.000000240 -0.000003480 0.000000591 35 1 0.000000857 0.000002382 -0.000002843 36 1 0.000001014 0.000001352 -0.000003678 37 1 0.000001297 0.000000775 -0.000004832 38 1 -0.000000382 0.000001411 0.000001929 39 1 0.000000168 0.000002654 -0.000000001 40 1 0.000000374 -0.000003486 -0.000001999 41 1 0.000000272 0.000002661 -0.000000597 42 1 -0.000001029 -0.000004743 0.000002851 43 1 0.000000179 -0.000003516 -0.000001361 44 1 -0.000001544 0.000000296 0.000006224 45 1 0.000000110 -0.000001453 -0.000000728 46 1 0.000000129 0.000003225 0.000000050 47 1 -0.000000056 0.000000819 0.000000295 48 1 -0.000000023 0.000005502 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000088 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= 2.73D-11 DEPred=-2.60D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00195 0.00248 0.00373 0.00392 0.00581 Eigenvalues --- 0.00824 0.00937 0.01178 0.01398 0.01590 Eigenvalues --- 0.01725 0.01848 0.01922 0.02104 0.02118 Eigenvalues --- 0.02180 0.02185 0.02195 0.02222 0.02226 Eigenvalues --- 0.02228 0.02239 0.02255 0.02261 0.02284 Eigenvalues --- 0.02293 0.02316 0.02319 0.02330 0.02400 Eigenvalues --- 0.02448 0.02515 0.02567 0.03114 0.03975 Eigenvalues --- 0.04837 0.05027 0.05141 0.05605 0.05681 Eigenvalues --- 0.05762 0.05866 0.06010 0.06186 0.06782 Eigenvalues --- 0.07776 0.08144 0.08397 0.09260 0.12848 Eigenvalues --- 0.15066 0.15296 0.15968 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16009 Eigenvalues --- 0.16021 0.16109 0.16222 0.16633 0.17075 Eigenvalues --- 0.17780 0.19168 0.19696 0.21772 0.22073 Eigenvalues --- 0.22304 0.22973 0.23198 0.23950 0.24027 Eigenvalues --- 0.24486 0.24771 0.24804 0.24988 0.25034 Eigenvalues --- 0.25133 0.25417 0.25721 0.25899 0.27244 Eigenvalues --- 0.28167 0.28468 0.29592 0.30241 0.32293 Eigenvalues --- 0.32713 0.33532 0.34038 0.34709 0.34967 Eigenvalues --- 0.34989 0.35041 0.35199 0.35365 0.35847 Eigenvalues --- 0.35933 0.35935 0.35992 0.36032 0.36101 Eigenvalues --- 0.36154 0.36202 0.36391 0.36503 0.36615 Eigenvalues --- 0.36962 0.41426 0.42114 0.42854 0.42904 Eigenvalues --- 0.43592 0.44232 0.44942 0.46086 0.46523 Eigenvalues --- 0.46978 0.47259 0.47854 0.48084 0.48397 Eigenvalues --- 0.48849 0.49302 0.49873 0.50739 0.52760 Eigenvalues --- 0.53733 0.54111 0.55549 0.56868 0.60471 Eigenvalues --- 0.63550 0.66020 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.21454728D-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= 1.95474879D-03 Quartic linear search produced a step of -0.73314. Iteration 1 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 -0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83401 0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 -0.00000 2.09235 A4 1.91177 0.00000 -0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 0.00000 2.26976 A6 1.95538 0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 0.00000 -0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 -0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 -0.00000 0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 0.00000 2.11866 A38 2.17793 0.00000 -0.00000 0.00000 -0.00000 2.17793 A39 2.07512 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-0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 -0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06792 A61 2.08431 -0.00000 -0.00000 0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 -0.00000 0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 -0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 -0.00000 0.00000 -0.00000 2.15497 A69 2.10837 0.00000 -0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 -0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 -0.00000 0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A76 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0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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=-3.191761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591619 2.605003 2 9 0 -3.552941 -0.920450 1.743597 3 9 0 -6.929926 -0.948418 -1.487225 4 8 0 -0.781896 0.294402 -1.226496 5 7 0 -2.161047 1.985834 0.795423 6 7 0 1.557123 -1.052900 0.243443 7 7 0 -1.950189 2.721880 -0.316293 8 7 0 -3.767405 3.465818 0.787333 9 7 0 8.635608 0.817417 -1.739845 10 6 0 -1.499673 -0.194226 -0.122511 11 6 0 -0.867840 -1.558426 0.270552 12 6 0 -1.360715 0.809223 1.041891 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773111 -2.485095 -0.938207 15 6 0 0.485778 -1.379696 0.890912 16 6 0 -3.928623 -0.755494 0.453836 17 6 0 -3.409841 -0.237393 -1.795167 18 6 0 2.648440 -0.944553 1.073026 19 6 0 -5.262025 -0.945818 0.152884 20 6 0 -4.739061 -0.419190 -2.150575 21 6 0 -3.254281 2.433118 1.428327 22 6 0 2.387832 -1.199250 2.391997 23 6 0 -5.642918 -0.770315 -1.165495 24 6 0 3.942547 -0.573192 0.491534 25 6 0 -2.938422 3.596712 -0.272048 26 6 0 5.117092 -0.566028 1.250328 27 6 0 4.007924 -0.215462 -0.858610 28 6 0 6.324077 -0.208079 0.682061 29 6 0 5.210724 0.143295 -1.437228 30 6 0 6.377864 0.149762 -0.668841 31 6 0 7.623593 0.518333 -1.260298 32 1 0 -1.528124 -1.995595 1.020879 33 1 0 -0.314382 1.100775 1.115761 34 1 0 -1.681941 0.381181 1.986596 35 1 0 -0.089568 -2.061818 -1.669581 36 1 0 -1.750884 -2.614203 -1.399431 37 1 0 -0.400410 -3.461575 -0.634107 38 1 0 -1.004131 1.236111 -1.314568 39 1 0 -2.679875 0.031750 -2.543818 40 1 0 -5.973355 -1.216755 0.917400 41 1 0 -5.075839 -0.292635 -3.168443 42 1 0 -3.625289 1.984716 2.334756 43 1 0 3.061751 -1.176701 3.230777 44 1 0 -3.056498 4.353965 -1.028600 45 1 0 5.093239 -0.849775 2.293116 46 1 0 3.098786 -0.222792 -1.441261 47 1 0 7.227965 -0.206475 1.273749 48 1 0 5.254334 0.419935 -2.480729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945821 3.359001 6.046696 2.975090 0.000000 6 N 2.557870 5.327359 8.662340 3.073589 4.833568 7 N 5.861032 4.480907 6.296027 2.843595 1.349866 8 N 7.011083 4.494417 5.887328 4.798609 2.184216 9 N 9.332587 12.795127 15.667414 9.445975 11.151706 10 C 3.792996 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549695 2.879239 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953191 4.167450 6.369393 2.794421 4.992099 15 C 1.745062 4.153219 7.799629 2.982116 4.282708 16 C 5.203664 1.353452 3.579491 3.718560 3.279617 17 C 6.194918 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237578 9.914636 4.311614 5.638741 19 C 6.511296 2.334948 2.339200 4.848958 4.315496 20 C 7.345606 4.101551 2.349470 4.125808 4.594475 21 C 5.787853 3.381569 5.783217 4.211280 1.340071 22 C 1.711849 5.982552 10.096133 5.037029 5.778072 23 C 7.454658 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607272 11.057439 5.101442 6.625317 25 C 6.977958 4.984497 6.169844 4.057934 2.082963 26 C 4.699758 8.691283 12.360060 6.455467 7.725947 27 C 4.959936 8.027152 10.980389 4.830908 6.755571 28 C 6.070184 9.959408 13.450744 7.374952 8.764898 29 C 6.275319 9.383551 12.189739 5.998227 7.919766 30 C 6.752023 10.275509 13.378080 7.182900 8.855971 31 C 8.175698 11.662264 14.629005 8.408539 10.105381 32 H 2.792024 2.403776 6.047035 3.294182 4.037722 33 H 3.250923 3.868823 7.398659 2.520907 2.072708 34 H 3.180733 2.292146 6.432466 3.337899 2.055078 35 H 4.378748 4.994742 6.932778 2.495478 5.172113 36 H 4.823061 3.999354 5.441050 3.070639 5.113312 37 H 3.908739 4.695663 7.048288 3.821494 5.900650 38 H 5.136580 4.527645 6.317993 0.971577 2.520437 39 H 6.388162 4.477819 4.487767 2.325221 3.903609 40 H 6.927741 2.574646 2.601779 5.816454 4.980476 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.645999 2.965585 5.842212 4.860512 2.124512 43 H 2.444681 6.784654 11.051936 6.066717 6.573447 44 H 7.932857 5.979213 6.582481 4.657578 3.120407 45 H 4.431690 8.663913 12.603857 6.943632 7.931483 46 H 4.881839 7.407801 10.055034 3.920880 6.127530 47 H 6.771005 10.814733 14.443661 8.405948 9.653422 48 H 7.094600 9.859496 12.301043 6.166436 8.256700 6 7 8 9 10 6 N 0.000000 7 N 5.183002 0.000000 8 N 7.004657 2.252489 0.000000 9 N 7.585280 10.849543 12.931952 0.000000 10 C 3.196129 2.957058 4.400721 10.313249 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552295 2.418760 3.593668 10.376156 1.543390 13 C 4.629816 3.287476 4.147085 11.734621 1.526369 14 C 2.979508 5.374466 6.881616 10.003660 2.537978 15 C 1.293751 4.920793 6.448201 8.841262 2.524754 16 C 5.497829 4.074240 4.237533 12.850922 2.558710 17 C 5.430627 3.615930 4.528899 12.091672 2.539367 18 C 1.375108 6.043205 7.790767 6.845653 4.381683 19 C 6.820590 4.963909 4.700951 14.136323 3.846561 20 C 6.765710 4.583526 4.966759 13.437993 3.828483 21 C 6.058537 2.197211 1.319333 12.410369 3.519472 22 C 2.308199 6.444263 7.888266 7.757176 4.737670 23 C 7.342040 5.152942 5.027515 14.378007 4.311168 24 C 2.445796 6.799590 8.708872 5.379374 5.489848 25 C 6.488031 1.320565 1.351530 11.993209 4.057533 26 C 3.731521 7.950541 9.767519 4.820271 6.767903 27 C 2.814649 6.664923 8.758806 4.822746 5.556610 28 C 4.861066 8.834300 10.739954 3.501492 7.865023 29 C 4.195753 7.693132 9.828257 3.503690 6.846301 30 C 5.051555 8.723333 10.772332 2.586546 7.903948 31 C 6.444538 9.869350 11.943002 1.159134 9.221512 32 H 3.318407 4.921457 5.907279 10.901196 2.133795 33 H 2.983586 2.711941 4.198174 9.398782 2.148315 34 H 3.948000 3.294560 3.911825 10.978546 2.193775 35 H 2.718301 5.308207 7.079383 9.188233 2.805302 36 H 4.009939 5.448549 6.768674 10.943999 2.747712 37 H 3.225483 6.382628 7.832363 10.058928 3.485065 38 H 3.771868 2.024621 4.126168 9.658195 1.926766 39 H 5.186274 3.568068 4.906334 11.371183 2.703085 40 H 7.562351 5.763740 5.177801 14.987348 4.705402 41 H 7.497676 5.195358 5.611250 13.830289 4.698547 42 H 6.360668 3.221403 2.146713 12.972840 3.912058 43 H 3.347149 7.273252 8.611665 7.729907 5.745989 44 H 7.220649 2.096426 2.142850 12.235946 4.891906 45 H 4.092254 8.317188 9.970092 5.620737 7.052056 46 H 2.429821 5.952209 8.106605 5.641594 4.783904 47 H 5.825497 9.764323 11.602607 3.480167 8.838628 48 H 4.822834 7.866949 10.067244 3.484238 7.180181 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480401 0.000000 16 C 3.169651 3.064034 1.389536 3.858310 4.479687 17 C 3.531868 3.652838 1.392085 3.569158 4.867826 18 C 3.658556 4.376075 5.854064 4.257387 2.213509 19 C 4.438243 4.369293 2.442852 4.869313 5.811211 20 C 4.705961 4.807708 2.431211 4.633202 6.121450 21 C 4.792490 2.524273 3.430221 5.995457 5.367905 22 C 3.902427 4.461878 6.132111 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167896 6.493156 24 C 4.915216 5.508045 6.981460 5.285543 3.572003 25 C 5.581861 3.462035 4.001975 6.490048 6.151606 26 C 6.145261 6.625462 8.270997 6.570160 4.715963 27 C 5.181856 5.786551 6.988437 5.293001 4.101436 28 C 7.329150 7.760181 9.367131 7.627591 5.958359 29 C 6.539213 7.055020 8.251931 6.554673 5.483143 30 C 7.503372 7.952805 9.363887 7.625711 6.284007 31 C 8.874732 9.279143 10.659609 8.923506 7.692764 32 H 1.090909 2.809888 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157845 2.616017 34 H 2.714708 1.085759 2.893528 4.194756 3.000035 35 H 2.150168 4.148587 3.528804 1.086877 2.711538 36 H 2.164088 4.222811 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728596 38 H 3.215683 2.421216 2.687092 3.747318 3.731811 39 H 3.705781 3.898969 2.123131 3.542351 4.879643 40 H 5.157657 5.039497 3.415598 5.665200 6.461242 41 H 5.579979 5.722163 3.413908 5.319239 6.970771 42 H 4.941490 2.860346 3.750659 6.231085 5.504982 43 H 4.934606 5.319147 7.125324 5.813647 3.485945 44 H 6.436955 4.441600 4.785243 7.210740 7.007647 45 H 6.334621 6.780219 8.538494 6.894185 4.845172 46 H 4.521984 5.207519 6.144318 4.512501 3.688532 47 H 8.268992 8.651637 10.348436 8.608256 6.854202 48 H 6.997462 7.504617 8.500743 6.866489 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188883 6.810067 4.132190 4.811316 22 C 6.622008 7.215991 1.368383 7.974846 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076055 25 C 4.522069 4.152408 7.324298 5.119988 4.785251 26 C 9.082690 9.060444 2.503789 10.443884 10.427438 27 C 8.062439 7.476688 2.472041 9.353529 8.844231 28 C 10.269840 10.044236 3.769026 11.621620 11.421971 29 C 9.376119 8.636388 3.748345 10.648620 9.991170 30 C 10.406900 9.859902 4.259135 11.720177 11.229660 31 C 11.747961 11.072212 5.686526 13.045305 12.430074 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116627 4.454892 3.600487 5.440115 5.705876 34 H 2.947705 4.203570 4.619998 4.235614 5.206031 35 H 4.577523 3.790582 4.033220 5.596530 4.954530 36 H 3.410564 2.925401 5.315527 4.185846 3.783055 37 H 4.577640 4.560711 4.306412 5.530253 5.511776 38 H 3.955553 2.861754 4.878235 5.004388 4.169968 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337458 4.694726 7.037916 4.003436 5.209362 43 H 7.533535 8.247662 2.209210 8.877612 9.507126 44 H 5.391178 4.668302 8.064580 5.860713 5.183903 45 H 9.207923 9.454705 2.733980 10.574560 10.798422 46 H 7.297920 6.518258 2.654315 8.542086 7.872327 47 H 11.200140 11.071681 4.642962 12.561959 12.449134 48 H 9.711849 8.716078 4.613208 10.926803 10.033996 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763977 8.793900 0.000000 24 C 7.855560 2.533940 9.729633 0.000000 25 C 2.084465 7.646396 5.213777 8.082010 0.000000 26 C 8.894181 3.025432 11.029767 1.398348 9.194419 27 C 8.061307 3.762843 9.671649 1.398261 7.945341 28 C 9.963823 4.404581 12.121821 2.416876 10.058859 29 C 9.225563 4.943088 10.895415 2.416971 8.927055 30 C 10.118796 5.206623 12.066168 2.792830 9.941432 31 C 11.367640 6.610790 13.329288 4.220242 11.045778 32 H 4.770653 4.224788 4.817995 5.677295 5.910541 33 H 3.242814 3.771055 6.090846 4.616630 3.878312 34 H 2.644686 4.384650 5.191431 5.897534 4.125513 35 H 6.310062 4.835075 5.723790 4.810860 6.487528 36 H 5.977614 5.788436 4.313071 6.336926 6.423138 37 H 6.866267 4.695712 5.916853 5.335832 7.509461 38 H 3.744259 5.583460 5.056314 5.568232 3.225022 39 H 4.677013 7.180480 3.364922 7.309980 4.235179 40 H 4.579954 8.490240 2.155679 9.945886 5.813353 41 H 5.646069 9.351301 2.135780 9.736808 5.299498 42 H 1.077184 6.804303 4.890070 8.198324 3.140979 43 H 7.494790 1.076210 9.760309 2.939979 8.429551 44 H 3.124942 8.495847 5.741651 8.693349 1.076915 45 H 9.011456 2.729678 11.279777 2.155525 9.531993 46 H 7.459882 4.019054 8.763174 2.137852 7.239029 47 H 10.810588 5.065863 13.112111 3.397103 10.963993 48 H 9.577586 5.880651 11.040681 3.397269 9.060432 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683067 4.930816 6.780142 6.161276 6.991093 34 H 6.904067 6.389502 8.132980 7.699869 8.489131 35 H 6.154069 4.566852 7.078235 5.745399 6.907984 36 H 7.641030 6.261813 8.679115 7.487938 8.616832 37 H 6.509847 5.479147 7.585265 6.717508 7.680361 38 H 6.877192 5.237906 7.731419 6.311396 7.489390 39 H 8.691697 6.901282 9.567391 7.968598 9.250519 40 H 11.114508 10.187380 12.340974 11.509893 12.527415 41 H 11.112881 9.373155 12.032939 10.440332 11.731625 42 H 9.171233 8.561794 10.321320 9.782323 10.604326 43 H 2.918823 4.306079 4.251700 5.305728 5.288017 44 H 9.808538 8.415142 10.570421 9.286748 10.334986 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306404 3.327112 0.000000 34 H 9.856677 2.570083 1.773806 0.000000 35 H 8.143558 3.051623 4.220267 4.676699 0.000000 36 H 9.884986 2.508027 4.710710 4.521311 1.771463 37 H 8.978663 2.481898 4.887174 4.824643 1.768657 38 H 8.657700 4.021543 2.529934 3.476782 3.440755 39 H 10.394501 4.259545 4.486746 4.652164 3.443401 40 H 13.879117 4.514131 6.118354 4.702426 6.482711 41 H 12.867566 5.747763 6.554957 6.208623 5.499045 42 H 11.900086 4.686924 3.637226 2.543452 6.701528 43 H 6.622182 5.159573 4.588950 5.145639 5.893026 44 H 11.350335 6.844940 4.764528 5.173377 7.097591 45 H 4.571779 6.839147 5.867979 6.892914 6.635775 46 H 4.588670 5.532925 4.465412 5.913572 3.687783 47 H 2.665194 8.940580 7.656426 8.957673 8.102578 48 H 2.666931 8.006109 6.663999 8.250479 5.947634 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784952 0.000000 39 H 3.028814 4.587622 2.402012 0.000000 40 H 5.014960 6.205168 5.974230 4.938198 0.000000 41 H 4.424297 6.190693 4.727867 2.497203 4.284116 42 H 6.213502 6.991144 4.555047 5.339324 4.215653 43 H 6.831303 5.669616 6.558447 8.232411 9.326653 44 H 7.099120 8.263964 3.743662 4.595571 6.582393 45 H 7.974342 6.750579 7.385406 9.197518 11.157812 46 H 5.407392 4.835864 4.356417 5.888408 9.426292 47 H 9.672784 8.510445 8.749162 10.620540 13.244715 48 H 7.710271 7.102975 6.418291 7.943951 11.844283 41 42 43 44 45 41 H 0.000000 42 H 6.129896 0.000000 43 H 10.389994 7.450767 0.000000 44 H 5.499778 4.153195 9.282432 0.000000 45 H 11.556348 9.167814 2.261201 10.224036 0.000000 46 H 8.355389 8.021508 4.768570 7.681439 4.279781 47 H 13.081440 11.122957 4.704108 11.483405 2.451530 48 H 10.377533 10.221798 6.322814 9.308878 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692302657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293973271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.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 0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000342 -0.000003394 -0.000002066 2 9 0.000000167 -0.000003800 -0.000001416 3 9 0.000000415 -0.000000420 -0.000001643 4 8 -0.000000081 0.000001492 0.000000490 5 7 -0.000000801 -0.000001959 0.000002775 6 7 0.000000329 0.000000240 -0.000001274 7 7 -0.000000891 -0.000000293 0.000003975 8 7 -0.000001367 -0.000002413 0.000004845 9 7 -0.000000170 0.000005676 0.000001872 10 6 0.000000008 -0.000000374 -0.000000130 11 6 0.000000523 -0.000000714 -0.000002116 12 6 -0.000000430 -0.000001927 0.000001223 13 6 0.000000143 -0.000000391 -0.000000629 14 6 0.000000913 0.000001054 -0.000003457 15 6 0.000000413 -0.000001102 -0.000001778 16 6 0.000000176 -0.000002111 -0.000001158 17 6 0.000000159 0.000001308 -0.000000431 18 6 0.000000193 -0.000000501 -0.000001008 19 6 0.000000328 -0.000002141 -0.000001526 20 6 0.000000252 0.000001334 -0.000000735 21 6 -0.000000993 -0.000003276 0.000003406 22 6 0.000000282 -0.000002645 -0.000001399 23 6 0.000000321 -0.000000398 -0.000001355 24 6 0.000000138 0.000000736 -0.000000415 25 6 -0.000001467 -0.000000747 0.000005138 26 6 0.000000132 0.000000125 -0.000000293 27 6 0.000000111 0.000002659 0.000000062 28 6 0.000000014 0.000001350 0.000000215 29 6 0.000000082 0.000003974 0.000000752 30 6 0.000000018 0.000003321 0.000000750 31 6 -0.000000365 0.000004513 0.000001494 32 1 0.000000616 -0.000002032 -0.000002810 33 1 -0.000000536 -0.000001699 0.000001694 34 1 -0.000000284 -0.000003460 0.000000563 35 1 0.000000833 0.000002354 -0.000002814 36 1 0.000001021 0.000001357 -0.000003681 37 1 0.000001278 0.000000766 -0.000004817 38 1 -0.000000378 0.000001485 0.000001891 39 1 0.000000121 0.000002652 0.000000034 40 1 0.000000343 -0.000003501 -0.000001979 41 1 0.000000268 0.000002663 -0.000000602 42 1 -0.000000939 -0.000004659 0.000002749 43 1 0.000000189 -0.000003518 -0.000001333 44 1 -0.000001553 0.000000334 0.000006173 45 1 0.000000111 -0.000001408 -0.000000728 46 1 0.000000135 0.000003199 0.000000050 47 1 -0.000000076 0.000000828 0.000000327 48 1 -0.000000044 0.000005462 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000025 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= 6.05D-11 DEPred=-3.19D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00163 0.00267 0.00348 0.00392 0.00589 Eigenvalues --- 0.00820 0.00933 0.01166 0.01397 0.01598 Eigenvalues --- 0.01747 0.01846 0.01921 0.02104 0.02118 Eigenvalues --- 0.02179 0.02184 0.02193 0.02222 0.02225 Eigenvalues --- 0.02228 0.02240 0.02255 0.02261 0.02284 Eigenvalues --- 0.02293 0.02316 0.02318 0.02329 0.02375 Eigenvalues --- 0.02436 0.02520 0.02576 0.03116 0.03982 Eigenvalues --- 0.04856 0.05038 0.05139 0.05603 0.05679 Eigenvalues --- 0.05764 0.05843 0.05992 0.06204 0.06778 Eigenvalues --- 0.07789 0.08158 0.08392 0.09262 0.12868 Eigenvalues --- 0.15187 0.15340 0.15972 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16011 Eigenvalues --- 0.16025 0.16134 0.16237 0.16667 0.17084 Eigenvalues --- 0.17881 0.19145 0.19570 0.21966 0.22082 Eigenvalues --- 0.22325 0.23002 0.23224 0.23970 0.24043 Eigenvalues --- 0.24460 0.24775 0.24826 0.24985 0.25034 Eigenvalues --- 0.25139 0.25442 0.25718 0.25924 0.27257 Eigenvalues --- 0.28180 0.28467 0.29575 0.30257 0.32300 Eigenvalues --- 0.32685 0.33555 0.34032 0.34771 0.34969 Eigenvalues --- 0.34991 0.35049 0.35202 0.35378 0.35853 Eigenvalues --- 0.35933 0.35937 0.35991 0.36034 0.36103 Eigenvalues --- 0.36159 0.36227 0.36387 0.36505 0.36614 Eigenvalues --- 0.36956 0.41518 0.42135 0.42903 0.42968 Eigenvalues --- 0.43707 0.44157 0.44998 0.46116 0.46648 Eigenvalues --- 0.46952 0.47245 0.47889 0.48101 0.48414 Eigenvalues --- 0.48849 0.49335 0.49916 0.50775 0.52769 Eigenvalues --- 0.53697 0.54133 0.55641 0.56840 0.60453 Eigenvalues --- 0.63460 0.66032 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.72958589D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62900471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 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1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 0.00000 0.00000 -0.00000 -0.00000 0.11021 D50 1.19110 0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 0.00000 0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 -0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.03557 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02123 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85418 0.00000 0.00000 -0.00000 -0.00000 1.85418 D64 -1.27730 0.00000 0.00000 -0.00000 -0.00000 -1.27730 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0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 -0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000011 0.000004 NO Predicted change in Energy=-2.335160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591619 2.605001 2 9 0 -3.552942 -0.920456 1.743596 3 9 0 -6.929926 -0.948420 -1.487227 4 8 0 -0.781897 0.294408 -1.226494 5 7 0 -2.161051 1.985835 0.795428 6 7 0 1.557123 -1.052897 0.243441 7 7 0 -1.950191 2.721884 -0.316286 8 7 0 -3.767412 3.465814 0.787336 9 7 0 8.635613 0.817407 -1.739846 10 6 0 -1.499674 -0.194223 -0.122510 11 6 0 -0.867839 -1.558423 0.270550 12 6 0 -1.360718 0.809225 1.041895 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773110 -2.485089 -0.938211 15 6 0 0.485779 -1.379693 0.890910 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409842 -0.237388 -1.795166 18 6 0 2.648441 -0.944552 1.073024 19 6 0 -5.262025 -0.945822 0.152883 20 6 0 -4.739061 -0.419186 -2.150575 21 6 0 -3.254288 2.433114 1.428329 22 6 0 2.387834 -1.199254 2.391995 23 6 0 -5.642918 -0.770315 -1.165497 24 6 0 3.942549 -0.573193 0.491533 25 6 0 -2.938426 3.596713 -0.272042 26 6 0 5.117091 -0.566010 1.250332 27 6 0 4.007930 -0.215483 -0.858617 28 6 0 6.324076 -0.208064 0.682065 29 6 0 5.210731 0.143272 -1.437234 30 6 0 6.377867 0.149757 -0.668842 31 6 0 7.623597 0.518325 -1.260299 32 1 0 -1.528122 -1.995594 1.020877 33 1 0 -0.314385 1.100777 1.115765 34 1 0 -1.681943 0.381179 1.986598 35 1 0 -0.089569 -2.061809 -1.669584 36 1 0 -1.750883 -2.614198 -1.399434 37 1 0 -0.400406 -3.461569 -0.634114 38 1 0 -1.004131 1.236118 -1.314563 39 1 0 -2.679876 0.031759 -2.543816 40 1 0 -5.973354 -1.216762 0.917397 41 1 0 -5.075839 -0.292628 -3.168443 42 1 0 -3.625298 1.984709 2.334757 43 1 0 3.061754 -1.176710 3.230774 44 1 0 -3.056502 4.353967 -1.028592 45 1 0 5.093234 -0.849739 2.293125 46 1 0 3.098795 -0.222825 -1.441272 47 1 0 7.227961 -0.206446 1.273757 48 1 0 5.254344 0.419896 -2.480739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532010 4.239813 6.277807 0.000000 5 N 4.945822 3.359004 6.046696 2.975090 0.000000 6 N 2.557870 5.327360 8.662340 3.073590 4.833570 7 N 5.861032 4.480910 6.296030 2.843594 1.349866 8 N 7.011084 4.494418 5.887325 4.798607 2.184217 9 N 9.332587 12.795131 15.667417 9.445980 11.151716 10 C 3.792996 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549696 2.879240 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953191 4.167449 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799629 2.982116 4.282709 16 C 5.203664 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237579 9.914637 4.311615 5.638745 19 C 6.511297 2.334947 2.339200 4.848959 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787855 3.381570 5.783213 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037031 5.778076 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607275 11.057441 5.101444 6.625323 25 C 6.977958 4.984500 6.169844 4.057932 2.082963 26 C 4.699758 8.691283 12.360060 6.455466 7.725943 27 C 4.959937 8.027159 10.980394 4.830918 6.755589 28 C 6.070184 9.959409 13.450744 7.374952 8.764897 29 C 6.275320 9.383558 12.189744 5.998237 7.919785 30 C 6.752023 10.275513 13.378083 7.182905 8.855980 31 C 8.175698 11.662268 14.629008 8.408544 10.105391 32 H 2.792024 2.403776 6.047036 3.294182 4.037722 33 H 3.250924 3.868824 7.398659 2.520908 2.072708 34 H 3.180734 2.292147 6.432466 3.337899 2.055079 35 H 4.378749 4.994741 6.932776 2.495477 5.172112 36 H 4.823060 3.999352 5.441049 3.070640 5.113312 37 H 3.908739 4.695662 7.048287 3.821493 5.900650 38 H 5.136579 4.527646 6.317995 0.971577 2.520436 39 H 6.388162 4.477819 4.487767 2.325220 3.903607 40 H 6.927741 2.574646 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646002 2.965584 5.842206 4.860510 2.124512 43 H 2.444681 6.784657 11.051937 6.066719 6.573454 44 H 7.932857 5.979216 6.582482 4.657576 3.120407 45 H 4.431690 8.663910 12.603856 6.943627 7.931470 46 H 4.881840 7.407811 10.055040 3.920896 6.127559 47 H 6.771004 10.814731 14.443660 8.405946 9.653415 48 H 7.094601 9.859505 12.301049 6.166449 8.256726 6 7 8 9 10 6 N 0.000000 7 N 5.183003 0.000000 8 N 7.004659 2.252489 0.000000 9 N 7.585280 10.849553 12.931966 0.000000 10 C 3.196131 2.957058 4.400719 10.313254 0.000000 11 C 2.477244 4.453862 5.823877 10.000093 1.553948 12 C 3.552298 2.418760 3.593668 10.376164 1.543390 13 C 4.629817 3.287477 4.147082 11.734625 1.526369 14 C 2.979507 5.374465 6.881614 10.003657 2.537978 15 C 1.293751 4.920793 6.448201 8.841262 2.524754 16 C 5.497830 4.074243 4.237532 12.850926 2.558710 17 C 5.430628 3.615931 4.528894 12.091676 2.539367 18 C 1.375108 6.043208 7.790772 6.845653 4.381684 19 C 6.820591 4.963913 4.700950 14.136327 3.846561 20 C 6.765711 4.583528 4.966754 13.437997 3.828483 21 C 6.058540 2.197211 1.319333 12.410382 3.519470 22 C 2.308199 6.444266 7.888272 7.757176 4.737672 23 C 7.342040 5.152945 5.027511 14.378010 4.311168 24 C 2.445797 6.799595 8.708879 5.379374 5.489851 25 C 6.488032 1.320565 1.351530 11.993222 4.057531 26 C 3.731522 7.950535 9.767516 4.820270 6.767902 27 C 2.814648 6.664942 8.758827 4.822745 5.556618 28 C 4.861067 8.834296 10.739953 3.501491 7.865024 29 C 4.195752 7.693151 9.828279 3.503690 6.846309 30 C 5.051555 8.723341 10.772343 2.586546 7.903952 31 C 6.444538 9.869359 11.943014 1.159134 9.221516 32 H 3.318407 4.921458 5.907279 10.901196 2.133795 33 H 2.983589 2.711940 4.198174 9.398791 2.148316 34 H 3.948002 3.294560 3.911826 10.978553 2.193775 35 H 2.718302 5.308206 7.079379 9.188232 2.805301 36 H 4.009938 5.448550 6.768671 10.943997 2.747712 37 H 3.225481 6.382628 7.832362 10.058922 3.485065 38 H 3.771868 2.024620 4.126166 9.658201 1.926766 39 H 5.186275 3.568068 4.906327 11.371188 2.703085 40 H 7.562352 5.763744 5.177801 14.987351 4.705402 41 H 7.497677 5.195360 5.611244 13.830292 4.698548 42 H 6.360672 3.221403 2.146713 12.972853 3.912056 43 H 3.347149 7.273257 8.611674 7.729907 5.745992 44 H 7.220650 2.096426 2.142850 12.235959 4.891905 45 H 4.092256 8.317172 9.970078 5.620736 7.052052 46 H 2.429820 5.952240 8.106636 5.641594 4.783917 47 H 5.825498 9.764314 11.602600 3.480166 8.838627 48 H 4.822833 7.866978 10.067275 3.484238 7.180192 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858309 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376078 5.854065 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869311 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792489 2.524273 3.430217 5.995455 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508050 6.981463 5.285542 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151605 26 C 6.145262 6.625460 8.270997 6.570163 4.715964 27 C 5.181856 5.786566 6.988444 5.292994 4.101436 28 C 7.329151 7.760181 9.367132 7.627593 5.958359 29 C 6.539213 7.055035 8.251938 6.554667 5.483143 30 C 7.503372 7.952812 9.363891 7.625709 6.284008 31 C 8.874732 9.279150 10.659613 8.923504 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157846 2.616018 34 H 2.714708 1.085759 2.893528 4.194756 3.000037 35 H 2.150169 4.148587 3.528802 1.086877 2.711538 36 H 2.164087 4.222811 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747318 3.731810 39 H 3.705781 3.898969 2.123131 3.542351 4.879643 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579980 5.722163 3.413909 5.319239 6.970771 42 H 4.941489 2.860346 3.750654 6.231083 5.504984 43 H 4.934606 5.319153 7.125327 5.813646 3.485945 44 H 6.436954 4.441599 4.785242 7.210738 7.007646 45 H 6.334622 6.780209 8.538491 6.894193 4.845173 46 H 4.521984 5.207542 6.144328 4.512488 3.688532 47 H 8.268993 8.651633 10.348434 8.608260 6.854203 48 H 6.997462 7.504637 8.500752 6.866479 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401706 4.188878 6.810072 4.132188 4.811312 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873374 7.707101 1.466546 9.218337 9.076057 25 C 4.522070 4.152405 7.324301 5.119990 4.785249 26 C 9.082690 9.060443 2.503789 10.443883 10.427438 27 C 8.062445 7.476694 2.472041 9.353534 8.844236 28 C 10.269840 10.044237 3.769026 11.621621 11.421971 29 C 9.376126 8.636394 3.748345 10.648626 9.991175 30 C 10.406903 9.859906 4.259135 11.720180 11.229663 31 C 11.747965 11.072216 5.686526 13.045308 12.430078 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116628 4.454892 3.600491 5.440115 5.705876 34 H 2.947705 4.203570 4.620001 4.235615 5.206031 35 H 4.577522 3.790580 4.033220 5.596528 4.954528 36 H 3.410562 2.925402 5.315526 4.185844 3.783055 37 H 4.577639 4.560712 4.306409 5.530252 5.511777 38 H 3.955555 2.861755 4.878236 5.004390 4.169970 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337455 4.694720 7.037922 4.003432 5.209355 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391179 4.668300 8.064582 5.860715 5.183902 45 H 9.207920 9.454703 2.733980 10.574558 10.798420 46 H 7.297929 6.518267 2.654316 8.542094 7.872335 47 H 11.200138 11.071680 4.642962 12.561958 12.449133 48 H 9.711857 8.716086 4.613208 10.926810 10.034003 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855567 2.533940 9.729634 0.000000 25 C 2.084465 7.646400 5.213777 8.082016 0.000000 26 C 8.894178 3.025431 11.029767 1.398348 9.194413 27 C 8.061327 3.762844 9.671654 1.398261 7.945362 28 C 9.963824 4.404580 12.121821 2.416876 10.058857 29 C 9.225583 4.943089 10.895420 2.416971 8.927076 30 C 10.118807 5.206623 12.066171 2.792830 9.941442 31 C 11.367652 6.610790 13.329291 4.220241 11.045789 32 H 4.770652 4.224788 4.817995 5.677295 5.910541 33 H 3.242815 3.771059 6.090846 4.616636 3.878311 34 H 2.644687 4.384655 5.191432 5.897539 4.125513 35 H 6.310059 4.835075 5.723788 4.810860 6.487525 36 H 5.977611 5.788434 4.313070 6.336925 6.423137 37 H 6.866265 4.695709 5.916853 5.335828 7.509460 38 H 3.744257 5.583461 5.056316 5.568234 3.225020 39 H 4.677007 7.180481 3.364922 7.309982 4.235175 40 H 4.579953 8.490242 2.155679 9.945888 5.813355 41 H 5.646064 9.351302 2.135780 9.736810 5.299495 42 H 1.077184 6.804311 4.890064 8.198332 3.140979 43 H 7.494800 1.076210 9.760311 2.939980 8.429558 44 H 3.124942 8.495851 5.741651 8.693354 1.076915 45 H 9.011444 2.729676 11.279775 2.155525 9.531977 46 H 7.459911 4.019056 8.763181 2.137852 7.239061 47 H 10.810583 5.065862 13.112110 3.397103 10.963984 48 H 9.577614 5.880652 11.040688 3.397268 9.060463 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111397 8.060216 7.485266 8.364350 33 H 5.683064 4.930835 6.780142 6.161293 6.991101 34 H 6.904065 6.389516 8.132980 7.699882 8.489138 35 H 6.154074 4.566846 7.078238 5.745393 6.907983 36 H 7.641033 6.261808 8.679117 7.487933 8.616831 37 H 6.509851 5.479133 7.585267 6.717495 7.680356 38 H 6.877188 5.237919 7.731417 6.311409 7.489395 39 H 8.691696 6.901288 9.567392 7.968604 9.250523 40 H 11.114508 10.187385 12.340974 11.509898 12.527418 41 H 11.112881 9.373159 12.032939 10.440336 11.731628 42 H 9.171233 8.561814 10.321322 9.782342 10.604337 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808532 8.415163 10.570417 9.286769 10.334995 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306412 3.327112 0.000000 34 H 9.856684 2.570084 1.773806 0.000000 35 H 8.143557 3.051623 4.220268 4.676700 0.000000 36 H 9.884985 2.508027 4.710710 4.521311 1.771463 37 H 8.978657 2.481898 4.887174 4.824643 1.768657 38 H 8.657706 4.021543 2.529933 3.476782 3.440754 39 H 10.394505 4.259546 4.486746 4.652163 3.443400 40 H 13.879120 4.514130 6.118355 4.702427 6.482709 41 H 12.867569 5.747764 6.554957 6.208623 5.499043 42 H 11.900099 4.686923 3.637227 2.543453 6.701525 43 H 6.622182 5.159572 4.588957 5.145645 5.893026 44 H 11.350346 6.844940 4.764528 5.173377 7.097588 45 H 4.571778 6.839149 5.867967 6.892906 6.635783 46 H 4.588670 5.532924 4.465440 5.913592 3.687770 47 H 2.665194 8.940581 7.656420 8.957669 8.102584 48 H 2.666931 8.006108 6.664022 8.250496 5.947625 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028816 4.587623 2.402013 0.000000 40 H 5.014958 6.205167 5.974231 4.938198 0.000000 41 H 4.424298 6.190694 4.727869 2.497203 4.284116 42 H 6.213498 6.991142 4.555045 5.339318 4.215649 43 H 6.831301 5.669611 6.558449 8.232413 9.326655 44 H 7.099119 8.263962 3.743660 4.595567 6.582396 45 H 7.974349 6.750590 7.385396 9.197515 11.157810 46 H 5.407382 4.835842 4.356440 5.888417 9.426299 47 H 9.672789 8.510451 8.749156 10.620539 13.244714 48 H 7.710263 7.102957 6.418310 7.943959 11.844290 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389996 7.450778 0.000000 44 H 5.499776 4.153195 9.282438 0.000000 45 H 11.556347 9.167804 2.261196 10.224019 0.000000 46 H 8.355395 8.021535 4.768572 7.681472 4.279781 47 H 13.081440 11.122954 4.704106 11.483395 2.451529 48 H 10.377539 10.221824 6.322816 9.308910 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689660238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291330866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3171 613. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000376 -0.000003546 -0.000002054 2 9 0.000000206 -0.000003790 -0.000001381 3 9 0.000000444 -0.000000408 -0.000001649 4 8 -0.000000091 0.000001473 0.000000506 5 7 -0.000000766 -0.000001926 0.000002759 6 7 0.000000373 0.000000200 -0.000001231 7 7 -0.000001062 -0.000000336 0.000003921 8 7 -0.000001422 -0.000002468 0.000004777 9 7 -0.000000245 0.000005648 0.000001885 10 6 0.000000063 -0.000000384 -0.000000202 11 6 0.000000510 -0.000000665 -0.000002139 12 6 -0.000000434 -0.000001962 0.000001185 13 6 0.000000164 -0.000000396 -0.000000559 14 6 0.000000949 0.000001057 -0.000003449 15 6 0.000000415 -0.000001071 -0.000001801 16 6 0.000000142 -0.000002097 -0.000001205 17 6 0.000000152 0.000001317 -0.000000437 18 6 0.000000250 -0.000000633 -0.000001043 19 6 0.000000318 -0.000002137 -0.000001581 20 6 0.000000219 0.000001326 -0.000000743 21 6 -0.000000993 -0.000003216 0.000003465 22 6 0.000000235 -0.000002434 -0.000001422 23 6 0.000000305 -0.000000417 -0.000001287 24 6 0.000000135 0.000000727 -0.000000385 25 6 -0.000001292 -0.000000678 0.000005191 26 6 0.000000035 0.000000079 -0.000000341 27 6 0.000000043 0.000002679 0.000000180 28 6 -0.000000034 0.000001301 0.000000360 29 6 -0.000000073 0.000003973 0.000000670 30 6 -0.000000070 0.000003285 0.000000809 31 6 0.000000027 0.000004639 0.000001349 32 1 0.000000612 -0.000002033 -0.000002786 33 1 -0.000000524 -0.000001720 0.000001699 34 1 -0.000000319 -0.000003474 0.000000621 35 1 0.000000823 0.000002352 -0.000002788 36 1 0.000000997 0.000001355 -0.000003692 37 1 0.000001278 0.000000756 -0.000004816 38 1 -0.000000396 0.000001519 0.000001859 39 1 0.000000143 0.000002656 0.000000015 40 1 0.000000356 -0.000003495 -0.000001989 41 1 0.000000281 0.000002664 -0.000000598 42 1 -0.000000940 -0.000004680 0.000002778 43 1 0.000000161 -0.000003473 -0.000001335 44 1 -0.000001569 0.000000347 0.000006179 45 1 0.000000125 -0.000001425 -0.000000740 46 1 0.000000132 0.000003207 0.000000044 47 1 -0.000000023 0.000000814 0.000000326 48 1 -0.000000019 0.000005494 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001974 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 0.000000025 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= -5.64D-11 DEPred=-2.34D-12 R= 2.41D+01 Trust test= 2.41D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00173 0.00263 0.00374 0.00395 0.00578 Eigenvalues --- 0.00824 0.00933 0.01157 0.01396 0.01601 Eigenvalues --- 0.01739 0.01846 0.01921 0.02104 0.02118 Eigenvalues --- 0.02179 0.02185 0.02193 0.02222 0.02225 Eigenvalues --- 0.02229 0.02239 0.02255 0.02262 0.02284 Eigenvalues --- 0.02293 0.02316 0.02318 0.02329 0.02366 Eigenvalues --- 0.02437 0.02519 0.02582 0.03112 0.03982 Eigenvalues --- 0.04872 0.05055 0.05142 0.05601 0.05679 Eigenvalues --- 0.05763 0.05851 0.06002 0.06220 0.06794 Eigenvalues --- 0.07812 0.08154 0.08408 0.09272 0.12864 Eigenvalues --- 0.15165 0.15318 0.15970 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16010 Eigenvalues --- 0.16026 0.16101 0.16229 0.16657 0.17073 Eigenvalues --- 0.17875 0.19185 0.19589 0.21914 0.22085 Eigenvalues --- 0.22318 0.23006 0.23211 0.23979 0.24028 Eigenvalues --- 0.24483 0.24780 0.24814 0.24988 0.25028 Eigenvalues --- 0.25141 0.25465 0.25704 0.25927 0.27266 Eigenvalues --- 0.28208 0.28455 0.29581 0.30208 0.32299 Eigenvalues --- 0.32713 0.33523 0.34075 0.34791 0.34968 Eigenvalues --- 0.34993 0.35053 0.35209 0.35391 0.35851 Eigenvalues --- 0.35934 0.35937 0.35990 0.36034 0.36106 Eigenvalues --- 0.36159 0.36194 0.36389 0.36502 0.36622 Eigenvalues --- 0.36985 0.41511 0.42114 0.42906 0.43064 Eigenvalues --- 0.43677 0.44072 0.45004 0.46103 0.46568 Eigenvalues --- 0.46928 0.47246 0.47872 0.48080 0.48403 Eigenvalues --- 0.48871 0.49298 0.49724 0.50810 0.52772 Eigenvalues --- 0.53695 0.54160 0.55623 0.56909 0.60600 Eigenvalues --- 0.63537 0.66013 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.25409503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72765705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 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2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 0.00000 0.00000 2.21519 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 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D11 1.05723 -0.00000 0.00000 -0.00001 -0.00001 1.05722 D12 3.12678 0.00000 0.00000 -0.00001 -0.00001 3.12677 D13 1.96304 0.00000 0.00000 -0.00001 -0.00001 1.96303 D14 -2.24692 0.00000 0.00000 -0.00001 -0.00001 -2.24693 D15 -0.17737 0.00000 0.00000 -0.00001 -0.00001 -0.17738 D16 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00000 0.00000 -3.01437 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 0.00000 0.00000 0.00000 0.00000 -3.13643 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 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0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03352 D49 0.11021 0.00000 0.00000 0.00000 0.00000 0.11021 D50 1.19110 0.00000 0.00000 0.00000 0.00000 1.19110 D51 -1.94835 0.00000 0.00000 0.00000 0.00000 -1.94835 D52 -0.92965 -0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.03558 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85418 0.00000 0.00000 0.00001 0.00001 1.85419 D64 -1.27730 0.00000 0.00000 0.00001 0.00001 -1.27729 D65 -2.27059 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D87 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03550 0.00000 0.00000 0.00004 0.00004 -3.03545 D90 0.10634 0.00000 0.00000 0.00004 0.00004 0.10638 D91 0.11189 0.00000 0.00000 0.00005 0.00005 0.11194 D92 -3.02946 0.00000 0.00000 0.00005 0.00005 -3.02941 D93 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00001 0.00001 0.01256 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000031 0.000004 NO Predicted change in Energy=-9.221727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591632 2.605006 2 9 0 -3.552940 -0.920439 1.743603 3 9 0 -6.929928 -0.948419 -1.487215 4 8 0 -0.781896 0.294392 -1.226499 5 7 0 -2.161038 1.985837 0.795412 6 7 0 1.557120 -1.052902 0.243447 7 7 0 -1.950173 2.721880 -0.316305 8 7 0 -3.767397 3.465820 0.787307 9 7 0 8.635597 0.817443 -1.739841 10 6 0 -1.499672 -0.194229 -0.122511 11 6 0 -0.867842 -1.558429 0.270557 12 6 0 -1.360710 0.809225 1.041886 13 6 0 -2.968094 -0.399483 -0.485016 14 6 0 -0.773115 -2.485102 -0.938199 15 6 0 0.485776 -1.379700 0.890916 16 6 0 -3.928623 -0.755490 0.453841 17 6 0 -3.409842 -0.237401 -1.795164 18 6 0 2.648439 -0.944559 1.073029 19 6 0 -5.262026 -0.945812 0.152892 20 6 0 -4.739062 -0.419197 -2.150570 21 6 0 -3.254277 2.433123 1.428307 22 6 0 2.387833 -1.199263 2.391999 23 6 0 -5.642919 -0.770315 -1.165488 24 6 0 3.942544 -0.573193 0.491537 25 6 0 -2.938407 3.596711 -0.272069 26 6 0 5.117095 -0.566060 1.250322 27 6 0 4.007913 -0.215428 -0.858598 28 6 0 6.324078 -0.208104 0.682054 29 6 0 5.210711 0.143337 -1.437216 30 6 0 6.377857 0.149775 -0.668838 31 6 0 7.623584 0.518353 -1.260295 32 1 0 -1.528127 -1.995595 1.020885 33 1 0 -0.314376 1.100774 1.115752 34 1 0 -1.681935 0.381189 1.986594 35 1 0 -0.089572 -2.061827 -1.669575 36 1 0 -1.750887 -2.614211 -1.399423 37 1 0 -0.400413 -3.461581 -0.634097 38 1 0 -1.004123 1.236103 -1.314572 39 1 0 -2.679876 0.031737 -2.543818 40 1 0 -5.973354 -1.216744 0.917410 41 1 0 -5.075841 -0.292647 -3.168439 42 1 0 -3.625291 1.984722 2.334735 43 1 0 3.061753 -1.176717 3.230778 44 1 0 -3.056478 4.353962 -1.028624 45 1 0 5.093249 -0.849837 2.293101 46 1 0 3.098769 -0.222734 -1.441242 47 1 0 7.227971 -0.206524 1.273734 48 1 0 5.254315 0.420006 -2.480709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532017 4.239812 6.277807 0.000000 5 N 4.945834 3.359002 6.046698 2.975088 0.000000 6 N 2.557870 5.327356 8.662338 3.073587 4.833560 7 N 5.861043 4.480911 6.296037 2.843594 1.349866 8 N 7.011097 4.494415 5.887322 4.798603 2.184217 9 N 9.332587 12.795118 15.667408 9.445966 11.151681 10 C 3.793002 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549706 2.879239 6.364107 2.397009 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824994 14 C 3.953187 4.167453 6.369393 2.794419 4.992098 15 C 1.745063 4.153218 7.799627 2.982117 4.282708 16 C 5.203666 1.353452 3.579491 3.718560 3.279618 17 C 6.194921 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237575 9.914635 4.311615 5.638738 19 C 6.511297 2.334948 2.339200 4.848958 4.315498 20 C 7.345608 4.101550 2.349470 4.125807 4.594476 21 C 5.787868 3.381566 5.783209 4.211275 1.340071 22 C 1.711849 5.982552 10.096133 5.037034 5.778078 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607268 11.057437 5.101439 6.625308 25 C 6.977970 4.984499 6.169848 4.057929 2.082963 26 C 4.699759 8.691284 12.360060 6.455471 7.725953 27 C 4.959935 8.027140 10.980382 4.830893 6.755537 28 C 6.070185 9.959407 13.450743 7.374954 8.764898 29 C 6.275319 9.383539 12.189731 5.998212 7.919730 30 C 6.752023 10.275502 13.378076 7.182893 8.855952 31 C 8.175698 11.662255 14.629000 8.408531 10.105359 32 H 2.792024 2.403778 6.047033 3.294182 4.037724 33 H 3.250938 3.868823 7.398659 2.520906 2.072707 34 H 3.180744 2.292147 6.432468 3.337899 2.055079 35 H 4.378746 4.994744 6.932778 2.495475 5.172110 36 H 4.823058 3.999358 5.441051 3.070638 5.113313 37 H 3.908731 4.695667 7.048288 3.821492 5.900650 38 H 5.136586 4.527645 6.317999 0.971577 2.520434 39 H 6.388165 4.477818 4.487767 2.325220 3.903609 40 H 6.927741 2.574646 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749075 5.422147 42 H 5.646015 2.965575 5.842195 4.860505 2.124512 43 H 2.444682 6.784654 11.051936 6.066722 6.573455 44 H 7.932868 5.979216 6.582489 4.657574 3.120407 45 H 4.431692 8.663920 12.603860 6.943642 7.931507 46 H 4.881837 7.407784 10.055024 3.920854 6.127478 47 H 6.771006 10.814735 14.443662 8.405953 9.653431 48 H 7.094599 9.859479 12.301032 6.166413 8.256649 6 7 8 9 10 6 N 0.000000 7 N 5.182992 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585279 10.849510 12.931923 0.000000 10 C 3.196126 2.957059 4.400717 10.313240 0.000000 11 C 2.477243 4.453863 5.823876 10.000092 1.553948 12 C 3.552289 2.418759 3.593668 10.376138 1.543390 13 C 4.629813 3.287481 4.147079 11.734613 1.526368 14 C 2.979510 5.374465 6.881611 10.003664 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497826 4.074246 4.237529 12.850914 2.558710 17 C 5.430625 3.615937 4.528890 12.091665 2.539366 18 C 1.375108 6.043199 7.790766 6.845653 4.381682 19 C 6.820588 4.963918 4.700947 14.136316 3.846561 20 C 6.765708 4.583535 4.966750 13.437987 3.828483 21 C 6.058531 2.197211 1.319333 12.410346 3.519468 22 C 2.308199 6.444266 7.888276 7.757176 4.737673 23 C 7.342038 5.152951 5.027508 14.378000 4.311168 24 C 2.445796 6.799576 8.708863 5.379374 5.489844 25 C 6.488021 1.320565 1.351530 11.993175 4.057531 26 C 3.731519 7.950544 9.767530 4.820271 6.767905 27 C 2.814649 6.664882 8.758769 4.822746 5.556596 28 C 4.861065 8.834295 10.739957 3.501492 7.865023 29 C 4.195753 7.693087 9.828215 3.503691 6.846287 30 C 5.051554 8.723307 10.772311 2.586546 7.903940 31 C 6.444537 9.869320 11.942976 1.159134 9.221503 32 H 3.318408 4.921460 5.907279 10.901196 2.133795 33 H 2.983577 2.711937 4.198175 9.398761 2.148315 34 H 3.947994 3.294561 3.911827 10.978529 2.193775 35 H 2.718304 5.308204 7.079375 9.188238 2.805300 36 H 4.009940 5.448552 6.768668 10.944003 2.747712 37 H 3.225486 6.382628 7.832360 10.058937 3.485065 38 H 3.771860 2.024618 4.126162 9.658175 1.926766 39 H 5.186273 3.568074 4.906324 11.371177 2.703085 40 H 7.562349 5.763749 5.177798 14.987340 4.705402 41 H 7.497675 5.195367 5.611241 13.830283 4.698547 42 H 6.360663 3.221402 2.146714 12.972822 3.912051 43 H 3.347148 7.273257 8.611678 7.729907 5.745993 44 H 7.220639 2.096426 2.142850 12.235907 4.891905 45 H 4.092252 8.317208 9.970123 5.620737 7.052064 46 H 2.429822 5.952147 8.106547 5.641595 4.783882 47 H 5.825496 9.764328 11.602622 3.480167 8.838632 48 H 4.822834 7.866887 10.067184 3.484238 7.180162 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479687 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376072 5.854063 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869314 5.811210 20 C 4.705959 4.807709 2.431211 4.633201 6.121450 21 C 4.792488 2.524273 3.430213 5.995453 5.367905 22 C 3.902427 4.461884 6.132113 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167896 6.493155 24 C 4.915215 5.508037 6.981457 5.285544 3.572003 25 C 5.581860 3.462034 4.001974 6.490044 6.151604 26 C 6.145259 6.625467 8.270999 6.570154 4.715962 27 C 5.181856 5.786525 6.988426 5.293012 4.101436 28 C 7.329149 7.760181 9.367131 7.627587 5.958358 29 C 6.539213 7.054993 8.251920 6.554684 5.483142 30 C 7.503371 7.952790 9.363881 7.625715 6.284007 31 C 8.874731 9.279126 10.659602 8.923510 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616017 34 H 2.714710 1.085759 2.893529 4.194758 3.000035 35 H 2.150168 4.148585 3.528803 1.086877 2.711538 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728595 38 H 3.215683 2.421213 2.687096 3.747317 3.731810 39 H 3.705780 3.898970 2.123131 3.542348 4.879642 40 H 5.157657 5.039497 3.415598 5.665202 6.461240 41 H 5.579978 5.722164 3.413908 5.319237 6.970770 42 H 4.941486 2.860346 3.750646 6.231079 5.504982 43 H 4.934606 5.319154 7.125326 5.813644 3.485945 44 H 6.436954 4.441599 4.785244 7.210737 7.007645 45 H 6.334619 6.780237 8.538501 6.894172 4.845171 46 H 4.521984 5.207478 6.144301 4.512521 3.688531 47 H 8.268990 8.651644 10.348438 8.608248 6.854202 48 H 6.997462 7.504580 8.500727 6.866505 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401701 4.188874 6.810067 4.132184 4.811307 22 C 6.622009 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873368 7.707097 1.466545 9.218332 9.076053 25 C 4.522071 4.152407 7.324293 5.119992 4.785253 26 C 9.082691 9.060445 2.503789 10.443884 10.427439 27 C 8.062429 7.476679 2.472041 9.353520 8.844223 28 C 10.269839 10.044236 3.769025 11.621619 11.421970 29 C 9.376108 8.636378 3.748344 10.648610 9.991162 30 C 10.406893 9.859897 4.259134 11.720171 11.229655 31 C 11.747954 11.072206 5.686526 13.045299 12.430069 32 H 2.760757 3.816049 4.307098 3.974601 4.780509 33 H 4.116627 4.454891 3.600484 5.440115 5.705876 34 H 2.947707 4.203571 4.619994 4.235616 5.206032 35 H 4.577524 3.790581 4.033220 5.596531 4.954529 36 H 3.410566 2.925400 5.315527 4.185848 3.783054 37 H 4.577642 4.560711 4.306411 5.530255 5.511776 38 H 3.955556 2.861759 4.878231 5.004392 4.169974 39 H 3.341415 1.079707 6.513500 3.859449 2.144349 40 H 2.146760 3.858597 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337444 4.694712 7.037917 4.003420 5.209345 43 H 7.533536 8.247664 2.209210 8.877612 9.507128 44 H 5.391181 4.668304 8.064574 5.860719 5.183908 45 H 9.207928 9.454710 2.733980 10.574564 10.798426 46 H 7.297904 6.518244 2.654314 8.542072 7.872316 47 H 11.200142 11.071683 4.642962 12.561961 12.449136 48 H 9.711834 8.716064 4.613207 10.926790 10.033984 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763969 8.793900 0.000000 24 C 7.855553 2.533940 9.729630 0.000000 25 C 2.084464 7.646402 5.213780 8.081998 0.000000 26 C 8.894191 3.025434 11.029768 1.398347 9.194425 27 C 8.061275 3.762841 9.671641 1.398261 7.945299 28 C 9.963827 4.404582 12.121820 2.416876 10.058857 29 C 9.225527 4.943087 10.895407 2.416971 8.927008 30 C 10.118779 5.206623 12.066163 2.792830 9.941406 31 C 11.367619 6.610790 13.329282 4.220242 11.045747 32 H 4.770652 4.224788 4.817993 5.677295 5.910542 33 H 3.242816 3.771062 6.090846 4.616620 3.878310 34 H 2.644688 4.384654 5.191433 5.897526 4.125514 35 H 6.310055 4.835073 5.723790 4.810862 6.487522 36 H 5.977609 5.788433 4.313072 6.336927 6.423136 37 H 6.866264 4.695706 5.916854 5.335833 7.509459 38 H 3.744253 5.583461 5.056320 5.568222 3.225017 39 H 4.677004 7.180482 3.364923 7.309978 4.235177 40 H 4.579948 8.490239 2.155678 9.945882 5.813357 41 H 5.646060 9.351302 2.135780 9.736807 5.299499 42 H 1.077184 6.804315 4.890053 8.198320 3.140979 43 H 7.494803 1.076210 9.760310 2.939979 8.429560 44 H 3.124941 8.495852 5.741657 8.693335 1.076915 45 H 9.011485 2.729681 11.279781 2.155525 9.532018 46 H 7.459831 4.019052 8.763162 2.137852 7.238966 47 H 10.810603 5.065865 13.112112 3.397103 10.964002 48 H 9.577535 5.880650 11.040669 3.397268 9.060366 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683074 4.930783 6.780143 6.161243 6.991076 34 H 6.904070 6.389478 8.132978 7.699845 8.489117 35 H 6.154063 4.566864 7.078231 5.745410 6.907987 36 H 7.641025 6.261823 8.679111 7.487947 8.616835 37 H 6.509837 5.479165 7.585259 6.717526 7.680367 38 H 6.877193 5.237877 7.731416 6.311366 7.489373 39 H 8.691699 6.901274 9.567391 7.968588 9.250514 40 H 11.114508 10.187371 12.340972 11.509883 12.527409 41 H 11.112882 9.373149 12.032939 10.440324 11.731621 42 H 9.171247 8.561766 10.321327 9.782292 10.604313 43 H 2.918825 4.306076 4.251702 5.305726 5.288017 44 H 9.808543 8.415097 10.570417 9.286696 10.334956 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306384 3.327115 0.000000 34 H 9.856662 2.570087 1.773806 0.000000 35 H 8.143562 3.051623 4.220264 4.676699 0.000000 36 H 9.884990 2.508027 4.710709 4.521314 1.771463 37 H 8.978671 2.481899 4.887173 4.824645 1.768657 38 H 8.657681 4.021543 2.529928 3.476780 3.440752 39 H 10.394495 4.259543 4.486745 4.652165 3.443398 40 H 13.879110 4.514129 6.118355 4.702428 6.482712 41 H 12.867561 5.747760 6.554957 6.208624 5.499043 42 H 11.900070 4.686920 3.637230 2.543454 6.701520 43 H 6.622182 5.159573 4.588960 5.145643 5.893024 44 H 11.350299 6.844941 4.764526 5.173378 7.097584 45 H 4.571779 6.839145 5.868001 6.892930 6.635763 46 H 4.588671 5.532926 4.465361 5.913536 3.687806 47 H 2.665194 8.940579 7.656434 8.957678 8.102570 48 H 2.666931 8.006111 6.663955 8.250446 5.947651 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784950 0.000000 39 H 3.028811 4.587620 2.402019 0.000000 40 H 5.014963 6.205171 5.974233 4.938198 0.000000 41 H 4.424296 6.190691 4.727874 2.497203 4.284116 42 H 6.213494 6.991139 4.555040 5.339311 4.215638 43 H 6.831301 5.669609 6.558449 8.232414 9.326653 44 H 7.099119 8.263961 3.743658 4.595571 6.582400 45 H 7.974331 6.750557 7.385418 9.197523 11.157816 46 H 5.407410 4.835896 4.356372 5.888394 9.426278 47 H 9.672777 8.510433 8.749164 10.620542 13.244716 48 H 7.710286 7.103003 6.418250 7.943936 11.844270 41 42 43 44 45 41 H 0.000000 42 H 6.129880 0.000000 43 H 10.389996 7.450782 0.000000 44 H 5.499783 4.153195 9.282439 0.000000 45 H 11.556352 9.167846 2.261208 10.224061 0.000000 46 H 8.355379 8.021462 4.768566 7.681372 4.279781 47 H 13.081442 11.122976 4.704111 11.483414 2.451530 48 H 10.377522 10.221753 6.322811 9.308804 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696628962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298299511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2241 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3036 359. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000284 -0.000003342 -0.000002213 2 9 0.000000160 -0.000003790 -0.000001480 3 9 0.000000391 -0.000000424 -0.000001637 4 8 0.000000097 0.000001440 0.000000399 5 7 -0.000000915 -0.000001916 0.000002868 6 7 0.000000353 0.000000298 -0.000001275 7 7 -0.000000989 -0.000000260 0.000003889 8 7 -0.000001205 -0.000002592 0.000004837 9 7 -0.000000234 0.000005649 0.000001891 10 6 0.000000005 -0.000000424 -0.000000186 11 6 0.000000467 -0.000000583 -0.000002060 12 6 -0.000000343 -0.000001983 0.000001349 13 6 0.000000098 -0.000000379 -0.000000755 14 6 0.000000915 0.000000966 -0.000003538 15 6 0.000000406 -0.000001180 -0.000001624 16 6 0.000000100 -0.000002152 -0.000001001 17 6 0.000000224 0.000001293 -0.000000385 18 6 0.000000064 -0.000000579 -0.000001046 19 6 0.000000459 -0.000002133 -0.000001404 20 6 0.000000187 0.000001304 -0.000000738 21 6 -0.000001023 -0.000003429 0.000003517 22 6 0.000000339 -0.000002632 -0.000001299 23 6 0.000000324 -0.000000358 -0.000001525 24 6 0.000000214 0.000000762 -0.000000355 25 6 -0.000001484 -0.000000530 0.000005132 26 6 0.000000219 0.000000087 -0.000000258 27 6 0.000000132 0.000002774 -0.000000148 28 6 -0.000000055 0.000001339 0.000000374 29 6 0.000000014 0.000003918 0.000000744 30 6 -0.000000031 0.000003336 0.000000654 31 6 -0.000000271 0.000004543 0.000001465 32 1 0.000000646 -0.000002035 -0.000002806 33 1 -0.000000483 -0.000001711 0.000001750 34 1 -0.000000333 -0.000003459 0.000000491 35 1 0.000000819 0.000002339 -0.000002801 36 1 0.000001036 0.000001360 -0.000003673 37 1 0.000001252 0.000000782 -0.000004814 38 1 -0.000000477 0.000001518 0.000001854 39 1 0.000000101 0.000002674 0.000000057 40 1 0.000000318 -0.000003511 -0.000001971 41 1 0.000000262 0.000002676 -0.000000616 42 1 -0.000000921 -0.000004563 0.000002720 43 1 0.000000216 -0.000003497 -0.000001309 44 1 -0.000001531 0.000000337 0.000006139 45 1 0.000000118 -0.000001395 -0.000000712 46 1 0.000000179 0.000003175 0.000000049 47 1 -0.000000050 0.000000835 0.000000365 48 1 -0.000000054 0.000005454 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006139 RMS 0.000001974 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 0.000000054 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= -1.82D-12 DEPred=-9.22D-12 R= 1.97D-01 Trust test= 1.97D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00276 0.00344 0.00390 0.00577 Eigenvalues --- 0.00822 0.00926 0.01153 0.01396 0.01602 Eigenvalues --- 0.01757 0.01846 0.01922 0.02104 0.02118 Eigenvalues --- 0.02179 0.02185 0.02196 0.02221 0.02225 Eigenvalues --- 0.02231 0.02240 0.02255 0.02262 0.02285 Eigenvalues --- 0.02293 0.02316 0.02319 0.02330 0.02375 Eigenvalues --- 0.02437 0.02522 0.02592 0.03135 0.03986 Eigenvalues --- 0.04883 0.05074 0.05142 0.05599 0.05680 Eigenvalues --- 0.05764 0.05848 0.06000 0.06229 0.06783 Eigenvalues --- 0.07827 0.08174 0.08403 0.09278 0.12864 Eigenvalues --- 0.15232 0.15347 0.15972 0.15983 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16011 Eigenvalues --- 0.16023 0.16112 0.16218 0.16684 0.17106 Eigenvalues --- 0.17945 0.19209 0.19642 0.22033 0.22084 Eigenvalues --- 0.22323 0.23009 0.23246 0.23976 0.24065 Eigenvalues --- 0.24496 0.24786 0.24833 0.24990 0.25029 Eigenvalues --- 0.25143 0.25480 0.25777 0.25935 0.27306 Eigenvalues --- 0.28213 0.28455 0.29579 0.30281 0.32294 Eigenvalues --- 0.32698 0.33531 0.34082 0.34854 0.34970 Eigenvalues --- 0.35001 0.35065 0.35223 0.35422 0.35857 Eigenvalues --- 0.35935 0.35940 0.35990 0.36036 0.36107 Eigenvalues --- 0.36160 0.36219 0.36403 0.36508 0.36625 Eigenvalues --- 0.37024 0.41536 0.42137 0.42907 0.43082 Eigenvalues --- 0.43757 0.44015 0.45048 0.46111 0.46702 Eigenvalues --- 0.46921 0.47247 0.47894 0.48108 0.48414 Eigenvalues --- 0.48876 0.49323 0.49751 0.50865 0.52781 Eigenvalues --- 0.53670 0.54153 0.55679 0.56936 0.60571 Eigenvalues --- 0.63509 0.66029 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.72305703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46842909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21519 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 -0.00001 -0.00001 -2.87138 D6 -0.79458 -0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 -0.00000 0.00000 -0.00001 -0.00001 1.32971 D8 3.02545 0.00000 0.00000 0.00001 0.00001 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 0.00001 0.00001 -1.01600 D11 1.05722 0.00000 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-0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.189135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591597 2.604999 2 9 0 -3.552944 -0.920475 1.743587 3 9 0 -6.929922 -0.948424 -1.487242 4 8 0 -0.781897 0.294423 -1.226487 5 7 0 -2.161066 1.985832 0.795444 6 7 0 1.557127 -1.052893 0.243437 7 7 0 -1.950208 2.721889 -0.316266 8 7 0 -3.767429 3.465809 0.787363 9 7 0 8.635628 0.817366 -1.739855 10 6 0 -1.499676 -0.194217 -0.122508 11 6 0 -0.867836 -1.558416 0.270547 12 6 0 -1.360728 0.809223 1.041904 13 6 0 -2.968094 -0.399477 -0.485022 14 6 0 -0.773105 -2.485079 -0.938217 15 6 0 0.485781 -1.379684 0.890907 16 6 0 -3.928624 -0.755507 0.453827 17 6 0 -3.409840 -0.237375 -1.795168 18 6 0 2.648444 -0.944543 1.073021 19 6 0 -5.262024 -0.945834 0.152870 20 6 0 -4.739058 -0.419175 -2.150582 21 6 0 -3.254303 2.433105 1.428349 22 6 0 2.387834 -1.199234 2.391993 23 6 0 -5.642915 -0.770317 -1.165508 24 6 0 3.942554 -0.573191 0.491529 25 6 0 -2.938444 3.596717 -0.272015 26 6 0 5.117088 -0.565973 1.250339 27 6 0 4.007944 -0.215526 -0.858632 28 6 0 6.324076 -0.208037 0.682070 29 6 0 5.210748 0.143217 -1.437251 30 6 0 6.377877 0.149738 -0.668849 31 6 0 7.623609 0.518294 -1.260307 32 1 0 -1.528117 -1.995593 1.020872 33 1 0 -0.314397 1.100780 1.115781 34 1 0 -1.681955 0.381170 1.986603 35 1 0 -0.089566 -2.061794 -1.669591 36 1 0 -1.750878 -2.614189 -1.399440 37 1 0 -0.400398 -3.461558 -0.634124 38 1 0 -1.004136 1.236132 -1.314551 39 1 0 -2.679874 0.031781 -2.543815 40 1 0 -5.973354 -1.216785 0.917381 41 1 0 -5.075835 -0.292610 -3.168449 42 1 0 -3.625311 1.984694 2.334774 43 1 0 3.061753 -1.176686 3.230774 44 1 0 -3.056522 4.353976 -1.028560 45 1 0 5.093225 -0.849664 2.293142 46 1 0 3.098815 -0.222895 -1.441295 47 1 0 7.227955 -0.206391 1.273771 48 1 0 5.254369 0.419806 -2.480766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532000 4.239813 6.277808 0.000000 5 N 4.945806 3.359006 6.046694 2.975092 0.000000 6 N 2.557870 5.327365 8.662342 3.073593 4.833582 7 N 5.861016 4.480912 6.296025 2.843597 1.349866 8 N 7.011067 4.494425 5.887329 4.798612 2.184216 9 N 9.332587 12.795145 15.667424 9.445993 11.151755 10 C 3.792988 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341198 2.383591 3.809154 12 C 3.549681 2.879241 6.364105 2.397011 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953197 4.167441 6.369390 2.794424 4.992099 15 C 1.745062 4.153220 7.799630 2.982113 4.282710 16 C 5.203662 1.353452 3.579491 3.718561 3.279619 17 C 6.194915 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237584 9.914639 4.311614 5.638752 19 C 6.511296 2.334947 2.339200 4.848959 4.315496 20 C 7.345606 4.101551 2.349470 4.125808 4.594471 21 C 5.787839 3.381577 5.783216 4.211282 1.340071 22 C 1.711849 5.982556 10.096135 5.037023 5.778070 23 C 7.454658 3.585159 1.338515 4.976634 4.854376 24 C 3.973770 7.607282 11.057444 5.101448 6.625340 25 C 6.977942 4.984504 6.169844 4.057937 2.082963 26 C 4.699757 8.691285 12.360060 6.455461 7.725941 27 C 4.959938 8.027175 10.980401 4.830936 6.755637 28 C 6.070183 9.959413 13.450745 7.374952 8.764904 29 C 6.275321 9.383575 12.189752 5.998256 7.919835 30 C 6.752023 10.275525 13.378088 7.182914 8.856011 31 C 8.175698 11.662280 14.629014 8.408555 10.105427 32 H 2.792025 2.403771 6.047040 3.294182 4.037720 33 H 3.250904 3.868824 7.398658 2.520910 2.072708 34 H 3.180722 2.292147 6.432463 3.337899 2.055078 35 H 4.378754 4.994735 6.932771 2.495480 5.172115 36 H 4.823065 3.999341 5.441045 3.070645 5.113312 37 H 3.908749 4.695653 7.048286 3.821496 5.900650 38 H 5.136566 4.527647 6.317994 0.971577 2.520439 39 H 6.388158 4.477819 4.487767 2.325221 3.903604 40 H 6.927741 2.574645 2.601779 5.816454 4.980478 41 H 8.293884 5.180879 2.587313 4.749076 5.422142 42 H 5.645988 2.965594 5.842213 4.860514 2.124513 43 H 2.444681 6.784658 11.051939 6.066711 6.573445 44 H 7.932840 5.979220 6.582482 4.657581 3.120407 45 H 4.431688 8.663905 12.603853 6.943614 7.931448 46 H 4.881843 7.407833 10.055051 3.920929 6.127627 47 H 6.771003 10.814732 14.443659 8.405941 9.653411 48 H 7.094602 9.859527 12.301060 6.166477 8.256794 6 7 8 9 10 6 N 0.000000 7 N 5.183015 0.000000 8 N 7.004672 2.252489 0.000000 9 N 7.585281 10.849596 12.932010 0.000000 10 C 3.196136 2.957058 4.400723 10.313268 0.000000 11 C 2.477244 4.453862 5.823880 10.000094 1.553948 12 C 3.552310 2.418760 3.593668 10.376193 1.543390 13 C 4.629820 3.287476 4.147087 11.734636 1.526369 14 C 2.979504 5.374468 6.881618 10.003650 2.537978 15 C 1.293751 4.920794 6.448203 8.841263 2.524754 16 C 5.497833 4.074242 4.237539 12.850937 2.558710 17 C 5.430630 3.615926 4.528897 12.091685 2.539367 18 C 1.375108 6.043215 7.790779 6.845653 4.381686 19 C 6.820593 4.963910 4.700956 14.136337 3.846561 20 C 6.765713 4.583523 4.966758 13.438004 3.828483 21 C 6.058552 2.197211 1.319333 12.410422 3.519473 22 C 2.308199 6.444259 7.888265 7.757176 4.737669 23 C 7.342042 5.152941 5.027516 14.378018 4.311168 24 C 2.445797 6.799612 8.708896 5.379374 5.489857 25 C 6.488045 1.320565 1.351530 11.993268 4.057534 26 C 3.731523 7.950532 9.767511 4.820270 6.767901 27 C 2.814648 6.664995 8.758879 4.822745 5.556637 28 C 4.861068 8.834304 10.739959 3.501491 7.865026 29 C 4.195752 7.693208 9.828336 3.503690 6.846327 30 C 5.051556 8.723375 10.772377 2.586546 7.903963 31 C 6.444539 9.869399 11.943055 1.159134 9.221529 32 H 3.318407 4.921456 5.907279 10.901196 2.133795 33 H 2.983604 2.711942 4.198173 9.398825 2.148316 34 H 3.948015 3.294560 3.911825 10.978582 2.193774 35 H 2.718300 5.308210 7.079385 9.188227 2.805302 36 H 4.009936 5.448552 6.768675 10.943992 2.747712 37 H 3.225474 6.382630 7.832365 10.058906 3.485065 38 H 3.771874 2.024623 4.126171 9.658224 1.926766 39 H 5.186277 3.568062 4.906329 11.371195 2.703085 40 H 7.562354 5.763743 5.177807 14.987362 4.705402 41 H 7.497678 5.195353 5.611246 13.830297 4.698548 42 H 6.360684 3.221403 2.146713 12.972890 3.912060 43 H 3.347149 7.273247 8.611663 7.729908 5.745988 44 H 7.220663 2.096426 2.142850 12.236009 4.891908 45 H 4.092258 8.317147 9.970048 5.620736 7.052043 46 H 2.429819 5.952317 8.106711 5.641594 4.783946 47 H 5.825499 9.764309 11.602591 3.480167 8.838625 48 H 4.822833 7.867056 10.067355 3.484238 7.180217 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526037 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480401 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531871 3.652836 1.392085 3.569161 4.867827 18 C 3.658556 4.376086 5.854067 4.257385 2.213509 19 C 4.438242 4.369293 2.442852 4.869306 5.811213 20 C 4.705963 4.807706 2.431211 4.633202 6.121452 21 C 4.792491 2.524273 3.430222 5.995457 5.367907 22 C 3.902427 4.461878 6.132112 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167893 6.493157 24 C 4.915217 5.508065 6.981467 5.285539 3.572004 25 C 5.581862 3.462035 4.001976 6.490050 6.151607 26 C 6.145263 6.625460 8.270996 6.570169 4.715964 27 C 5.181857 5.786605 6.988458 5.292980 4.101437 28 C 7.329153 7.760188 9.367133 7.627597 5.958360 29 C 6.539214 7.055074 8.251953 6.554653 5.483143 30 C 7.503374 7.952836 9.363899 7.625704 6.284008 31 C 8.874733 9.279177 10.659623 8.923497 7.692765 32 H 1.090909 2.809885 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714707 1.085759 2.893526 4.194754 3.000039 35 H 2.150169 4.148590 3.528800 1.086877 2.711540 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687310 3.998954 1.088529 2.728595 38 H 3.215683 2.421217 2.687093 3.747321 3.731809 39 H 3.705785 3.898967 2.123131 3.542357 4.879644 40 H 5.157656 5.039497 3.415598 5.665192 6.461243 41 H 5.579983 5.722161 3.413909 5.319242 6.970773 42 H 4.941491 2.860347 3.750661 6.231085 5.504986 43 H 4.934606 5.319147 7.125325 5.813649 3.485945 44 H 6.436956 4.441600 4.785245 7.210743 7.007647 45 H 6.334625 6.780192 8.538485 6.894207 4.845175 46 H 4.521984 5.207597 6.144349 4.512463 3.688532 47 H 8.268995 8.651631 10.348433 8.608268 6.854204 48 H 6.997462 7.504688 8.500771 6.866458 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740134 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401712 4.188880 6.810079 4.132193 4.811314 22 C 6.622010 7.215990 1.368383 7.974849 8.487406 23 C 2.358233 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707104 1.466546 9.218341 9.076059 25 C 4.522073 4.152405 7.324308 5.119992 4.785249 26 C 9.082690 9.060442 2.503789 10.443884 10.427436 27 C 8.062459 7.476704 2.472042 9.353545 8.844244 28 C 10.269843 10.044237 3.769026 11.621623 11.421971 29 C 9.376140 8.636405 3.748345 10.648638 9.991184 30 C 10.406913 9.859912 4.259135 11.720188 11.229668 31 C 11.747975 11.072223 5.686527 13.045317 12.430084 32 H 2.760758 3.816057 4.307098 3.974605 4.780518 33 H 4.116628 4.454891 3.600500 5.440115 5.705875 34 H 2.947703 4.203567 4.620011 4.235612 5.206028 35 H 4.577516 3.790580 4.033221 5.596522 4.954526 36 H 3.410554 2.925406 5.315526 4.185836 3.783057 37 H 4.577634 4.560715 4.306407 5.530248 5.511779 38 H 3.955555 2.861753 4.878236 5.004390 4.169968 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337463 4.694725 7.037930 4.003440 5.209360 43 H 7.533538 8.247661 2.209211 8.877615 9.507127 44 H 5.391182 4.668300 8.064588 5.860717 5.183901 45 H 9.207915 9.454697 2.733980 10.574554 10.798416 46 H 7.297949 6.518284 2.654317 8.542109 7.872348 47 H 11.200138 11.071677 4.642962 12.561958 12.449131 48 H 9.711877 8.716103 4.613208 10.926826 10.034016 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763977 8.793902 0.000000 24 C 7.855583 2.533940 9.729637 0.000000 25 C 2.084465 7.646392 5.213777 8.082033 0.000000 26 C 8.894175 3.025430 11.029766 1.398348 9.194409 27 C 8.061375 3.762846 9.671662 1.398261 7.945416 28 C 9.963830 4.404579 12.121823 2.416876 10.058863 29 C 9.225634 4.943090 10.895430 2.416971 8.927137 30 C 10.118838 5.206623 12.066176 2.792830 9.941478 31 C 11.367689 6.610790 13.329298 4.220242 11.045831 32 H 4.770651 4.224788 4.818000 5.677295 5.910541 33 H 3.242813 3.771052 6.090845 4.616654 3.878312 34 H 2.644685 4.384655 5.191428 5.897555 4.125513 35 H 6.310063 4.835079 5.723783 4.810859 6.487532 36 H 5.977612 5.788437 4.313066 6.336924 6.423142 37 H 6.866266 4.695714 5.916852 5.335821 7.509464 38 H 3.744261 5.583452 5.056315 5.568242 3.225025 39 H 4.677008 7.180478 3.364922 7.309983 4.235174 40 H 4.579958 8.490244 2.155679 9.945893 5.813358 41 H 5.646065 9.351301 2.135780 9.736811 5.299493 42 H 1.077184 6.804306 4.890071 8.198348 3.140979 43 H 7.494791 1.076210 9.760311 2.939980 8.429547 44 H 3.124942 8.495842 5.741652 8.693371 1.076915 45 H 9.011418 2.729672 11.279772 2.155526 9.531948 46 H 7.459979 4.019059 8.763194 2.137852 7.239140 47 H 10.810577 5.065860 13.112109 3.397103 10.963976 48 H 9.577684 5.880654 11.040701 3.397269 9.060548 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398528 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683063 4.930882 6.780150 6.161341 6.991131 34 H 6.904068 6.389551 8.132989 7.699919 8.489162 35 H 6.154081 4.566831 7.078243 5.745380 6.907979 36 H 7.641039 6.261796 8.679121 7.487921 8.616827 37 H 6.509859 5.479106 7.585269 6.717468 7.680343 38 H 6.877182 5.237951 7.731418 6.311442 7.489413 39 H 8.691694 6.901298 9.567391 7.968615 9.250528 40 H 11.114510 10.187397 12.340977 11.509910 12.527426 41 H 11.112880 9.373166 12.032939 10.440343 11.731632 42 H 9.171230 8.561858 10.321328 9.782390 10.604367 43 H 2.918818 4.306083 4.251697 5.305731 5.288018 44 H 9.808526 8.415219 10.570423 9.286833 10.335032 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306445 3.327108 0.000000 34 H 9.856711 2.570078 1.773806 0.000000 35 H 8.143552 3.051623 4.220274 4.676700 0.000000 36 H 9.884980 2.508026 4.710712 4.521306 1.771462 37 H 8.978642 2.481898 4.887176 4.824640 1.768657 38 H 8.657726 4.021543 2.529936 3.476783 3.440757 39 H 10.394511 4.259552 4.486745 4.652161 3.443403 40 H 13.879129 4.514131 6.118355 4.702424 6.482702 41 H 12.867573 5.747770 6.554956 6.208620 5.499042 42 H 11.900132 4.686923 3.637225 2.543452 6.701529 43 H 6.622183 5.159572 4.588947 5.145643 5.893030 44 H 11.350390 6.844941 4.764529 5.173377 7.097595 45 H 4.571778 6.839152 5.867945 6.892894 6.635799 46 H 4.588669 5.532922 4.465508 5.913640 3.687742 47 H 2.665195 8.940582 7.656417 8.957671 8.102593 48 H 2.666931 8.006106 6.664084 8.250543 5.947603 36 37 38 39 40 36 H 0.000000 37 H 1.768485 0.000000 38 H 3.922984 4.784953 0.000000 39 H 3.028826 4.587630 2.402009 0.000000 40 H 5.014947 6.205160 5.974232 4.938198 0.000000 41 H 4.424303 6.190699 4.727866 2.497203 4.284116 42 H 6.213500 6.991143 4.555050 5.339321 4.215658 43 H 6.831304 5.669617 6.558439 8.232409 9.326658 44 H 7.099125 8.263967 3.743665 4.595566 6.582398 45 H 7.974362 6.750612 7.385378 9.197508 11.157807 46 H 5.407361 4.835799 4.356493 5.888434 9.426315 47 H 9.672797 8.510461 8.749149 10.620535 13.244715 48 H 7.710245 7.102919 6.418358 7.943975 11.844306 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389994 7.450770 0.000000 44 H 5.499774 4.153195 9.282426 0.000000 45 H 11.556342 9.167780 2.261189 10.223988 0.000000 46 H 8.355406 8.021597 4.768577 7.681553 4.279782 47 H 13.081437 11.122948 4.704102 11.483385 2.451528 48 H 10.377550 10.221889 6.322819 9.309000 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682918911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3284589613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3110 589. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000413 -0.000003615 -0.000002033 2 9 0.000000171 -0.000003797 -0.000001335 3 9 0.000000460 -0.000000416 -0.000001647 4 8 -0.000000164 0.000001550 0.000000624 5 7 -0.000000621 -0.000002059 0.000002671 6 7 0.000000373 0.000000117 -0.000001248 7 7 -0.000000821 -0.000000352 0.000003941 8 7 -0.000001444 -0.000002401 0.000004725 9 7 -0.000000241 0.000005672 0.000001876 10 6 0.000000024 -0.000000394 -0.000000175 11 6 0.000000573 -0.000000795 -0.000002223 12 6 -0.000000507 -0.000001898 0.000001081 13 6 0.000000189 -0.000000367 -0.000000543 14 6 0.000000945 0.000001127 -0.000003339 15 6 0.000000382 -0.000000978 -0.000001818 16 6 0.000000178 -0.000002082 -0.000001279 17 6 0.000000145 0.000001313 -0.000000416 18 6 0.000000320 -0.000000555 -0.000001034 19 6 0.000000268 -0.000002145 -0.000001626 20 6 0.000000241 0.000001337 -0.000000733 21 6 -0.000001026 -0.000002898 0.000003357 22 6 0.000000199 -0.000002442 -0.000001447 23 6 0.000000291 -0.000000419 -0.000001232 24 6 0.000000080 0.000000721 -0.000000478 25 6 -0.000001509 -0.000000853 0.000005325 26 6 0.000000004 0.000000094 -0.000000396 27 6 0.000000049 0.000002632 0.000000324 28 6 0.000000033 0.000001340 0.000000147 29 6 0.000000018 0.000004003 0.000000753 30 6 -0.000000075 0.000003257 0.000000894 31 6 -0.000000012 0.000004604 0.000001391 32 1 0.000000585 -0.000002022 -0.000002803 33 1 -0.000000554 -0.000001695 0.000001657 34 1 -0.000000286 -0.000003472 0.000000666 35 1 0.000000850 0.000002384 -0.000002817 36 1 0.000000990 0.000001361 -0.000003700 37 1 0.000001294 0.000000751 -0.000004828 38 1 -0.000000372 0.000001463 0.000001889 39 1 0.000000147 0.000002631 -0.000000002 40 1 0.000000358 -0.000003490 -0.000001998 41 1 0.000000287 0.000002657 -0.000000580 42 1 -0.000000958 -0.000004762 0.000002799 43 1 0.000000153 -0.000003486 -0.000001351 44 1 -0.000001563 0.000000308 0.000006225 45 1 0.000000107 -0.000001447 -0.000000716 46 1 0.000000083 0.000003206 0.000000047 47 1 -0.000000050 0.000000824 0.000000292 48 1 -0.000000007 0.000005486 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000069 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= -5.00D-12 DEPred=-2.19D-11 R= 2.29D-01 Trust test= 2.29D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00193 0.00257 0.00357 0.00395 0.00574 Eigenvalues --- 0.00825 0.00935 0.01151 0.01409 0.01598 Eigenvalues --- 0.01741 0.01847 0.01922 0.02105 0.02118 Eigenvalues --- 0.02179 0.02185 0.02194 0.02221 0.02225 Eigenvalues --- 0.02231 0.02239 0.02255 0.02263 0.02284 Eigenvalues --- 0.02292 0.02316 0.02319 0.02330 0.02372 Eigenvalues --- 0.02436 0.02520 0.02584 0.03113 0.03980 Eigenvalues --- 0.04884 0.05122 0.05188 0.05597 0.05682 Eigenvalues --- 0.05762 0.05863 0.06031 0.06243 0.06792 Eigenvalues --- 0.07824 0.08179 0.08449 0.09277 0.12858 Eigenvalues --- 0.15152 0.15267 0.15968 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16010 Eigenvalues --- 0.16015 0.16075 0.16223 0.16671 0.17078 Eigenvalues --- 0.17806 0.19199 0.19777 0.21799 0.22087 Eigenvalues --- 0.22311 0.22996 0.23218 0.23967 0.24032 Eigenvalues --- 0.24497 0.24789 0.24805 0.24995 0.25025 Eigenvalues --- 0.25136 0.25483 0.25711 0.25932 0.27298 Eigenvalues --- 0.28234 0.28479 0.29617 0.30228 0.32300 Eigenvalues --- 0.32785 0.33541 0.34096 0.34833 0.34968 Eigenvalues --- 0.34997 0.35060 0.35215 0.35410 0.35855 Eigenvalues --- 0.35933 0.35937 0.35985 0.36036 0.36106 Eigenvalues --- 0.36161 0.36172 0.36400 0.36505 0.36640 Eigenvalues --- 0.37030 0.41504 0.42124 0.42908 0.43030 Eigenvalues --- 0.43647 0.44110 0.44978 0.46105 0.46568 Eigenvalues --- 0.46942 0.47252 0.47847 0.48092 0.48412 Eigenvalues --- 0.48902 0.49234 0.49607 0.50870 0.52782 Eigenvalues --- 0.53685 0.54182 0.55648 0.56934 0.60764 Eigenvalues --- 0.63565 0.66031 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.69254800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92717823D-03 Quartic linear search produced a step of -0.40042. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 -0.00000 0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 -0.00000 1.55874 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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=-1.725582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591618 2.605000 2 9 0 -3.552943 -0.920458 1.743595 3 9 0 -6.929925 -0.948423 -1.487230 4 8 0 -0.781897 0.294411 -1.226492 5 7 0 -2.161054 1.985835 0.795431 6 7 0 1.557124 -1.052896 0.243441 7 7 0 -1.950194 2.721884 -0.316283 8 7 0 -3.767414 3.465816 0.787340 9 7 0 8.635615 0.817402 -1.739848 10 6 0 -1.499675 -0.194222 -0.122509 11 6 0 -0.867839 -1.558421 0.270550 12 6 0 -1.360721 0.809225 1.041897 13 6 0 -2.968095 -0.399479 -0.485019 14 6 0 -0.773109 -2.485086 -0.938212 15 6 0 0.485779 -1.379691 0.890910 16 6 0 -3.928624 -0.755498 0.453834 17 6 0 -3.409842 -0.237387 -1.795166 18 6 0 2.648442 -0.944552 1.073024 19 6 0 -5.262026 -0.945824 0.152880 20 6 0 -4.739060 -0.419186 -2.150576 21 6 0 -3.254290 2.433115 1.428333 22 6 0 2.387834 -1.199252 2.391995 23 6 0 -5.642917 -0.770317 -1.165499 24 6 0 3.942550 -0.573193 0.491532 25 6 0 -2.938428 3.596714 -0.272038 26 6 0 5.117090 -0.566005 1.250333 27 6 0 4.007932 -0.215490 -0.858619 28 6 0 6.324076 -0.208060 0.682065 29 6 0 5.210734 0.143263 -1.437237 30 6 0 6.377869 0.149754 -0.668844 31 6 0 7.623599 0.518321 -1.260301 32 1 0 -1.528122 -1.995594 1.020876 33 1 0 -0.314388 1.100777 1.115769 34 1 0 -1.681947 0.381178 1.986599 35 1 0 -0.089569 -2.061804 -1.669586 36 1 0 -1.750882 -2.614196 -1.399435 37 1 0 -0.400403 -3.461566 -0.634116 38 1 0 -1.004132 1.236121 -1.314559 39 1 0 -2.679876 0.031761 -2.543816 40 1 0 -5.973355 -1.216766 0.917394 41 1 0 -5.075838 -0.292628 -3.168445 42 1 0 -3.625300 1.984711 2.334761 43 1 0 3.061754 -1.176708 3.230774 44 1 0 -3.056504 4.353969 -1.028588 45 1 0 5.093233 -0.849728 2.293127 46 1 0 3.098797 -0.222837 -1.441275 47 1 0 7.227960 -0.206438 1.273758 48 1 0 5.254348 0.419883 -2.480744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532009 4.239813 6.277808 0.000000 5 N 4.945822 3.359004 6.046697 2.975089 0.000000 6 N 2.557870 5.327362 8.662340 3.073590 4.833573 7 N 5.861031 4.480910 6.296030 2.843593 1.349866 8 N 7.011084 4.494421 5.887330 4.798608 2.184217 9 N 9.332587 12.795134 15.667418 9.445982 11.151723 10 C 3.792995 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128361 6.341197 2.383591 3.809154 12 C 3.549695 2.879239 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410545 2.824993 14 C 3.953191 4.167449 6.369391 2.794421 4.992098 15 C 1.745062 4.153221 7.799629 2.982115 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279619 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914637 4.311615 5.638747 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787856 3.381573 5.783217 4.211279 1.340071 22 C 1.711849 5.982556 10.096134 5.037029 5.778077 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607277 11.057441 5.101445 6.625327 25 C 6.977957 4.984501 6.169847 4.057932 2.082963 26 C 4.699758 8.691284 12.360060 6.455465 7.725943 27 C 4.959937 8.027162 10.980394 4.830921 6.755598 28 C 6.070184 9.959411 13.450744 7.374952 8.764899 29 C 6.275320 9.383561 12.189744 5.998240 7.919793 30 C 6.752023 10.275516 13.378083 7.182906 8.855986 31 C 8.175698 11.662270 14.629008 8.408546 10.105397 32 H 2.792024 2.403777 6.047036 3.294182 4.037723 33 H 3.250922 3.868824 7.398659 2.520908 2.072708 34 H 3.180735 2.292146 6.432465 3.337899 2.055079 35 H 4.378750 4.994741 6.932773 2.495476 5.172111 36 H 4.823061 3.999351 5.441047 3.070641 5.113312 37 H 3.908739 4.695662 7.048287 3.821493 5.900650 38 H 5.136578 4.527646 6.317995 0.971577 2.520436 39 H 6.388161 4.477819 4.487767 2.325221 3.903607 40 H 6.927742 2.574646 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.646004 2.965589 5.842212 4.860511 2.124513 43 H 2.444681 6.784658 11.051938 6.066718 6.573454 44 H 7.932856 5.979217 6.582485 4.657576 3.120407 45 H 4.431689 8.663911 12.603855 6.943625 7.931468 46 H 4.881840 7.407815 10.055042 3.920901 6.127570 47 H 6.771004 10.814733 14.443660 8.405945 9.653416 48 H 7.094601 9.859509 12.301050 6.166453 8.256737 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004662 2.252489 0.000000 9 N 7.585280 10.849559 12.931971 0.000000 10 C 3.196132 2.957057 4.400720 10.313256 0.000000 11 C 2.477244 4.453861 5.823879 10.000093 1.553948 12 C 3.552301 2.418760 3.593668 10.376169 1.543390 13 C 4.629818 3.287477 4.147085 11.734627 1.526369 14 C 2.979506 5.374464 6.881615 10.003656 2.537978 15 C 1.293751 4.920793 6.448202 8.841263 2.524754 16 C 5.497831 4.074243 4.237536 12.850928 2.558710 17 C 5.430628 3.615930 4.528897 12.091677 2.539367 18 C 1.375108 6.043209 7.790774 6.845653 4.381685 19 C 6.820591 4.963912 4.700954 14.136329 3.846561 20 C 6.765711 4.583528 4.966759 13.437997 3.828483 21 C 6.058543 2.197211 1.319333 12.410387 3.519472 22 C 2.308199 6.444266 7.888273 7.757176 4.737672 23 C 7.342040 5.152945 5.027516 14.378011 4.311168 24 C 2.445797 6.799598 8.708883 5.379374 5.489852 25 C 6.488034 1.320565 1.351530 11.993228 4.057532 26 C 3.731522 7.950535 9.767515 4.820271 6.767902 27 C 2.814648 6.664951 8.758836 4.822746 5.556622 28 C 4.861067 8.834298 10.739954 3.501492 7.865024 29 C 4.195752 7.693160 9.828287 3.503690 6.846312 30 C 5.051555 8.723347 10.772348 2.586546 7.903954 31 C 6.444538 9.869365 11.943020 1.159134 9.221519 32 H 3.318407 4.921457 5.907281 10.901196 2.133795 33 H 2.983592 2.711941 4.198173 9.398797 2.148316 34 H 3.948006 3.294560 3.911826 10.978560 2.193774 35 H 2.718301 5.308204 7.079380 9.188231 2.805300 36 H 4.009938 5.448550 6.768673 10.943996 2.747712 37 H 3.225478 6.382627 7.832363 10.058918 3.485065 38 H 3.771869 2.024619 4.126166 9.658205 1.926766 39 H 5.186275 3.568067 4.906330 11.371188 2.703085 40 H 7.562353 5.763744 5.177805 14.987353 4.705402 41 H 7.497676 5.195359 5.611249 13.830292 4.698548 42 H 6.360675 3.221403 2.146713 12.972859 3.912058 43 H 3.347149 7.273257 8.611674 7.729908 5.745992 44 H 7.220652 2.096426 2.142850 12.235964 4.891905 45 H 4.092256 8.317169 9.970074 5.620736 7.052051 46 H 2.429819 5.952252 8.106648 5.641594 4.783922 47 H 5.825498 9.764313 11.602599 3.480167 8.838627 48 H 4.822833 7.866990 10.067287 3.484238 7.180196 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531868 3.652837 1.392085 3.569157 4.867826 18 C 3.658556 4.376081 5.854066 4.257385 2.213509 19 C 4.438243 4.369294 2.442852 4.869310 5.811212 20 C 4.705960 4.807708 2.431211 4.633200 6.121450 21 C 4.792491 2.524273 3.430220 5.995456 5.367907 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508054 6.981464 5.285541 3.572003 25 C 5.581861 3.462035 4.001975 6.490046 6.151606 26 C 6.145262 6.625461 8.270997 6.570164 4.715964 27 C 5.181856 5.786574 6.988446 5.292991 4.101436 28 C 7.329152 7.760184 9.367132 7.627593 5.958359 29 C 6.539213 7.055042 8.251940 6.554664 5.483143 30 C 7.503373 7.952817 9.363892 7.625708 6.284008 31 C 8.874732 9.279156 10.659615 8.923502 7.692765 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222811 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747318 3.731810 39 H 3.705781 3.898969 2.123131 3.542350 4.879642 40 H 5.157657 5.039497 3.415598 5.665198 6.461243 41 H 5.579979 5.722163 3.413909 5.319237 6.970771 42 H 4.941492 2.860346 3.750658 6.231086 5.504986 43 H 4.934606 5.319154 7.125327 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210738 7.007646 45 H 6.334623 6.780208 8.538491 6.894195 4.845173 46 H 4.521984 5.207552 6.144331 4.512483 3.688532 47 H 8.268993 8.651634 10.348435 8.608261 6.854203 48 H 6.997462 7.504646 8.500755 6.866475 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188881 6.810075 4.132192 4.811315 22 C 6.622011 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707102 1.466546 9.218338 9.076057 25 C 4.522072 4.152407 7.324303 5.119992 4.785252 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062448 7.476695 2.472041 9.353536 8.844237 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376128 8.636395 3.748345 10.648627 9.991176 30 C 10.406905 9.859906 4.259135 11.720182 11.229663 31 C 11.747967 11.072217 5.686527 13.045310 12.430078 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116627 4.454892 3.600494 5.440115 5.705876 34 H 2.947705 4.203569 4.620005 4.235614 5.206030 35 H 4.577520 3.790578 4.033220 5.596526 4.954525 36 H 3.410561 2.925401 5.315526 4.185843 3.783053 37 H 4.577639 4.560711 4.306407 5.530252 5.511776 38 H 3.955555 2.861756 4.878236 5.004390 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337459 4.694724 7.037925 4.003437 5.209360 43 H 7.533539 8.247664 2.209210 8.877615 9.507128 44 H 5.391181 4.668302 8.064583 5.860717 5.183904 45 H 9.207920 9.454702 2.733980 10.574558 10.798419 46 H 7.297933 6.518269 2.654316 8.542096 7.872336 47 H 11.200139 11.071679 4.642962 12.561959 12.449133 48 H 9.711861 8.716088 4.613208 10.926813 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763978 8.793902 0.000000 24 C 7.855570 2.533940 9.729635 0.000000 25 C 2.084465 7.646400 5.213780 8.082019 0.000000 26 C 8.894178 3.025431 11.029767 1.398348 9.194413 27 C 8.061335 3.762844 9.671655 1.398261 7.945370 28 C 9.963825 4.404580 12.121822 2.416876 10.058857 29 C 9.225591 4.943089 10.895421 2.416971 8.927085 30 C 10.118812 5.206623 12.066171 2.792830 9.941447 31 C 11.367658 6.610791 13.329292 4.220242 11.045795 32 H 4.770655 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771059 6.090846 4.616640 3.878311 34 H 2.644687 4.384657 5.191431 5.897543 4.125513 35 H 6.310060 4.835075 5.723786 4.810860 6.487525 36 H 5.977613 5.788434 4.313068 6.336925 6.423138 37 H 6.866267 4.695708 5.916852 5.335825 7.509460 38 H 3.744257 5.583459 5.056317 5.568236 3.225020 39 H 4.677010 7.180480 3.364922 7.309981 4.235177 40 H 4.579957 8.490243 2.155678 9.945889 5.813357 41 H 5.646067 9.351302 2.135780 9.736810 5.299498 42 H 1.077184 6.804312 4.890069 8.198336 3.140979 43 H 7.494800 1.076210 9.760311 2.939980 8.429558 44 H 3.124942 8.495850 5.741654 8.693356 1.076915 45 H 9.011440 2.729675 11.279775 2.155525 9.531973 46 H 7.459923 4.019056 8.763182 2.137852 7.239073 47 H 10.810582 5.065862 13.112110 3.397103 10.963982 48 H 9.577625 5.880653 11.040690 3.397269 9.060476 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485266 8.364350 33 H 5.683065 4.930844 6.780145 6.161302 6.991107 34 H 6.904068 6.389523 8.132983 7.699890 8.489144 35 H 6.154075 4.566843 7.078239 5.745390 6.907982 36 H 7.641034 6.261806 8.679117 7.487930 8.616830 37 H 6.509851 5.479127 7.585266 6.717488 7.680352 38 H 6.877187 5.237924 7.731417 6.311414 7.489398 39 H 8.691695 6.901289 9.567391 7.968605 9.250523 40 H 11.114509 10.187387 12.340975 11.509900 12.527420 41 H 11.112881 9.373160 12.032939 10.440337 11.731628 42 H 9.171233 8.561821 10.321324 9.782350 10.604342 43 H 2.918820 4.306081 4.251699 5.305730 5.288018 44 H 9.808530 8.415171 10.570417 9.286778 10.335000 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306419 3.327112 0.000000 34 H 9.856690 2.570084 1.773806 0.000000 35 H 8.143556 3.051623 4.220269 4.676700 0.000000 36 H 9.884984 2.508026 4.710711 4.521310 1.771463 37 H 8.978653 2.481899 4.887174 4.824644 1.768657 38 H 8.657709 4.021543 2.529933 3.476781 3.440753 39 H 10.394505 4.259546 4.486746 4.652163 3.443397 40 H 13.879122 4.514131 6.118355 4.702426 6.482707 41 H 12.867569 5.747764 6.554958 6.208622 5.499040 42 H 11.900104 4.686926 3.637226 2.543453 6.701527 43 H 6.622183 5.159572 4.588957 5.145647 5.893026 44 H 11.350351 6.844941 4.764528 5.173377 7.097586 45 H 4.571778 6.839150 5.867964 6.892906 6.635786 46 H 4.588670 5.532923 4.465452 5.913601 3.687764 47 H 2.665194 8.940582 7.656421 8.957671 8.102585 48 H 2.666931 8.006107 6.664033 8.250505 5.947620 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028815 4.587622 2.402014 0.000000 40 H 5.014956 6.205167 5.974231 4.938198 0.000000 41 H 4.424297 6.190692 4.727869 2.497203 4.284116 42 H 6.213502 6.991145 4.555046 5.339321 4.215655 43 H 6.831301 5.669611 6.558448 8.232412 9.326657 44 H 7.099120 8.263962 3.743659 4.595569 6.582398 45 H 7.974351 6.750592 7.385393 9.197514 11.157810 46 H 5.407378 4.835833 4.356449 5.888419 9.426302 47 H 9.672790 8.510451 8.749155 10.620538 13.244715 48 H 7.710259 7.102949 6.418318 7.943961 11.844292 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389995 7.450778 0.000000 44 H 5.499779 4.153195 9.282437 0.000000 45 H 11.556346 9.167802 2.261195 10.224014 0.000000 46 H 8.355396 8.021546 4.768573 7.681484 4.279781 47 H 13.081439 11.122954 4.704105 11.483393 2.451529 48 H 10.377540 10.221835 6.322816 9.308923 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687079830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288750527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2280 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2403 757. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000369 -0.000003429 -0.000002047 2 9 0.000000187 -0.000003801 -0.000001387 3 9 0.000000390 -0.000000414 -0.000001663 4 8 -0.000000091 0.000001455 0.000000503 5 7 -0.000000962 -0.000001800 0.000002884 6 7 0.000000346 0.000000245 -0.000001252 7 7 -0.000000993 -0.000000252 0.000003917 8 7 -0.000001390 -0.000002531 0.000005005 9 7 -0.000000229 0.000005630 0.000001892 10 6 0.000000034 -0.000000371 -0.000000209 11 6 0.000000492 -0.000000684 -0.000002148 12 6 -0.000000382 -0.000002014 0.000001248 13 6 0.000000134 -0.000000399 -0.000000639 14 6 0.000000940 0.000001044 -0.000003470 15 6 0.000000453 -0.000001143 -0.000001779 16 6 0.000000244 -0.000002078 -0.000001197 17 6 0.000000179 0.000001312 -0.000000388 18 6 0.000000209 -0.000000596 -0.000001037 19 6 0.000000271 -0.000002159 -0.000001541 20 6 0.000000277 0.000001342 -0.000000762 21 6 -0.000001004 -0.000003335 0.000003423 22 6 0.000000223 -0.000002529 -0.000001390 23 6 0.000000326 -0.000000411 -0.000001311 24 6 0.000000167 0.000000760 -0.000000387 25 6 -0.000001234 -0.000000754 0.000004999 26 6 0.000000064 0.000000061 -0.000000313 27 6 0.000000080 0.000002719 0.000000124 28 6 -0.000000035 0.000001346 0.000000313 29 6 -0.000000005 0.000003947 0.000000679 30 6 -0.000000041 0.000003295 0.000000758 31 6 -0.000000132 0.000004617 0.000001396 32 1 0.000000612 -0.000002011 -0.000002782 33 1 -0.000000517 -0.000001724 0.000001700 34 1 -0.000000294 -0.000003442 0.000000576 35 1 0.000000815 0.000002346 -0.000002782 36 1 0.000001009 0.000001352 -0.000003696 37 1 0.000001274 0.000000753 -0.000004816 38 1 -0.000000402 0.000001514 0.000001851 39 1 0.000000114 0.000002660 0.000000030 40 1 0.000000347 -0.000003505 -0.000001975 41 1 0.000000274 0.000002669 -0.000000598 42 1 -0.000000912 -0.000004651 0.000002703 43 1 0.000000170 -0.000003489 -0.000001332 44 1 -0.000001581 0.000000386 0.000006153 45 1 0.000000123 -0.000001404 -0.000000740 46 1 0.000000144 0.000003179 0.000000039 47 1 -0.000000036 0.000000834 0.000000345 48 1 -0.000000026 0.000005457 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006153 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000025 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= -4.41D-11 DEPred=-1.73D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00165 0.00285 0.00332 0.00387 0.00581 Eigenvalues --- 0.00821 0.00924 0.01141 0.01408 0.01600 Eigenvalues --- 0.01765 0.01846 0.01922 0.02104 0.02118 Eigenvalues --- 0.02179 0.02185 0.02195 0.02221 0.02225 Eigenvalues --- 0.02232 0.02240 0.02255 0.02263 0.02285 Eigenvalues --- 0.02292 0.02316 0.02319 0.02330 0.02374 Eigenvalues --- 0.02436 0.02523 0.02599 0.03130 0.03987 Eigenvalues --- 0.04895 0.05101 0.05198 0.05596 0.05679 Eigenvalues --- 0.05764 0.05844 0.06009 0.06248 0.06780 Eigenvalues --- 0.07802 0.08193 0.08443 0.09280 0.12885 Eigenvalues --- 0.15251 0.15304 0.15968 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16011 Eigenvalues --- 0.16016 0.16077 0.16220 0.16699 0.17106 Eigenvalues --- 0.17928 0.19173 0.19747 0.21972 0.22089 Eigenvalues --- 0.22326 0.23012 0.23250 0.23989 0.24050 Eigenvalues --- 0.24496 0.24796 0.24841 0.25000 0.25023 Eigenvalues --- 0.25147 0.25502 0.25743 0.25947 0.27328 Eigenvalues --- 0.28268 0.28484 0.29584 0.30252 0.32284 Eigenvalues --- 0.32722 0.33556 0.34090 0.34857 0.34968 Eigenvalues --- 0.34998 0.35064 0.35220 0.35414 0.35856 Eigenvalues --- 0.35934 0.35942 0.35989 0.36037 0.36109 Eigenvalues --- 0.36161 0.36190 0.36405 0.36504 0.36620 Eigenvalues --- 0.37069 0.41489 0.42117 0.42909 0.43111 Eigenvalues --- 0.43762 0.43998 0.45048 0.46120 0.46655 Eigenvalues --- 0.46947 0.47249 0.47876 0.48087 0.48421 Eigenvalues --- 0.48892 0.49283 0.49605 0.50911 0.52747 Eigenvalues --- 0.53660 0.54179 0.55701 0.56946 0.60619 Eigenvalues --- 0.63482 0.66069 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.49238768D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64925756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 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-0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12929 0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000021 0.000004 NO Predicted change in Energy=-3.270320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591596 2.605001 2 9 0 -3.552945 -0.920476 1.743588 3 9 0 -6.929921 -0.948427 -1.487243 4 8 0 -0.781897 0.294424 -1.226484 5 7 0 -2.161066 1.985833 0.795444 6 7 0 1.557127 -1.052893 0.243438 7 7 0 -1.950204 2.721890 -0.316264 8 7 0 -3.767431 3.465808 0.787356 9 7 0 8.635626 0.817366 -1.739858 10 6 0 -1.499676 -0.194217 -0.122506 11 6 0 -0.867836 -1.558416 0.270548 12 6 0 -1.360729 0.809224 1.041905 13 6 0 -2.968094 -0.399477 -0.485020 14 6 0 -0.773105 -2.485077 -0.938216 15 6 0 0.485781 -1.379684 0.890908 16 6 0 -3.928624 -0.755508 0.453828 17 6 0 -3.409840 -0.237375 -1.795167 18 6 0 2.648444 -0.944543 1.073022 19 6 0 -5.262024 -0.945836 0.152870 20 6 0 -4.739057 -0.419175 -2.150581 21 6 0 -3.254306 2.433104 1.428344 22 6 0 2.387834 -1.199232 2.391995 23 6 0 -5.642914 -0.770319 -1.165508 24 6 0 3.942554 -0.573191 0.491529 25 6 0 -2.938441 3.596717 -0.272018 26 6 0 5.117089 -0.565978 1.250337 27 6 0 4.007943 -0.215522 -0.858631 28 6 0 6.324077 -0.208042 0.682068 29 6 0 5.210746 0.143222 -1.437251 30 6 0 6.377876 0.149737 -0.668850 31 6 0 7.623608 0.518294 -1.260309 32 1 0 -1.528117 -1.995593 1.020873 33 1 0 -0.314397 1.100780 1.115783 34 1 0 -1.681957 0.381171 1.986604 35 1 0 -0.089566 -2.061791 -1.669589 36 1 0 -1.750878 -2.614189 -1.399439 37 1 0 -0.400396 -3.461557 -0.634124 38 1 0 -1.004134 1.236134 -1.314548 39 1 0 -2.679873 0.031782 -2.543813 40 1 0 -5.973354 -1.216787 0.917380 41 1 0 -5.075833 -0.292610 -3.168449 42 1 0 -3.625318 1.984692 2.334767 43 1 0 3.061753 -1.176683 3.230775 44 1 0 -3.056516 4.353977 -1.028563 45 1 0 5.093227 -0.849673 2.293139 46 1 0 3.098812 -0.222887 -1.441292 47 1 0 7.227957 -0.206400 1.273767 48 1 0 5.254365 0.419814 -2.480764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532000 4.239813 6.277808 0.000000 5 N 4.945807 3.359008 6.046695 2.975090 0.000000 6 N 2.557870 5.327365 8.662341 3.073593 4.833583 7 N 5.861015 4.480916 6.296031 2.843596 1.349866 8 N 7.011070 4.494427 5.887326 4.798608 2.184216 9 N 9.332588 12.795146 15.667422 9.445992 11.151754 10 C 3.792988 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341198 2.383591 3.809154 12 C 3.549682 2.879242 6.364105 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953197 4.167441 6.369389 2.794423 4.992099 15 C 1.745063 4.153221 7.799630 2.982113 4.282711 16 C 5.203663 1.353452 3.579491 3.718561 3.279621 17 C 6.194915 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237584 9.914638 4.311613 5.638753 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594471 21 C 5.787842 3.381577 5.783212 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037022 5.778070 23 C 7.454659 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607283 11.057443 5.101447 6.625340 25 C 6.977942 4.984507 6.169847 4.057934 2.082963 26 C 4.699757 8.691286 12.360059 6.455461 7.725944 27 C 4.959938 8.027174 10.980399 4.830934 6.755634 28 C 6.070184 9.959415 13.450745 7.374952 8.764906 29 C 6.275321 9.383574 12.189749 5.998254 7.919832 30 C 6.752024 10.275525 13.378086 7.182913 8.856011 31 C 8.175699 11.662281 14.629012 8.408554 10.105426 32 H 2.792025 2.403771 6.047040 3.294182 4.037721 33 H 3.250904 3.868825 7.398658 2.520909 2.072708 34 H 3.180724 2.292147 6.432463 3.337899 2.055078 35 H 4.378755 4.994734 6.932769 2.495479 5.172113 36 H 4.823065 3.999340 5.441044 3.070645 5.113312 37 H 3.908749 4.695654 7.048286 3.821495 5.900650 38 H 5.136565 4.527648 6.317996 0.971577 2.520437 39 H 6.388158 4.477819 4.487767 2.325220 3.903602 40 H 6.927742 2.574645 2.601779 5.816454 4.980480 41 H 8.293884 5.180879 2.587313 4.749076 5.422141 42 H 5.645992 2.965592 5.842204 4.860510 2.124513 43 H 2.444681 6.784659 11.051938 6.066709 6.573445 44 H 7.932840 5.979224 6.582487 4.657578 3.120407 45 H 4.431689 8.663908 12.603854 6.943615 7.931453 46 H 4.881842 7.407831 10.055048 3.920925 6.127621 47 H 6.771003 10.814734 14.443659 8.405941 9.653415 48 H 7.094602 9.859525 12.301057 6.166474 8.256789 6 7 8 9 10 6 N 0.000000 7 N 5.183014 0.000000 8 N 7.004672 2.252489 0.000000 9 N 7.585281 10.849591 12.932010 0.000000 10 C 3.196136 2.957059 4.400720 10.313267 0.000000 11 C 2.477244 4.453863 5.823879 10.000094 1.553948 12 C 3.552311 2.418760 3.593668 10.376193 1.543390 13 C 4.629820 3.287479 4.147084 11.734635 1.526369 14 C 2.979503 5.374468 6.881615 10.003648 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497833 4.074247 4.237538 12.850937 2.558710 17 C 5.430630 3.615929 4.528891 12.091683 2.539367 18 C 1.375108 6.043212 7.790780 6.845653 4.381686 19 C 6.820593 4.963916 4.700955 14.136336 3.846561 20 C 6.765712 4.583526 4.966752 13.438001 3.828483 21 C 6.058553 2.197211 1.319333 12.410423 3.519471 22 C 2.308199 6.444256 7.888266 7.757176 4.737668 23 C 7.342042 5.152946 5.027513 14.378016 4.311168 24 C 2.445797 6.799609 8.708897 5.379374 5.489856 25 C 6.488043 1.320565 1.351530 11.993264 4.057533 26 C 3.731523 7.950531 9.767515 4.820270 6.767901 27 C 2.814648 6.664988 8.758875 4.822746 5.556635 28 C 4.861068 8.834302 10.739962 3.501492 7.865026 29 C 4.195752 7.693201 9.828332 3.503691 6.846326 30 C 5.051555 8.723371 10.772377 2.586546 7.903962 31 C 6.444539 9.869394 11.943054 1.159134 9.221528 32 H 3.318407 4.921457 5.907279 10.901195 2.133795 33 H 2.983605 2.711940 4.198173 9.398826 2.148316 34 H 3.948017 3.294560 3.911826 10.978584 2.193774 35 H 2.718299 5.308208 7.079380 9.188225 2.805301 36 H 4.009936 5.448554 6.768671 10.943990 2.747712 37 H 3.225472 6.382629 7.832363 10.058903 3.485065 38 H 3.771873 2.024621 4.126167 9.658221 1.926766 39 H 5.186277 3.568063 4.906323 11.371192 2.703085 40 H 7.562354 5.763749 5.177808 14.987361 4.705402 41 H 7.497678 5.195356 5.611240 13.830294 4.698548 42 H 6.360686 3.221403 2.146713 12.972894 3.912057 43 H 3.347149 7.273244 8.611665 7.729908 5.745987 44 H 7.220660 2.096426 2.142850 12.236002 4.891907 45 H 4.092258 8.317149 9.970056 5.620736 7.052044 46 H 2.429818 5.952307 8.106703 5.641594 4.783943 47 H 5.825499 9.764308 11.602597 3.480167 8.838626 48 H 4.822832 7.867047 10.067348 3.484238 7.180215 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480401 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531871 3.652835 1.392085 3.569160 4.867826 18 C 3.658556 4.376087 5.854067 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869305 5.811213 20 C 4.705963 4.807706 2.431211 4.633202 6.121452 21 C 4.792490 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461878 6.132111 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167892 6.493157 24 C 4.915216 5.508066 6.981467 5.285538 3.572003 25 C 5.581861 3.462035 4.001976 6.490048 6.151606 26 C 6.145263 6.625462 8.270996 6.570167 4.715964 27 C 5.181856 5.786603 6.988456 5.292979 4.101436 28 C 7.329152 7.760190 9.367133 7.627594 5.958360 29 C 6.539213 7.055073 8.251951 6.554652 5.483143 30 C 7.503373 7.952837 9.363898 7.625702 6.284008 31 C 8.874733 9.279178 10.659622 8.923496 7.692765 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714708 1.085759 2.893526 4.194755 3.000041 35 H 2.150169 4.148589 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728595 38 H 3.215683 2.421215 2.687095 3.747321 3.731807 39 H 3.705785 3.898966 2.123131 3.542357 4.879643 40 H 5.157655 5.039498 3.415598 5.665191 6.461243 41 H 5.579982 5.722161 3.413909 5.319241 6.970772 42 H 4.941490 2.860346 3.750654 6.231082 5.504988 43 H 4.934606 5.319147 7.125324 5.813649 3.485945 44 H 6.436956 4.441599 4.785246 7.210741 7.007646 45 H 6.334624 6.780197 8.538486 6.894204 4.845174 46 H 4.521983 5.207593 6.144346 4.512463 3.688531 47 H 8.268994 8.651634 10.348434 8.608265 6.854204 48 H 6.997461 7.504686 8.500769 6.866458 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401710 4.188874 6.810082 4.132191 4.811308 22 C 6.622010 7.215990 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707103 1.466546 9.218341 9.076058 25 C 4.522076 4.152404 7.324306 5.119995 4.785249 26 C 9.082691 9.060441 2.503789 10.443885 10.427436 27 C 8.062457 7.476702 2.472042 9.353544 8.844242 28 C 10.269844 10.044236 3.769026 11.621623 11.421970 29 C 9.376139 8.636403 3.748345 10.648636 9.991182 30 C 10.406912 9.859910 4.259135 11.720187 11.229666 31 C 11.747975 11.072221 5.686527 13.045316 12.430082 32 H 2.760758 3.816057 4.307098 3.974604 4.780518 33 H 4.116628 4.454891 3.600501 5.440115 5.705875 34 H 2.947704 4.203567 4.620013 4.235613 5.206027 35 H 4.577515 3.790578 4.033220 5.596520 4.954524 36 H 3.410553 2.925406 5.315526 4.185835 3.783056 37 H 4.577634 4.560715 4.306406 5.530248 5.511779 38 H 3.955557 2.861755 4.878234 5.004392 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337457 4.694717 7.037934 4.003433 5.209351 43 H 7.533538 8.247661 2.209210 8.877615 9.507126 44 H 5.391186 4.668300 8.064585 5.860722 5.183903 45 H 9.207917 9.454697 2.733980 10.574555 10.798416 46 H 7.297946 6.518280 2.654316 8.542107 7.872344 47 H 11.200139 11.071677 4.642962 12.561959 12.449131 48 H 9.711874 8.716099 4.613208 10.926824 10.034013 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855585 2.533940 9.729637 0.000000 25 C 2.084465 7.646391 5.213780 8.082031 0.000000 26 C 8.894180 3.025430 11.029766 1.398348 9.194409 27 C 8.061373 3.762845 9.671660 1.398261 7.945409 28 C 9.963835 4.404579 12.121822 2.416876 10.058862 29 C 9.225633 4.943090 10.895428 2.416971 8.927130 30 C 10.118840 5.206623 12.066175 2.792830 9.941474 31 C 11.367690 6.610791 13.329296 4.220242 11.045827 32 H 4.770651 4.224788 4.817999 5.677294 5.910542 33 H 3.242814 3.771051 6.090845 4.616655 3.878311 34 H 2.644686 4.384656 5.191429 5.897557 4.125513 35 H 6.310060 4.835078 5.723782 4.810858 6.487527 36 H 5.977609 5.788437 4.313065 6.336923 6.423140 37 H 6.866265 4.695714 5.916852 5.335819 7.509462 38 H 3.744258 5.583449 5.056318 5.568239 3.225022 39 H 4.677002 7.180477 3.364922 7.309982 4.235171 40 H 4.579957 8.490244 2.155679 9.945893 5.813362 41 H 5.646058 9.351300 2.135780 9.736810 5.299492 42 H 1.077184 6.804311 4.890062 8.198352 3.140979 43 H 7.494793 1.076210 9.760311 2.939980 8.429545 44 H 3.124942 8.495839 5.741656 8.693367 1.076915 45 H 9.011426 2.729673 11.279773 2.155525 9.531951 46 H 7.459974 4.019058 8.763191 2.137852 7.239130 47 H 10.810584 5.065861 13.112109 3.397103 10.963977 48 H 9.577680 5.880654 11.040698 3.397269 9.060538 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683066 4.930881 6.780152 6.161340 6.991132 34 H 6.904072 6.389551 8.132992 7.699919 8.489164 35 H 6.154079 4.566831 7.078241 5.745379 6.907977 36 H 7.641037 6.261796 8.679119 7.487920 8.616826 37 H 6.509855 5.479105 7.585265 6.717466 7.680340 38 H 6.877181 5.237946 7.731416 6.311437 7.489410 39 H 8.691693 6.901296 9.567389 7.968612 9.250526 40 H 11.114510 10.187395 12.340978 11.509909 12.527426 41 H 11.112879 9.373163 12.032937 10.440340 11.731629 42 H 9.171238 8.561857 10.321335 9.782390 10.604371 43 H 2.918819 4.306082 4.251698 5.305731 5.288019 44 H 9.808525 8.415211 10.570421 9.286824 10.335027 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306446 3.327108 0.000000 34 H 9.856713 2.570080 1.773806 0.000000 35 H 8.143550 3.051623 4.220273 4.676701 0.000000 36 H 9.884978 2.508026 4.710712 4.521307 1.771463 37 H 8.978639 2.481899 4.887176 4.824642 1.768657 38 H 8.657723 4.021543 2.529933 3.476782 3.440756 39 H 10.394509 4.259552 4.486744 4.652160 3.443401 40 H 13.879129 4.514131 6.118355 4.702425 6.482700 41 H 12.867571 5.747770 6.554956 6.208619 5.499040 42 H 11.900137 4.686922 3.637227 2.543452 6.701525 43 H 6.622183 5.159572 4.588946 5.145644 5.893030 44 H 11.350385 6.844941 4.764527 5.173377 7.097590 45 H 4.571778 6.839151 5.867950 6.892899 6.635796 46 H 4.588670 5.532921 4.465504 5.913638 3.687742 47 H 2.665194 8.940582 7.656421 8.957675 8.102591 48 H 2.666931 8.006105 6.664081 8.250542 5.947602 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784953 0.000000 39 H 3.028826 4.587630 2.402011 0.000000 40 H 5.014946 6.205160 5.974234 4.938198 0.000000 41 H 4.424303 6.190698 4.727869 2.497203 4.284116 42 H 6.213495 6.991142 4.555046 5.339313 4.215652 43 H 6.831304 5.669617 6.558436 8.232407 9.326658 44 H 7.099124 8.263965 3.743662 4.595564 6.582404 45 H 7.974360 6.750607 7.385377 9.197508 11.157808 46 H 5.407362 4.835799 4.356486 5.888430 9.426312 47 H 9.672794 8.510456 8.749148 10.620534 13.244716 48 H 7.710244 7.102918 6.418353 7.943972 11.844303 41 42 43 44 45 41 H 0.000000 42 H 6.129884 0.000000 43 H 10.389993 7.450775 0.000000 44 H 5.499774 4.153195 9.282423 0.000000 45 H 11.556342 9.167791 2.261191 10.223990 0.000000 46 H 8.355402 8.021593 4.768575 7.681542 4.279781 47 H 13.081436 11.122958 4.704103 11.483386 2.451529 48 H 10.377546 10.221886 6.322818 9.308989 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683990200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285660870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 796. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1447 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000392 -0.000003516 -0.000002111 2 9 0.000000170 -0.000003785 -0.000001360 3 9 0.000000421 -0.000000420 -0.000001646 4 8 -0.000000063 0.000001524 0.000000552 5 7 -0.000000656 -0.000002031 0.000002686 6 7 0.000000332 0.000000152 -0.000001275 7 7 -0.000001026 -0.000000275 0.000003972 8 7 -0.000001402 -0.000002398 0.000004738 9 7 -0.000000165 0.000005689 0.000001850 10 6 0.000000007 -0.000000399 -0.000000159 11 6 0.000000551 -0.000000754 -0.000002172 12 6 -0.000000451 -0.000001963 0.000001202 13 6 0.000000175 -0.000000368 -0.000000612 14 6 0.000000935 0.000001098 -0.000003408 15 6 0.000000339 -0.000001032 -0.000001747 16 6 0.000000166 -0.000002097 -0.000001196 17 6 0.000000153 0.000001304 -0.000000428 18 6 0.000000253 -0.000000534 -0.000001009 19 6 0.000000292 -0.000002141 -0.000001552 20 6 0.000000237 0.000001326 -0.000000741 21 6 -0.000001003 -0.000003119 0.000003465 22 6 0.000000259 -0.000002532 -0.000001394 23 6 0.000000325 -0.000000391 -0.000001331 24 6 0.000000118 0.000000729 -0.000000433 25 6 -0.000001386 -0.000000756 0.000005158 26 6 0.000000142 0.000000088 -0.000000335 27 6 0.000000119 0.000002699 0.000000118 28 6 0.000000047 0.000001371 0.000000072 29 6 0.000000152 0.000004005 0.000000798 30 6 0.000000030 0.000003313 0.000000782 31 6 -0.000000443 0.000004484 0.000001571 32 1 0.000000608 -0.000002031 -0.000002808 33 1 -0.000000542 -0.000001690 0.000001691 34 1 -0.000000293 -0.000003459 0.000000601 35 1 0.000000834 0.000002357 -0.000002810 36 1 0.000001010 0.000001359 -0.000003692 37 1 0.000001280 0.000000761 -0.000004820 38 1 -0.000000400 0.000001479 0.000001866 39 1 0.000000117 0.000002629 0.000000016 40 1 0.000000341 -0.000003492 -0.000001979 41 1 0.000000285 0.000002655 -0.000000590 42 1 -0.000000945 -0.000004716 0.000002806 43 1 0.000000182 -0.000003500 -0.000001326 44 1 -0.000001569 0.000000317 0.000006202 45 1 0.000000111 -0.000001449 -0.000000718 46 1 0.000000113 0.000003220 0.000000048 47 1 -0.000000096 0.000000804 0.000000311 48 1 -0.000000053 0.000005486 0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000060 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= 7.69D-11 DEPred=-3.27D-12 R=-2.35D+01 Trust test=-2.35D+01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00186 0.00250 0.00371 0.00418 0.00576 Eigenvalues --- 0.00824 0.00930 0.01142 0.01416 0.01596 Eigenvalues --- 0.01738 0.01849 0.01922 0.02105 0.02118 Eigenvalues --- 0.02180 0.02186 0.02196 0.02221 0.02225 Eigenvalues --- 0.02232 0.02240 0.02255 0.02264 0.02284 Eigenvalues --- 0.02292 0.02316 0.02319 0.02330 0.02386 Eigenvalues --- 0.02438 0.02520 0.02585 0.03119 0.03979 Eigenvalues --- 0.04897 0.05128 0.05233 0.05595 0.05681 Eigenvalues --- 0.05763 0.05863 0.06036 0.06261 0.06795 Eigenvalues --- 0.07819 0.08171 0.08470 0.09283 0.12877 Eigenvalues --- 0.15122 0.15272 0.15936 0.15974 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16011 Eigenvalues --- 0.16011 0.16063 0.16226 0.16692 0.17093 Eigenvalues --- 0.17846 0.19218 0.19820 0.21814 0.22087 Eigenvalues --- 0.22315 0.22998 0.23224 0.23976 0.24035 Eigenvalues --- 0.24503 0.24802 0.24812 0.24998 0.25022 Eigenvalues --- 0.25143 0.25515 0.25738 0.25941 0.27318 Eigenvalues --- 0.28298 0.28480 0.29615 0.30210 0.32276 Eigenvalues --- 0.32774 0.33524 0.34109 0.34849 0.34967 Eigenvalues --- 0.34996 0.35064 0.35222 0.35411 0.35856 Eigenvalues --- 0.35927 0.35937 0.35978 0.36036 0.36107 Eigenvalues --- 0.36160 0.36165 0.36407 0.36504 0.36630 Eigenvalues --- 0.37064 0.41543 0.42146 0.42908 0.43049 Eigenvalues --- 0.43657 0.43995 0.44983 0.46119 0.46453 Eigenvalues --- 0.46940 0.47259 0.47822 0.48077 0.48412 Eigenvalues --- 0.48927 0.49196 0.49562 0.50922 0.52772 Eigenvalues --- 0.53687 0.54216 0.55674 0.56958 0.60740 Eigenvalues --- 0.63562 0.66071 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.09968461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85653426D-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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83400 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92196 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21519 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 -0.00000 0.00000 -0.00001 -0.00001 3.13503 D5 -2.87138 -0.00000 0.00000 0.00001 0.00001 -2.87137 D6 -0.79458 0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 0.00000 0.00000 0.00001 0.00001 1.32972 D8 3.02545 -0.00000 0.00000 -0.00001 -0.00001 3.02544 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 -0.00001 -0.00001 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D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00001 -0.00001 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00001 -0.00001 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.543564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591647 2.605004 2 9 0 -3.552937 -0.920431 1.743608 3 9 0 -6.929932 -0.948415 -1.487204 4 8 0 -0.781897 0.294385 -1.226504 5 7 0 -2.161029 1.985838 0.795407 6 7 0 1.557118 -1.052903 0.243447 7 7 0 -1.950162 2.721880 -0.316311 8 7 0 -3.767389 3.465820 0.787294 9 7 0 8.635591 0.817463 -1.739834 10 6 0 -1.499671 -0.194232 -0.122513 11 6 0 -0.867844 -1.558433 0.270556 12 6 0 -1.360703 0.809225 1.041882 13 6 0 -2.968094 -0.399483 -0.485014 14 6 0 -0.773117 -2.485106 -0.938200 15 6 0 0.485774 -1.379706 0.890915 16 6 0 -3.928622 -0.755485 0.453846 17 6 0 -3.409845 -0.237404 -1.795162 18 6 0 2.648437 -0.944565 1.073029 19 6 0 -5.262026 -0.945806 0.152900 20 6 0 -4.739066 -0.419199 -2.150564 21 6 0 -3.254270 2.433123 1.428297 22 6 0 2.387832 -1.199278 2.391998 23 6 0 -5.642922 -0.770312 -1.165479 24 6 0 3.942542 -0.573194 0.491538 25 6 0 -2.938396 3.596710 -0.272079 26 6 0 5.117094 -0.566064 1.250322 27 6 0 4.007909 -0.215420 -0.858594 28 6 0 6.324076 -0.208104 0.682056 29 6 0 5.210706 0.143350 -1.437210 30 6 0 6.377852 0.149785 -0.668834 31 6 0 7.623578 0.518368 -1.260289 32 1 0 -1.528130 -1.995597 1.020884 33 1 0 -0.314368 1.100772 1.115742 34 1 0 -1.681925 0.381192 1.986592 35 1 0 -0.089574 -2.061831 -1.669575 36 1 0 -1.750890 -2.614213 -1.399424 37 1 0 -0.400417 -3.461585 -0.634098 38 1 0 -1.004118 1.236098 -1.314575 39 1 0 -2.679880 0.031730 -2.543818 40 1 0 -5.973354 -1.216734 0.917420 41 1 0 -5.075847 -0.292652 -3.168433 42 1 0 -3.625287 1.984722 2.334724 43 1 0 3.061754 -1.176737 3.230777 44 1 0 -3.056466 4.353960 -1.028635 45 1 0 5.093248 -0.849848 2.293100 46 1 0 3.098765 -0.222724 -1.441237 47 1 0 7.227969 -0.206526 1.273735 48 1 0 5.254308 0.420026 -2.480702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532023 4.239812 6.277806 0.000000 5 N 4.945841 3.359001 6.046700 2.975087 0.000000 6 N 2.557870 5.327353 8.662337 3.073586 4.833552 7 N 5.861050 4.480913 6.296043 2.843594 1.349866 8 N 7.011105 4.494410 5.887315 4.798599 2.184217 9 N 9.332587 12.795110 15.667407 9.445962 11.151662 10 C 3.793005 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341195 2.383592 3.809154 12 C 3.549713 2.879239 6.364109 2.397009 1.444192 13 C 4.968305 2.362241 4.123332 2.410543 2.824994 14 C 3.953184 4.167457 6.369395 2.794417 4.992097 15 C 1.745063 4.153216 7.799626 2.982119 4.282707 16 C 5.203666 1.353452 3.579491 3.718559 3.279619 17 C 6.194922 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237571 9.914633 4.311617 5.638733 19 C 6.511296 2.334948 2.339200 4.848958 4.315500 20 C 7.345608 4.101550 2.349470 4.125807 4.594478 21 C 5.787876 3.381560 5.783203 4.211271 1.340071 22 C 1.711849 5.982550 10.096131 5.037039 5.778080 23 C 7.454658 3.585159 1.338515 4.976633 4.854381 24 C 3.973770 7.607263 11.057436 5.101439 6.625297 25 C 6.977977 4.984497 6.169849 4.057926 2.082963 26 C 4.699759 8.691279 12.360059 6.455472 7.725945 27 C 4.959935 8.027134 10.980382 4.830889 6.755520 28 C 6.070185 9.959401 13.450742 7.374953 8.764886 29 C 6.275319 9.383532 12.189731 5.998208 7.919711 30 C 6.752023 10.275495 13.378075 7.182890 8.855935 31 C 8.175698 11.662248 14.628998 8.408526 10.105340 32 H 2.792024 2.403779 6.047029 3.294182 4.037725 33 H 3.250950 3.868825 7.398660 2.520904 2.072707 34 H 3.180747 2.292150 6.432472 3.337899 2.055080 35 H 4.378744 4.994747 6.932781 2.495472 5.172108 36 H 4.823056 3.999365 5.441053 3.070634 5.113313 37 H 3.908726 4.695672 7.048289 3.821490 5.900650 38 H 5.136591 4.527646 6.318003 0.971577 2.520432 39 H 6.388167 4.477818 4.487767 2.325219 3.903610 40 H 6.927738 2.574646 2.601779 5.816453 4.980480 41 H 8.293886 5.180879 2.587313 4.749075 5.422150 42 H 5.646021 2.965563 5.842183 4.860499 2.124512 43 H 2.444681 6.784651 11.051934 6.066729 6.573459 44 H 7.932876 5.979215 6.582492 4.657571 3.120407 45 H 4.431692 8.663916 12.603859 6.943645 7.931503 46 H 4.881836 7.407777 10.055023 3.920848 6.127459 47 H 6.771006 10.814729 14.443660 8.405953 9.653421 48 H 7.094599 9.859472 12.301032 6.166407 8.256627 6 7 8 9 10 6 N 0.000000 7 N 5.182984 0.000000 8 N 7.004642 2.252489 0.000000 9 N 7.585279 10.849487 12.931902 0.000000 10 C 3.196123 2.957060 4.400713 10.313234 0.000000 11 C 2.477243 4.453864 5.823873 10.000091 1.553948 12 C 3.552281 2.418759 3.593668 10.376122 1.543390 13 C 4.629812 3.287484 4.147072 11.734609 1.526368 14 C 2.979512 5.374465 6.881607 10.003668 2.537977 15 C 1.293751 4.920791 6.448198 8.841261 2.524754 16 C 5.497824 4.074250 4.237522 12.850908 2.558710 17 C 5.430625 3.615942 4.528883 12.091664 2.539366 18 C 1.375108 6.043194 7.790762 6.845652 4.381681 19 C 6.820586 4.963922 4.700940 14.136312 3.846561 20 C 6.765708 4.583541 4.966743 13.437987 3.828483 21 C 6.058523 2.197211 1.319332 12.410327 3.519464 22 C 2.308199 6.444269 7.888280 7.757176 4.737675 23 C 7.342037 5.152958 5.027501 14.377999 4.311168 24 C 2.445796 6.799565 8.708854 5.379374 5.489841 25 C 6.488013 1.320565 1.351531 11.993152 4.057529 26 C 3.731520 7.950535 9.767524 4.820270 6.767903 27 C 2.814649 6.664863 8.758752 4.822746 5.556591 28 C 4.861065 8.834282 10.739947 3.501491 7.865020 29 C 4.195753 7.693065 9.828195 3.503690 6.846280 30 C 5.051554 8.723288 10.772294 2.586546 7.903935 31 C 6.444537 9.869298 11.942956 1.159134 9.221497 32 H 3.318408 4.921462 5.907277 10.901197 2.133795 33 H 2.983568 2.711934 4.198176 9.398742 2.148314 34 H 3.947984 3.294561 3.911829 10.978511 2.193776 35 H 2.718305 5.308202 7.079369 9.188241 2.805299 36 H 4.009941 5.448553 6.768664 10.944006 2.747712 37 H 3.225489 6.382628 7.832356 10.058944 3.485065 38 H 3.771855 2.024618 4.126158 9.658162 1.926766 39 H 5.186273 3.568079 4.906319 11.371176 2.703085 40 H 7.562346 5.763753 5.177791 14.987336 4.705402 41 H 7.497675 5.195374 5.611234 13.830285 4.698547 42 H 6.360655 3.221402 2.146714 12.972804 3.912045 43 H 3.347148 7.273262 8.611686 7.729907 5.745996 44 H 7.220632 2.096426 2.142850 12.235882 4.891903 45 H 4.092252 8.317204 9.970122 5.620736 7.052064 46 H 2.429822 5.952126 8.106527 5.641595 4.783875 47 H 5.825496 9.764317 11.602614 3.480166 8.838629 48 H 4.822834 7.866861 10.067159 3.484238 7.180154 11 12 13 14 15 11 C 0.000000 12 C 2.538437 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526036 3.888264 3.061556 0.000000 15 C 1.499691 2.867698 3.844896 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858315 4.479685 17 C 3.531866 3.652839 1.392085 3.569157 4.867825 18 C 3.658556 4.376066 5.854062 4.257387 2.213509 19 C 4.438242 4.369296 2.442852 4.869317 5.811209 20 C 4.705958 4.807710 2.431211 4.633201 6.121449 21 C 4.792485 2.524274 3.430206 5.995449 5.367903 22 C 3.902427 4.461885 6.132113 4.768142 2.429738 23 C 5.048237 5.069988 2.784825 5.167898 6.493153 24 C 4.915215 5.508028 6.981455 5.285546 3.572003 25 C 5.581858 3.462034 4.001972 6.490041 6.151603 26 C 6.145260 6.625460 8.270998 6.570155 4.715962 27 C 5.181855 5.786510 6.988423 5.293016 4.101436 28 C 7.329149 7.760171 9.367128 7.627589 5.958358 29 C 6.539212 7.054977 8.251916 6.554688 5.483142 30 C 7.503371 7.952776 9.363877 7.625718 6.284007 31 C 8.874730 9.279111 10.659598 8.923513 7.692763 32 H 1.090909 2.809893 2.624653 2.155847 2.109982 33 H 2.844652 1.088702 3.443174 4.157842 2.616017 34 H 2.714711 1.085759 2.893531 4.194759 3.000031 35 H 2.150168 4.148582 3.528805 1.086877 2.711537 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687311 3.998958 1.088529 2.728594 38 H 3.215683 2.421211 2.687098 3.747316 3.731809 39 H 3.705778 3.898970 2.123131 3.542346 4.879643 40 H 5.157657 5.039499 3.415598 5.665206 6.461238 41 H 5.579976 5.722165 3.413908 5.319236 6.970770 42 H 4.941481 2.860345 3.750635 6.231073 5.504979 43 H 4.934606 5.319157 7.125327 5.813642 3.485945 44 H 6.436952 4.441598 4.785243 7.210734 7.007644 45 H 6.334619 6.780233 8.538500 6.894172 4.845171 46 H 4.521984 5.207461 6.144297 4.512526 3.688531 47 H 8.268990 8.651635 10.348436 8.608250 6.854202 48 H 6.997462 7.504562 8.500722 6.866510 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608846 6.740132 0.000000 19 C 1.380129 2.779812 7.963797 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401694 4.188867 6.810062 4.132177 4.811300 22 C 6.622007 7.215994 1.368383 7.974844 8.487407 23 C 2.358232 2.380572 8.589989 1.383476 1.382255 24 C 7.873365 7.707097 1.466545 9.218329 9.076053 25 C 4.522069 4.152406 7.324289 5.119992 4.785252 26 C 9.082688 9.060446 2.503789 10.443882 10.427439 27 C 8.062425 7.476678 2.472040 9.353517 8.844223 28 C 10.269835 10.044236 3.769026 11.621616 11.421970 29 C 9.376104 8.636377 3.748344 10.648607 9.991161 30 C 10.406889 9.859896 4.259134 11.720168 11.229655 31 C 11.747948 11.072204 5.686526 13.045295 12.430068 32 H 2.760756 3.816046 4.307099 3.974599 4.780505 33 H 4.116628 4.454891 3.600478 5.440116 5.705876 34 H 2.947710 4.203574 4.619985 4.235620 5.206035 35 H 4.577527 3.790582 4.033220 5.596534 4.954530 36 H 3.410572 2.925399 5.315527 4.185853 3.783054 37 H 4.577645 4.560710 4.306412 5.530258 5.511775 38 H 3.955558 2.861764 4.878228 5.004395 4.169978 39 H 3.341415 1.079707 6.513501 3.859449 2.144349 40 H 2.146760 3.858597 8.627489 1.078833 3.401773 41 H 3.827694 2.159742 8.836264 3.390063 1.079579 42 H 3.337431 4.694701 7.037913 4.003407 5.209333 43 H 7.533535 8.247666 2.209210 8.877610 9.507128 44 H 5.391181 4.668304 8.064570 5.860720 5.183909 45 H 9.207926 9.454711 2.733980 10.574562 10.798427 46 H 7.297900 6.518242 2.654314 8.542069 7.872315 47 H 11.200138 11.071683 4.642962 12.561958 12.449136 48 H 9.711829 8.716062 4.613207 10.926786 10.033984 21 22 23 24 25 21 C 0.000000 22 C 6.779113 0.000000 23 C 4.763962 8.793899 0.000000 24 C 7.855544 2.533940 9.729629 0.000000 25 C 2.084464 7.646405 5.213780 8.081988 0.000000 26 C 8.894185 3.025434 11.029766 1.398347 9.194417 27 C 8.061259 3.762841 9.671640 1.398261 7.945281 28 C 9.963818 4.404582 12.121819 2.416876 10.058845 29 C 9.225509 4.943087 10.895405 2.416971 8.926987 30 C 10.118764 5.206623 12.066161 2.792830 9.941388 31 C 11.367602 6.610790 13.329280 4.220241 11.045725 32 H 4.770650 4.224788 4.817989 5.677296 5.910541 33 H 3.242819 3.771067 6.090847 4.616609 3.878308 34 H 2.644690 4.384650 5.191437 5.897513 4.125515 35 H 6.310050 4.835071 5.723793 4.810864 6.487517 36 H 5.977605 5.788432 4.313074 6.336929 6.423133 37 H 6.866261 4.695703 5.916855 5.335837 7.509456 38 H 3.744249 5.583464 5.056324 5.568216 3.225014 39 H 4.676998 7.180485 3.364923 7.309979 4.235175 40 H 4.579942 8.490236 2.155678 9.945879 5.813357 41 H 5.646053 9.351303 2.135780 9.736808 5.299499 42 H 1.077184 6.804318 4.890040 8.198311 3.140979 43 H 7.494810 1.076210 9.760309 2.939979 8.429566 44 H 3.124941 8.495856 5.741659 8.693325 1.076915 45 H 9.011484 2.729681 11.279780 2.155525 9.532016 46 H 7.459813 4.019051 8.763161 2.137852 7.238945 47 H 10.810595 5.065865 13.112111 3.397103 10.963992 48 H 9.577513 5.880650 11.040668 3.397268 9.060339 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448243 1.427412 32 H 6.801118 6.111398 8.060215 7.485268 8.364351 33 H 5.683065 4.930765 6.780131 6.161223 6.991059 34 H 6.904059 6.389463 8.132965 7.699828 8.489101 35 H 6.154064 4.566868 7.078232 5.745414 6.907990 36 H 7.641026 6.261826 8.679113 7.487951 8.616838 37 H 6.509839 5.479172 7.585263 6.717533 7.680373 38 H 6.877189 5.237866 7.731409 6.311353 7.489362 39 H 8.691700 6.901274 9.567392 7.968588 9.250515 40 H 11.114505 10.187368 12.340968 11.509879 12.527405 41 H 11.112884 9.373149 12.032940 10.440325 11.731623 42 H 9.171241 8.561751 10.321319 9.782276 10.604299 43 H 2.918826 4.306076 4.251702 5.305726 5.288018 44 H 9.808535 8.415078 10.570405 9.286674 10.334937 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150169 48 H 3.861573 2.142087 3.397350 1.080428 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306366 3.327118 0.000000 34 H 9.856644 2.570091 1.773805 0.000000 35 H 8.143565 3.051623 4.220259 4.676698 0.000000 36 H 9.884993 2.508027 4.710708 4.521318 1.771463 37 H 8.978677 2.481900 4.887172 4.824647 1.768657 38 H 8.657669 4.021543 2.529923 3.476779 3.440749 39 H 10.394495 4.259540 4.486745 4.652166 3.443397 40 H 13.879105 4.514127 6.118356 4.702431 6.482716 41 H 12.867562 5.747755 6.554957 6.208628 5.499044 42 H 11.900054 4.686916 3.637234 2.543455 6.701513 43 H 6.622182 5.159573 4.588967 5.145641 5.893022 44 H 11.350277 6.844941 4.764524 5.173378 7.097580 45 H 4.571779 6.839146 5.867998 6.892922 6.635762 46 H 4.588670 5.532926 4.465340 5.913520 3.687812 47 H 2.665194 8.940580 7.656424 8.957666 8.102571 48 H 2.666931 8.006111 6.663932 8.250427 5.947657 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784949 0.000000 39 H 3.028807 4.587617 2.402024 0.000000 40 H 5.014969 6.205175 5.974236 4.938198 0.000000 41 H 4.424294 6.190689 4.727879 2.497203 4.284116 42 H 6.213488 6.991135 4.555036 5.339302 4.215625 43 H 6.831299 5.669605 6.558453 8.232417 9.326649 44 H 7.099116 8.263958 3.743656 4.595571 6.582401 45 H 7.974331 6.750557 7.385416 9.197525 11.157812 46 H 5.407414 4.835904 4.356358 5.888393 9.426275 47 H 9.672779 8.510435 8.749158 10.620543 13.244712 48 H 7.710290 7.103012 6.418234 7.943935 11.844265 41 42 43 44 45 41 H 0.000000 42 H 6.129869 0.000000 43 H 10.389997 7.450788 0.000000 44 H 5.499785 4.153195 9.282446 0.000000 45 H 11.556353 9.167845 2.261208 10.224059 0.000000 46 H 8.355380 8.021445 4.768566 7.681351 4.279781 47 H 13.081443 11.122969 4.704112 11.483403 2.451530 48 H 10.377523 10.221733 6.322811 9.308776 4.942439 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3700856498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3302526964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000247 -0.000003417 -0.000002338 2 9 0.000000172 -0.000003762 -0.000001572 3 9 0.000000374 -0.000000418 -0.000001637 4 8 0.000000219 0.000001449 0.000000265 5 7 -0.000001113 -0.000001885 0.000002883 6 7 0.000000452 0.000000354 -0.000001272 7 7 -0.000001050 -0.000000306 0.000003830 8 7 -0.000001207 -0.000002773 0.000004765 9 7 -0.000000266 0.000005629 0.000001899 10 6 0.000000018 -0.000000480 -0.000000158 11 6 0.000000408 -0.000000464 -0.000002021 12 6 -0.000000308 -0.000001986 0.000001459 13 6 0.000000065 -0.000000389 -0.000000842 14 6 0.000000917 0.000000883 -0.000003599 15 6 0.000000422 -0.000001173 -0.000001460 16 6 0.000000023 -0.000002190 -0.000000855 17 6 0.000000306 0.000001304 -0.000000321 18 6 -0.000000028 -0.000000726 -0.000001092 19 6 0.000000551 -0.000002117 -0.000001355 20 6 0.000000094 0.000001268 -0.000000746 21 6 -0.000000862 -0.000003543 0.000003617 22 6 0.000000356 -0.000002506 -0.000001232 23 6 0.000000361 -0.000000349 -0.000001580 24 6 0.000000271 0.000000754 -0.000000309 25 6 -0.000001444 -0.000000299 0.000005217 26 6 0.000000258 0.000000100 -0.000000230 27 6 0.000000089 0.000002807 -0.000000273 28 6 -0.000000159 0.000001275 0.000000585 29 6 -0.000000098 0.000003888 0.000000727 30 6 -0.000000008 0.000003364 0.000000573 31 6 -0.000000127 0.000004588 0.000001400 32 1 0.000000692 -0.000002058 -0.000002796 33 1 -0.000000449 -0.000001745 0.000001787 34 1 -0.000000401 -0.000003460 0.000000437 35 1 0.000000807 0.000002331 -0.000002786 36 1 0.000001036 0.000001364 -0.000003666 37 1 0.000001232 0.000000784 -0.000004810 38 1 -0.000000548 0.000001543 0.000001822 39 1 0.000000111 0.000002702 0.000000052 40 1 0.000000328 -0.000003516 -0.000001978 41 1 0.000000245 0.000002689 -0.000000638 42 1 -0.000000935 -0.000004464 0.000002693 43 1 0.000000220 -0.000003462 -0.000001312 44 1 -0.000001520 0.000000344 0.000006106 45 1 0.000000121 -0.000001387 -0.000000717 46 1 0.000000202 0.000003163 0.000000057 47 1 -0.000000018 0.000000837 0.000000393 48 1 -0.000000059 0.000005456 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001977 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 0.000000095 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= 2.68D-11 DEPred=-3.54D-11 R=-7.57D-01 Trust test=-7.57D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00143 0.00285 0.00324 0.00387 0.00582 Eigenvalues --- 0.00822 0.00922 0.01130 0.01418 0.01602 Eigenvalues --- 0.01780 0.01848 0.01922 0.02104 0.02118 Eigenvalues --- 0.02179 0.02185 0.02195 0.02221 0.02226 Eigenvalues --- 0.02235 0.02241 0.02255 0.02264 0.02286 Eigenvalues --- 0.02293 0.02316 0.02319 0.02330 0.02384 Eigenvalues --- 0.02435 0.02524 0.02613 0.03123 0.03999 Eigenvalues --- 0.04904 0.05112 0.05243 0.05594 0.05680 Eigenvalues --- 0.05765 0.05854 0.06009 0.06264 0.06785 Eigenvalues --- 0.07817 0.08208 0.08453 0.09284 0.12894 Eigenvalues --- 0.15231 0.15317 0.15946 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16015 0.16077 0.16220 0.16716 0.17120 Eigenvalues --- 0.17985 0.19237 0.19850 0.22040 0.22084 Eigenvalues --- 0.22326 0.23011 0.23257 0.23987 0.24078 Eigenvalues --- 0.24505 0.24806 0.24868 0.25012 0.25025 Eigenvalues --- 0.25157 0.25531 0.25819 0.25953 0.27362 Eigenvalues --- 0.28297 0.28482 0.29608 0.30335 0.32245 Eigenvalues --- 0.32743 0.33538 0.34125 0.34891 0.34969 Eigenvalues --- 0.35006 0.35085 0.35239 0.35440 0.35859 Eigenvalues --- 0.35932 0.35942 0.35981 0.36037 0.36111 Eigenvalues --- 0.36162 0.36191 0.36424 0.36508 0.36619 Eigenvalues --- 0.37082 0.41578 0.42124 0.42909 0.43172 Eigenvalues --- 0.43801 0.43889 0.45122 0.46119 0.46580 Eigenvalues --- 0.46940 0.47252 0.47844 0.48108 0.48424 Eigenvalues --- 0.48908 0.49263 0.49609 0.50967 0.52815 Eigenvalues --- 0.53673 0.54182 0.55733 0.56994 0.60617 Eigenvalues --- 0.63537 0.66067 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.16858424D-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: 0.52617 0.47383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83400 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -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 0.000030 0.000004 NO Predicted change in Energy=-3.186954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591622 2.605001 2 9 0 -3.552941 -0.920449 1.743597 3 9 0 -6.929927 -0.948421 -1.487224 4 8 0 -0.781897 0.294404 -1.226496 5 7 0 -2.161048 1.985835 0.795424 6 7 0 1.557123 -1.052899 0.243442 7 7 0 -1.950190 2.721881 -0.316292 8 7 0 -3.767406 3.465818 0.787334 9 7 0 8.635609 0.817416 -1.739844 10 6 0 -1.499674 -0.194225 -0.122511 11 6 0 -0.867840 -1.558425 0.270551 12 6 0 -1.360716 0.809225 1.041892 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773111 -2.485093 -0.938208 15 6 0 0.485778 -1.379695 0.890911 16 6 0 -3.928624 -0.755494 0.453836 17 6 0 -3.409842 -0.237393 -1.795167 18 6 0 2.648441 -0.944554 1.073025 19 6 0 -5.262026 -0.945819 0.152884 20 6 0 -4.739061 -0.419191 -2.150575 21 6 0 -3.254282 2.433118 1.428327 22 6 0 2.387833 -1.199255 2.391996 23 6 0 -5.642918 -0.770316 -1.165495 24 6 0 3.942548 -0.573193 0.491533 25 6 0 -2.938423 3.596713 -0.272047 26 6 0 5.117092 -0.566023 1.250330 27 6 0 4.007926 -0.215469 -0.858612 28 6 0 6.324077 -0.208075 0.682062 29 6 0 5.210727 0.143289 -1.437229 30 6 0 6.377865 0.149762 -0.668841 31 6 0 7.623594 0.518332 -1.260297 32 1 0 -1.528124 -1.995594 1.020878 33 1 0 -0.314383 1.100776 1.115761 34 1 0 -1.681941 0.381181 1.986596 35 1 0 -0.089570 -2.061814 -1.669583 36 1 0 -1.750884 -2.614202 -1.399431 37 1 0 -0.400407 -3.461572 -0.634110 38 1 0 -1.004131 1.236114 -1.314567 39 1 0 -2.679876 0.031750 -2.543818 40 1 0 -5.973355 -1.216756 0.917400 41 1 0 -5.075839 -0.292637 -3.168443 42 1 0 -3.625291 1.984716 2.334757 43 1 0 3.061753 -1.176709 3.230776 44 1 0 -3.056499 4.353967 -1.028598 45 1 0 5.093237 -0.849765 2.293119 46 1 0 3.098789 -0.222802 -1.441264 47 1 0 7.227963 -0.206467 1.273752 48 1 0 5.254338 0.419925 -2.480731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945824 3.359001 6.046697 2.975090 0.000000 6 N 2.557870 5.327360 8.662339 3.073590 4.833568 7 N 5.861035 4.480907 6.296029 2.843594 1.349866 8 N 7.011086 4.494416 5.887330 4.798609 2.184217 9 N 9.332587 12.795128 15.667415 9.445977 11.151708 10 C 3.792997 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549697 2.879238 6.364107 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410544 2.824993 14 C 3.953190 4.167451 6.369392 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194918 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237579 9.914636 4.311615 5.638743 19 C 6.511296 2.334948 2.339200 4.848958 4.315496 20 C 7.345606 4.101551 2.349470 4.125808 4.594476 21 C 5.787856 3.381569 5.783218 4.211280 1.340071 22 C 1.711849 5.982554 10.096133 5.037031 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607274 11.057440 5.101444 6.625320 25 C 6.977960 4.984497 6.169846 4.057934 2.082963 26 C 4.699758 8.691283 12.360060 6.455468 7.725946 27 C 4.959937 8.027154 10.980391 4.830912 6.755577 28 C 6.070184 9.959409 13.450744 7.374953 8.764898 29 C 6.275320 9.383553 12.189741 5.998231 7.919772 30 C 6.752023 10.275511 13.378082 7.182902 8.855974 31 C 8.175698 11.662265 14.629006 8.408541 10.105384 32 H 2.792024 2.403778 6.047034 3.294182 4.037722 33 H 3.250927 3.868823 7.398659 2.520907 2.072708 34 H 3.180735 2.292146 6.432467 3.337899 2.055079 35 H 4.378749 4.994743 6.932775 2.495476 5.172112 36 H 4.823060 3.999355 5.441049 3.070640 5.113313 37 H 3.908737 4.695665 7.048287 3.821493 5.900650 38 H 5.136581 4.527644 6.317995 0.971577 2.520437 39 H 6.388162 4.477818 4.487767 2.325220 3.903610 40 H 6.927741 2.574646 2.601779 5.816453 4.980476 41 H 8.293885 5.180879 2.587313 4.749076 5.422148 42 H 5.646002 2.965584 5.842213 4.860511 2.124512 43 H 2.444681 6.784655 11.051936 6.066719 6.573452 44 H 7.932859 5.979213 6.582484 4.657577 3.120407 45 H 4.431690 8.663912 12.603857 6.943631 7.931480 46 H 4.881840 7.407805 10.055037 3.920886 6.127539 47 H 6.771004 10.814732 14.443660 8.405948 9.653420 48 H 7.094600 9.859499 12.301045 6.166440 8.256707 6 7 8 9 10 6 N 0.000000 7 N 5.183002 0.000000 8 N 7.004658 2.252489 0.000000 9 N 7.585280 10.849545 12.931955 0.000000 10 C 3.196130 2.957058 4.400721 10.313251 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552296 2.418760 3.593668 10.376157 1.543390 13 C 4.629816 3.287476 4.147085 11.734622 1.526369 14 C 2.979508 5.374465 6.881616 10.003659 2.537978 15 C 1.293751 4.920793 6.448201 8.841262 2.524754 16 C 5.497829 4.074241 4.237533 12.850923 2.558710 17 C 5.430627 3.615931 4.528900 12.091674 2.539367 18 C 1.375108 6.043207 7.790770 6.845652 4.381684 19 C 6.820590 4.963910 4.700952 14.136324 3.846561 20 C 6.765710 4.583528 4.966761 13.437995 3.828483 21 C 6.058538 2.197211 1.319333 12.410371 3.519472 22 C 2.308199 6.444266 7.888270 7.757175 4.737672 23 C 7.342040 5.152944 5.027516 14.378008 4.311168 24 C 2.445797 6.799592 8.708875 5.379374 5.489849 25 C 6.488031 1.320565 1.351530 11.993212 4.057532 26 C 3.731521 7.950540 9.767518 4.820270 6.767903 27 C 2.814649 6.664929 8.758813 4.822745 5.556613 28 C 4.861066 8.834299 10.739953 3.501491 7.865024 29 C 4.195753 7.693138 9.828263 3.503690 6.846303 30 C 5.051555 8.723336 10.772335 2.586546 7.903949 31 C 6.444538 9.869352 11.943004 1.159134 9.221513 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983586 2.711940 4.198173 9.398783 2.148315 34 H 3.948000 3.294560 3.911826 10.978547 2.193775 35 H 2.718303 5.308205 7.079381 9.188235 2.805301 36 H 4.009939 5.448550 6.768674 10.944000 2.747712 37 H 3.225481 6.382627 7.832364 10.058925 3.485065 38 H 3.771868 2.024620 4.126167 9.658196 1.926766 39 H 5.186274 3.568070 4.906334 11.371185 2.703085 40 H 7.562351 5.763741 5.177801 14.987349 4.705402 41 H 7.497676 5.195361 5.611253 13.830291 4.698548 42 H 6.360669 3.221403 2.146713 12.972842 3.912058 43 H 3.347149 7.273257 8.611671 7.729907 5.745992 44 H 7.220649 2.096426 2.142850 12.235949 4.891906 45 H 4.092254 8.317184 9.970088 5.620736 7.052055 46 H 2.429821 5.952219 8.106614 5.641594 4.783909 47 H 5.825497 9.764321 11.602604 3.480167 8.838628 48 H 4.822834 7.866957 10.067253 3.484238 7.180185 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858310 4.479688 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869312 5.811211 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792491 2.524273 3.430221 5.995457 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508047 6.981462 5.285543 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151606 26 C 6.145261 6.625462 8.270998 6.570161 4.715963 27 C 5.181856 5.786556 6.988440 5.293000 4.101436 28 C 7.329151 7.760181 9.367132 7.627592 5.958359 29 C 6.539214 7.055024 8.251934 6.554672 5.483143 30 C 7.503372 7.952806 9.363889 7.625711 6.284007 31 C 8.874732 9.279144 10.659610 8.923506 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157845 2.616018 34 H 2.714708 1.085759 2.893528 4.194756 3.000035 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747318 3.731811 39 H 3.705780 3.898970 2.123131 3.542349 4.879642 40 H 5.157657 5.039497 3.415598 5.665200 6.461242 41 H 5.579978 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750658 6.231085 5.504983 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785243 7.210739 7.007647 45 H 6.334621 6.780216 8.538494 6.894187 4.845172 46 H 4.521985 5.207526 6.144322 4.512498 3.688532 47 H 8.268992 8.651636 10.348436 8.608257 6.854203 48 H 6.997463 7.504623 8.500746 6.866487 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188883 6.810069 4.132191 4.811318 22 C 6.622009 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707100 1.466546 9.218335 9.076056 25 C 4.522069 4.152409 7.324300 5.119989 4.785254 26 C 9.082690 9.060444 2.503789 10.443884 10.427438 27 C 8.062442 7.476690 2.472041 9.353531 8.844233 28 C 10.269840 10.044237 3.769026 11.621620 11.421971 29 C 9.376122 8.636391 3.748345 10.648622 9.991172 30 C 10.406901 9.859904 4.259135 11.720178 11.229661 31 C 11.747962 11.072214 5.686526 13.045306 12.430076 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116627 4.454892 3.600489 5.440115 5.705877 34 H 2.947705 4.203571 4.619999 4.235615 5.206032 35 H 4.577522 3.790579 4.033221 5.596528 4.954526 36 H 3.410564 2.925401 5.315527 4.185845 3.783053 37 H 4.577641 4.560711 4.306409 5.530254 5.511775 38 H 3.955554 2.861755 4.878236 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337458 4.694726 7.037919 4.003436 5.209362 43 H 7.533537 8.247663 2.209210 8.877613 9.507127 44 H 5.391178 4.668304 8.064581 5.860714 5.183906 45 H 9.207922 9.454704 2.733980 10.574559 10.798421 46 H 7.297924 6.518262 2.654316 8.542089 7.872330 47 H 11.200139 11.071681 4.642962 12.561959 12.449134 48 H 9.711852 8.716081 4.613208 10.926806 10.033999 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763978 8.793901 0.000000 24 C 7.855562 2.533940 9.729633 0.000000 25 C 2.084465 7.646400 5.213779 8.082013 0.000000 26 C 8.894180 3.025432 11.029767 1.398348 9.194418 27 C 8.061313 3.762843 9.671651 1.398261 7.945348 28 C 9.963823 4.404580 12.121821 2.416876 10.058858 29 C 9.225568 4.943088 10.895417 2.416971 8.927061 30 C 10.118799 5.206623 12.066169 2.792830 9.941435 31 C 11.367643 6.610790 13.329289 4.220241 11.045780 32 H 4.770653 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771059 6.090846 4.616632 3.878311 34 H 2.644687 4.384653 5.191432 5.897535 4.125513 35 H 6.310061 4.835075 5.723788 4.810862 6.487526 36 H 5.977614 5.788435 4.313070 6.336927 6.423139 37 H 6.866267 4.695708 5.916853 5.335829 7.509461 38 H 3.744258 5.583461 5.056316 5.568233 3.225021 39 H 4.677013 7.180481 3.364922 7.309981 4.235180 40 H 4.579955 8.490241 2.155678 9.945887 5.813354 41 H 5.646071 9.351302 2.135780 9.736809 5.299501 42 H 1.077184 6.804308 4.890070 8.198327 3.140979 43 H 7.494796 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495850 5.741653 8.693351 1.076915 45 H 9.011452 2.729677 11.279777 2.155525 9.531989 46 H 7.459891 4.019055 8.763176 2.137852 7.239039 47 H 10.810586 5.065862 13.112111 3.397103 10.963990 48 H 9.577594 5.880652 11.040684 3.397268 9.060441 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683066 4.930822 6.780142 6.161280 6.991095 34 H 6.904066 6.389506 8.132979 7.699872 8.489132 35 H 6.154072 4.566852 7.078238 5.745399 6.907986 36 H 7.641032 6.261813 8.679116 7.487938 8.616833 37 H 6.509847 5.479141 7.585264 6.717503 7.680359 38 H 6.877191 5.237910 7.731419 6.311400 7.489391 39 H 8.691697 6.901285 9.567392 7.968600 9.250521 40 H 11.114508 10.187382 12.340974 11.509895 12.527416 41 H 11.112882 9.373157 12.032939 10.440334 11.731627 42 H 9.171233 8.561800 10.321320 9.782328 10.604328 43 H 2.918822 4.306079 4.251699 5.305728 5.288017 44 H 9.808537 8.415149 10.570420 9.286754 10.334988 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306405 3.327113 0.000000 34 H 9.856678 2.570084 1.773806 0.000000 35 H 8.143560 3.051623 4.220267 4.676699 0.000000 36 H 9.884987 2.508026 4.710710 4.521311 1.771463 37 H 8.978660 2.481899 4.887174 4.824643 1.768657 38 H 8.657701 4.021543 2.529933 3.476782 3.440753 39 H 10.394502 4.259545 4.486746 4.652164 3.443397 40 H 13.879118 4.514131 6.118355 4.702427 6.482710 41 H 12.867568 5.747762 6.554958 6.208624 5.499041 42 H 11.900089 4.686924 3.637226 2.543453 6.701527 43 H 6.622182 5.159572 4.588956 5.145642 5.893026 44 H 11.350337 6.844940 4.764528 5.173377 7.097588 45 H 4.571778 6.839148 5.867976 6.892911 6.635779 46 H 4.588670 5.532925 4.465420 5.913577 3.687781 47 H 2.665194 8.940581 7.656424 8.957671 8.102581 48 H 2.666931 8.006109 6.664005 8.250483 5.947633 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014960 6.205169 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213502 6.991144 4.555046 5.339324 4.215653 43 H 6.831302 5.669611 6.558449 8.232412 9.326654 44 H 7.099121 8.263963 3.743661 4.595573 6.582394 45 H 7.974344 6.750580 7.385404 9.197517 11.157811 46 H 5.407391 4.835856 4.356425 5.888411 9.426295 47 H 9.672787 8.510446 8.749160 10.620540 13.244715 48 H 7.710270 7.102969 6.418297 7.943954 11.844285 41 42 43 44 45 41 H 0.000000 42 H 6.129897 0.000000 43 H 10.389995 7.450773 0.000000 44 H 5.499781 4.153195 9.282437 0.000000 45 H 11.556348 9.167811 2.261199 10.224032 0.000000 46 H 8.355392 8.021516 4.768571 7.681449 4.279781 47 H 13.081440 11.122956 4.704107 11.483402 2.451529 48 H 10.377536 10.221805 6.322814 9.308887 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690518231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292188887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2935 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3142 619. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000354 -0.000003425 -0.000002061 2 9 0.000000174 -0.000003806 -0.000001406 3 9 0.000000404 -0.000000417 -0.000001660 4 8 -0.000000081 0.000001480 0.000000531 5 7 -0.000000603 -0.000001975 0.000002714 6 7 0.000000375 0.000000266 -0.000001223 7 7 -0.000001062 -0.000000253 0.000004007 8 7 -0.000001355 -0.000002348 0.000004708 9 7 -0.000000202 0.000005670 0.000001887 10 6 0.000000052 -0.000000363 -0.000000250 11 6 0.000000524 -0.000000704 -0.000002116 12 6 -0.000000415 -0.000001936 0.000001199 13 6 0.000000125 -0.000000409 -0.000000592 14 6 0.000000926 0.000001043 -0.000003430 15 6 0.000000358 -0.000001148 -0.000001800 16 6 0.000000195 -0.000002091 -0.000001185 17 6 0.000000164 0.000001312 -0.000000412 18 6 0.000000293 -0.000000549 -0.000000976 19 6 0.000000318 -0.000002142 -0.000001548 20 6 0.000000243 0.000001333 -0.000000757 21 6 -0.000001068 -0.000003252 0.000003400 22 6 0.000000267 -0.000002558 -0.000001478 23 6 0.000000327 -0.000000401 -0.000001308 24 6 0.000000084 0.000000734 -0.000000410 25 6 -0.000001397 -0.000000757 0.000005180 26 6 0.000000075 0.000000080 -0.000000353 27 6 0.000000098 0.000002699 0.000000150 28 6 -0.000000001 0.000001346 0.000000227 29 6 0.000000012 0.000003966 0.000000735 30 6 -0.000000042 0.000003283 0.000000824 31 6 -0.000000184 0.000004572 0.000001404 32 1 0.000000624 -0.000002013 -0.000002799 33 1 -0.000000519 -0.000001719 0.000001707 34 1 -0.000000319 -0.000003474 0.000000624 35 1 0.000000835 0.000002361 -0.000002808 36 1 0.000001008 0.000001356 -0.000003699 37 1 0.000001269 0.000000757 -0.000004820 38 1 -0.000000401 0.000001487 0.000001867 39 1 0.000000124 0.000002653 0.000000023 40 1 0.000000341 -0.000003501 -0.000001977 41 1 0.000000277 0.000002666 -0.000000595 42 1 -0.000000965 -0.000004709 0.000002845 43 1 0.000000170 -0.000003500 -0.000001334 44 1 -0.000001560 0.000000320 0.000006207 45 1 0.000000120 -0.000001428 -0.000000712 46 1 0.000000134 0.000003200 0.000000040 47 1 -0.000000059 0.000000818 0.000000332 48 1 -0.000000034 0.000005479 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000026 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= -5.82D-11 DEPred=-3.19D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00168 0.00262 0.00360 0.00389 0.00575 Eigenvalues --- 0.00832 0.00925 0.01134 0.01420 0.01595 Eigenvalues --- 0.01754 0.01849 0.01922 0.02105 0.02118 Eigenvalues --- 0.02179 0.02185 0.02196 0.02222 0.02226 Eigenvalues --- 0.02233 0.02241 0.02255 0.02264 0.02285 Eigenvalues --- 0.02292 0.02316 0.02319 0.02330 0.02394 Eigenvalues --- 0.02445 0.02522 0.02594 0.03100 0.03980 Eigenvalues --- 0.04904 0.05132 0.05306 0.05591 0.05681 Eigenvalues --- 0.05763 0.05860 0.06036 0.06277 0.06799 Eigenvalues --- 0.07801 0.08211 0.08487 0.09295 0.12889 Eigenvalues --- 0.15220 0.15239 0.15924 0.15975 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16010 Eigenvalues --- 0.16011 0.16065 0.16229 0.16720 0.17107 Eigenvalues --- 0.17843 0.19201 0.19929 0.21825 0.22086 Eigenvalues --- 0.22305 0.23011 0.23231 0.23986 0.24037 Eigenvalues --- 0.24517 0.24801 0.24818 0.25005 0.25030 Eigenvalues --- 0.25148 0.25537 0.25733 0.25941 0.27353 Eigenvalues --- 0.28307 0.28543 0.29648 0.30264 0.32269 Eigenvalues --- 0.32809 0.33565 0.34132 0.34862 0.34968 Eigenvalues --- 0.34999 0.35068 0.35227 0.35424 0.35858 Eigenvalues --- 0.35928 0.35938 0.35979 0.36038 0.36101 Eigenvalues --- 0.36145 0.36164 0.36414 0.36505 0.36643 Eigenvalues --- 0.37084 0.41571 0.42132 0.42909 0.43024 Eigenvalues --- 0.43700 0.44054 0.45036 0.46124 0.46440 Eigenvalues --- 0.46959 0.47257 0.47802 0.48081 0.48420 Eigenvalues --- 0.48939 0.49151 0.49592 0.50964 0.52773 Eigenvalues --- 0.53674 0.54247 0.55670 0.56990 0.60771 Eigenvalues --- 0.63635 0.66087 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.73112167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75650 0.24350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 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3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 -0.00000 0.00000 0.00000 -0.00115 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13761 0.00000 0.00000 -0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01255 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 -0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.801957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591622 2.605004 2 9 0 -3.552942 -0.920450 1.743598 3 9 0 -6.929926 -0.948420 -1.487225 4 8 0 -0.781896 0.294401 -1.226495 5 7 0 -2.161046 1.985835 0.795422 6 7 0 1.557122 -1.052899 0.243444 7 7 0 -1.950183 2.721882 -0.316293 8 7 0 -3.767405 3.465818 0.787324 9 7 0 8.635605 0.817422 -1.739846 10 6 0 -1.499673 -0.194226 -0.122510 11 6 0 -0.867841 -1.558426 0.270554 12 6 0 -1.360716 0.809224 1.041892 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773112 -2.485096 -0.938204 15 6 0 0.485778 -1.379695 0.890914 16 6 0 -3.928624 -0.755495 0.453837 17 6 0 -3.409841 -0.237393 -1.795166 18 6 0 2.648440 -0.944555 1.073027 19 6 0 -5.262026 -0.945819 0.152885 20 6 0 -4.739061 -0.419191 -2.150574 21 6 0 -3.254283 2.433118 1.428320 22 6 0 2.387833 -1.199255 2.391997 23 6 0 -5.642918 -0.770316 -1.165495 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938417 3.596713 -0.272053 26 6 0 5.117093 -0.566034 1.250326 27 6 0 4.007922 -0.215456 -0.858609 28 6 0 6.324078 -0.208084 0.682058 29 6 0 5.210722 0.143303 -1.437226 30 6 0 6.377862 0.149765 -0.668841 31 6 0 7.623591 0.518337 -1.260299 32 1 0 -1.528124 -1.995594 1.020882 33 1 0 -0.314382 1.100775 1.115762 34 1 0 -1.681942 0.381183 1.986596 35 1 0 -0.089571 -2.061818 -1.669579 36 1 0 -1.750885 -2.614205 -1.399426 37 1 0 -0.400409 -3.461575 -0.634104 38 1 0 -1.004128 1.236111 -1.314566 39 1 0 -2.679875 0.031750 -2.543817 40 1 0 -5.973355 -1.216756 0.917400 41 1 0 -5.075838 -0.292636 -3.168443 42 1 0 -3.625296 1.984716 2.334748 43 1 0 3.061754 -1.176708 3.230777 44 1 0 -3.056489 4.353967 -1.028605 45 1 0 5.093242 -0.849786 2.293113 46 1 0 3.098782 -0.222781 -1.441258 47 1 0 7.227966 -0.206485 1.273744 48 1 0 5.254330 0.419948 -2.480726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945826 3.359004 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833566 7 N 5.861034 4.480912 6.296033 2.843594 1.349866 8 N 7.011088 4.494419 5.887327 4.798606 2.184217 9 N 9.332587 12.795126 15.667411 9.445973 11.151702 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549699 2.879240 6.364106 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167449 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799629 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279619 17 C 6.194919 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237579 9.914636 4.311614 5.638742 19 C 6.511298 2.334948 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594475 21 C 5.787859 3.381570 5.783213 4.211277 1.340071 22 C 1.711849 5.982555 10.096134 5.037031 5.778076 23 C 7.454660 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607273 11.057439 5.101441 6.625317 25 C 6.977961 4.984501 6.169848 4.057932 2.082963 26 C 4.699758 8.691285 12.360060 6.455468 7.725949 27 C 4.959936 8.027151 10.980387 4.830905 6.755566 28 C 6.070184 9.959410 13.450743 7.374952 8.764899 29 C 6.275319 9.383550 12.189737 5.998225 7.919760 30 C 6.752023 10.275509 13.378079 7.182898 8.855969 31 C 8.175697 11.662263 14.629003 8.408537 10.105378 32 H 2.792024 2.403776 6.047036 3.294182 4.037722 33 H 3.250926 3.868824 7.398659 2.520908 2.072708 34 H 3.180738 2.292146 6.432465 3.337899 2.055079 35 H 4.378748 4.994741 6.932775 2.495477 5.172112 36 H 4.823059 3.999352 5.441049 3.070641 5.113313 37 H 3.908736 4.695662 7.048288 3.821493 5.900650 38 H 5.136581 4.527646 6.317996 0.971577 2.520435 39 H 6.388163 4.477818 4.487767 2.325220 3.903607 40 H 6.927743 2.574646 2.601779 5.816453 4.980479 41 H 8.293886 5.180879 2.587313 4.749075 5.422146 42 H 5.646008 2.965584 5.842204 4.860509 2.124513 43 H 2.444682 6.784657 11.051938 6.066719 6.573453 44 H 7.932859 5.979218 6.582488 4.657576 3.120407 45 H 4.431690 8.663917 12.603858 6.943633 7.931489 46 H 4.881839 7.407799 10.055031 3.920875 6.127522 47 H 6.771005 10.814735 14.443661 8.405949 9.653425 48 H 7.094600 9.859494 12.301039 6.166431 8.256691 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004655 2.252489 0.000000 9 N 7.585279 10.849534 12.931946 0.000000 10 C 3.196129 2.957059 4.400719 10.313248 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552295 2.418760 3.593668 10.376154 1.543390 13 C 4.629815 3.287479 4.147083 11.734619 1.526369 14 C 2.979509 5.374466 6.881614 10.003660 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074245 4.237534 12.850920 2.558710 17 C 5.430626 3.615933 4.528894 12.091670 2.539367 18 C 1.375108 6.043203 7.790769 6.845652 4.381683 19 C 6.820590 4.963915 4.700952 14.136322 3.846561 20 C 6.765709 4.583531 4.966755 13.437991 3.828483 21 C 6.058537 2.197211 1.319333 12.410366 3.519470 22 C 2.308199 6.444264 7.888272 7.757175 4.737672 23 C 7.342039 5.152948 5.027513 14.378004 4.311168 24 C 2.445796 6.799586 8.708872 5.379373 5.489848 25 C 6.488027 1.320565 1.351530 11.993200 4.057532 26 C 3.731521 7.950540 9.767523 4.820270 6.767904 27 C 2.814649 6.664914 8.758800 4.822745 5.556608 28 C 4.861066 8.834297 10.739956 3.501491 7.865024 29 C 4.195753 7.693122 9.828249 3.503690 6.846298 30 C 5.051554 8.723326 10.772329 2.586546 7.903947 31 C 6.444538 9.869342 11.942997 1.159134 9.221510 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983585 2.711939 4.198174 9.398780 2.148315 34 H 3.948000 3.294560 3.911826 10.978546 2.193775 35 H 2.718303 5.308206 7.079378 9.188235 2.805301 36 H 4.009939 5.448552 6.768672 10.944000 2.747712 37 H 3.225482 6.382628 7.832362 10.058928 3.485065 38 H 3.771865 2.024619 4.126165 9.658189 1.926766 39 H 5.186273 3.568070 4.906327 11.371180 2.703085 40 H 7.562351 5.763747 5.177803 14.987346 4.705402 41 H 7.497675 5.195363 5.611245 13.830286 4.698548 42 H 6.360669 3.221403 2.146714 12.972840 3.912056 43 H 3.347149 7.273254 8.611674 7.729907 5.745992 44 H 7.220645 2.096426 2.142850 12.235934 4.891906 45 H 4.092254 8.317190 9.970100 5.620736 7.052058 46 H 2.429821 5.952196 8.106594 5.641594 4.783901 47 H 5.825497 9.764322 11.602611 3.480166 8.838629 48 H 4.822834 7.866936 10.067232 3.484238 7.180178 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858309 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869311 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121450 21 C 4.792489 2.524273 3.430217 5.995455 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508046 6.981460 5.285543 3.572003 25 C 5.581860 3.462035 4.001976 6.490046 6.151605 26 C 6.145261 6.625465 8.270998 6.570159 4.715963 27 C 5.181856 5.786548 6.988435 5.293003 4.101436 28 C 7.329150 7.760183 9.367131 7.627590 5.958359 29 C 6.539213 7.055017 8.251929 6.554675 5.483143 30 C 7.503372 7.952804 9.363886 7.625712 6.284007 31 C 8.874731 9.279141 10.659607 8.923507 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714709 1.085759 2.893527 4.194756 3.000037 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705781 3.898969 2.123131 3.542351 4.879643 40 H 5.157657 5.039497 3.415598 5.665199 6.461242 41 H 5.579980 5.722163 3.413909 5.319239 6.970771 42 H 4.941489 2.860346 3.750653 6.231082 5.504984 43 H 4.934606 5.319153 7.125327 5.813646 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334620 6.780224 8.538496 6.894183 4.845172 46 H 4.521985 5.207513 6.144315 4.512505 3.688532 47 H 8.268992 8.651640 10.348436 8.608254 6.854202 48 H 6.997462 7.504612 8.500739 6.866492 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188877 6.810070 4.132188 4.811311 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076054 25 C 4.522073 4.152407 7.324297 5.119993 4.785253 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062438 7.476686 2.472041 9.353527 8.844229 28 C 10.269840 10.044236 3.769026 11.621621 11.421970 29 C 9.376118 8.636385 3.748345 10.648618 9.991167 30 C 10.406899 9.859900 4.259134 11.720176 11.229658 31 C 11.747960 11.072210 5.686526 13.045303 12.430072 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116627 4.454892 3.600488 5.440115 5.705876 34 H 2.947705 4.203569 4.620000 4.235614 5.206030 35 H 4.577521 3.790579 4.033221 5.596527 4.954527 36 H 3.410562 2.925402 5.315527 4.185844 3.783055 37 H 4.577640 4.560712 4.306410 5.530253 5.511777 38 H 3.955555 2.861756 4.878233 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337453 4.694718 7.037921 4.003430 5.209353 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391182 4.668304 8.064577 5.860719 5.183907 45 H 9.207925 9.454706 2.733980 10.574562 10.798423 46 H 7.297918 6.518255 2.654315 8.542083 7.872324 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711846 8.716074 4.613208 10.926800 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855561 2.533940 9.729632 0.000000 25 C 2.084465 7.646399 5.213781 8.082007 0.000000 26 C 8.894186 3.025433 11.029767 1.398348 9.194419 27 C 8.061303 3.762843 9.671647 1.398261 7.945332 28 C 9.963827 4.404581 12.121821 2.416876 10.058857 29 C 9.225558 4.943087 10.895413 2.416971 8.927045 30 C 10.118795 5.206623 12.066166 2.792830 9.941426 31 C 11.367638 6.610790 13.329286 4.220241 11.045770 32 H 4.770652 4.224788 4.817996 5.677295 5.910542 33 H 3.242815 3.771059 6.090846 4.616630 3.878311 34 H 2.644687 4.384656 5.191431 5.897536 4.125513 35 H 6.310058 4.835075 5.723787 4.810862 6.487525 36 H 5.977611 5.788434 4.313070 6.336927 6.423139 37 H 6.866265 4.695708 5.916853 5.335830 7.509460 38 H 3.744256 5.583460 5.056317 5.568229 3.225019 39 H 4.677006 7.180481 3.364923 7.309978 4.235177 40 H 4.579953 8.490242 2.155678 9.945886 5.813358 41 H 5.646063 9.351302 2.135780 9.736807 5.299499 42 H 1.077184 6.804313 4.890062 8.198328 3.140979 43 H 7.494800 1.076210 9.760311 2.939979 8.429556 44 H 3.124942 8.495848 5.741657 8.693344 1.076915 45 H 9.011465 2.729678 11.279779 2.155525 9.531997 46 H 7.459874 4.019054 8.763171 2.137852 7.239016 47 H 10.810594 5.065863 13.112111 3.397103 10.963993 48 H 9.577578 5.880651 11.040678 3.397268 9.060418 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683070 4.930813 6.780145 6.161272 6.991092 34 H 6.904071 6.389501 8.132983 7.699868 8.489132 35 H 6.154069 4.566856 7.078235 5.745402 6.907986 36 H 7.641029 6.261816 8.679114 7.487940 8.616834 37 H 6.509843 5.479148 7.585262 6.717509 7.680360 38 H 6.877191 5.237899 7.731417 6.311389 7.489385 39 H 8.691696 6.901280 9.567390 7.968595 9.250517 40 H 11.114510 10.187379 12.340974 11.509891 12.527414 41 H 11.112881 9.373153 12.032938 10.440329 11.731623 42 H 9.171241 8.561793 10.321327 9.782321 10.604328 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808537 8.415131 10.570417 9.286735 10.334976 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306402 3.327112 0.000000 34 H 9.856677 2.570084 1.773806 0.000000 35 H 8.143560 3.051623 4.220268 4.676699 0.000000 36 H 9.884987 2.508026 4.710710 4.521311 1.771463 37 H 8.978663 2.481899 4.887174 4.824643 1.768657 38 H 8.657695 4.021543 2.529933 3.476781 3.440754 39 H 10.394498 4.259546 4.486746 4.652163 3.443399 40 H 13.879115 4.514131 6.118355 4.702426 6.482708 41 H 12.867563 5.747764 6.554958 6.208622 5.499042 42 H 11.900087 4.686923 3.637228 2.543453 6.701524 43 H 6.622182 5.159573 4.588956 5.145645 5.893026 44 H 11.350324 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839147 5.867984 6.892921 6.635774 46 H 4.588670 5.532925 4.465405 5.913568 3.687789 47 H 2.665194 8.940580 7.656429 8.957677 8.102578 48 H 2.666931 8.006109 6.663993 8.250476 5.947638 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028817 4.587623 2.402014 0.000000 40 H 5.014957 6.205168 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213498 6.991142 4.555044 5.339316 4.215647 43 H 6.831301 5.669611 6.558448 8.232412 9.326656 44 H 7.099122 8.263963 3.743659 4.595570 6.582400 45 H 7.974340 6.750573 7.385407 9.197518 11.157814 46 H 5.407396 4.835868 4.356408 5.888404 9.426289 47 H 9.672783 8.510441 8.749161 10.620539 13.244716 48 H 7.710275 7.102979 6.418282 7.943946 11.844280 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389996 7.450779 0.000000 44 H 5.499781 4.153195 9.282435 0.000000 45 H 11.556349 9.167826 2.261202 10.224039 0.000000 46 H 8.355386 8.021502 4.768569 7.681424 4.279781 47 H 13.081439 11.122967 4.704108 11.483403 2.451529 48 H 10.377529 10.221793 6.322813 9.308860 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692221428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293892047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2245 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000372 -0.000003475 -0.000002058 2 9 0.000000181 -0.000003791 -0.000001389 3 9 0.000000413 -0.000000419 -0.000001651 4 8 -0.000000076 0.000001460 0.000000540 5 7 -0.000000886 -0.000001881 0.000002866 6 7 0.000000337 0.000000180 -0.000001257 7 7 -0.000000971 -0.000000307 0.000003900 8 7 -0.000001373 -0.000002559 0.000004923 9 7 -0.000000245 0.000005642 0.000001898 10 6 0.000000043 -0.000000393 -0.000000232 11 6 0.000000499 -0.000000701 -0.000002147 12 6 -0.000000420 -0.000001975 0.000001226 13 6 0.000000137 -0.000000388 -0.000000626 14 6 0.000000933 0.000001052 -0.000003446 15 6 0.000000445 -0.000001060 -0.000001783 16 6 0.000000214 -0.000002100 -0.000001183 17 6 0.000000166 0.000001313 -0.000000403 18 6 0.000000194 -0.000000543 -0.000001043 19 6 0.000000301 -0.000002150 -0.000001534 20 6 0.000000265 0.000001337 -0.000000748 21 6 -0.000000995 -0.000003250 0.000003453 22 6 0.000000242 -0.000002549 -0.000001383 23 6 0.000000305 -0.000000397 -0.000001348 24 6 0.000000160 0.000000745 -0.000000399 25 6 -0.000001338 -0.000000668 0.000005079 26 6 0.000000058 0.000000083 -0.000000306 27 6 0.000000079 0.000002685 0.000000110 28 6 -0.000000019 0.000001329 0.000000348 29 6 -0.000000055 0.000003952 0.000000673 30 6 -0.000000071 0.000003290 0.000000778 31 6 -0.000000039 0.000004622 0.000001359 32 1 0.000000616 -0.000002019 -0.000002802 33 1 -0.000000529 -0.000001700 0.000001703 34 1 -0.000000303 -0.000003467 0.000000583 35 1 0.000000828 0.000002355 -0.000002799 36 1 0.000001014 0.000001360 -0.000003691 37 1 0.000001271 0.000000761 -0.000004819 38 1 -0.000000397 0.000001507 0.000001866 39 1 0.000000105 0.000002643 0.000000031 40 1 0.000000342 -0.000003503 -0.000001977 41 1 0.000000275 0.000002666 -0.000000596 42 1 -0.000000904 -0.000004642 0.000002705 43 1 0.000000179 -0.000003498 -0.000001323 44 1 -0.000001569 0.000000364 0.000006157 45 1 0.000000121 -0.000001400 -0.000000733 46 1 0.000000147 0.000003186 0.000000045 47 1 -0.000000029 0.000000838 0.000000341 48 1 -0.000000021 0.000005463 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001973 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 0.000000017 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= -3.18D-11 DEPred=-2.80D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00158 0.00272 0.00346 0.00386 0.00580 Eigenvalues --- 0.00826 0.00925 0.01131 0.01419 0.01597 Eigenvalues --- 0.01757 0.01847 0.01922 0.02105 0.02118 Eigenvalues --- 0.02179 0.02185 0.02196 0.02222 0.02225 Eigenvalues --- 0.02233 0.02241 0.02255 0.02264 0.02285 Eigenvalues --- 0.02292 0.02317 0.02319 0.02330 0.02393 Eigenvalues --- 0.02438 0.02524 0.02605 0.03126 0.03994 Eigenvalues --- 0.04906 0.05112 0.05319 0.05591 0.05681 Eigenvalues --- 0.05765 0.05856 0.06030 0.06279 0.06787 Eigenvalues --- 0.07830 0.08205 0.08485 0.09293 0.12915 Eigenvalues --- 0.15259 0.15279 0.15902 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16012 0.16063 0.16226 0.16729 0.17127 Eigenvalues --- 0.17931 0.19154 0.19807 0.21992 0.22090 Eigenvalues --- 0.22336 0.23008 0.23253 0.24000 0.24047 Eigenvalues --- 0.24497 0.24815 0.24846 0.25003 0.25023 Eigenvalues --- 0.25156 0.25541 0.25790 0.25959 0.27373 Eigenvalues --- 0.28328 0.28459 0.29607 0.30280 0.32212 Eigenvalues --- 0.32719 0.33548 0.34133 0.34888 0.34968 Eigenvalues --- 0.35000 0.35080 0.35231 0.35421 0.35858 Eigenvalues --- 0.35931 0.35942 0.35983 0.36039 0.36108 Eigenvalues --- 0.36156 0.36163 0.36409 0.36506 0.36602 Eigenvalues --- 0.37105 0.41547 0.42114 0.42910 0.43234 Eigenvalues --- 0.43795 0.43967 0.45059 0.46123 0.46546 Eigenvalues --- 0.46985 0.47258 0.47848 0.48082 0.48428 Eigenvalues --- 0.48906 0.49182 0.49587 0.51038 0.52803 Eigenvalues --- 0.53671 0.54221 0.55753 0.57045 0.60669 Eigenvalues --- 0.63579 0.66083 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=-4.99961957D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57754474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 0.00000 -1.01600 D11 1.05722 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0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.802567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591612 2.605000 2 9 0 -3.552943 -0.920461 1.743593 3 9 0 -6.929925 -0.948423 -1.487232 4 8 0 -0.781897 0.294413 -1.226492 5 7 0 -2.161056 1.985834 0.795433 6 7 0 1.557125 -1.052896 0.243439 7 7 0 -1.950198 2.721885 -0.316280 8 7 0 -3.767415 3.465815 0.787347 9 7 0 8.635617 0.817395 -1.739848 10 6 0 -1.499675 -0.194221 -0.122510 11 6 0 -0.867839 -1.558421 0.270549 12 6 0 -1.360722 0.809224 1.041898 13 6 0 -2.968095 -0.399479 -0.485020 14 6 0 -0.773108 -2.485086 -0.938213 15 6 0 0.485779 -1.379690 0.890909 16 6 0 -3.928624 -0.755500 0.453832 17 6 0 -3.409841 -0.237385 -1.795167 18 6 0 2.648442 -0.944549 1.073023 19 6 0 -5.262025 -0.945826 0.152878 20 6 0 -4.739060 -0.419184 -2.150578 21 6 0 -3.254291 2.433113 1.428338 22 6 0 2.387833 -1.199246 2.391994 23 6 0 -5.642917 -0.770317 -1.165501 24 6 0 3.942550 -0.573192 0.491531 25 6 0 -2.938431 3.596715 -0.272032 26 6 0 5.117090 -0.565999 1.250334 27 6 0 4.007934 -0.215497 -0.858622 28 6 0 6.324076 -0.208056 0.682066 29 6 0 5.210737 0.143255 -1.437240 30 6 0 6.377870 0.149751 -0.668844 31 6 0 7.623601 0.518315 -1.260301 32 1 0 -1.528121 -1.995594 1.020875 33 1 0 -0.314389 1.100777 1.115770 34 1 0 -1.681948 0.381176 1.986599 35 1 0 -0.089568 -2.061804 -1.669587 36 1 0 -1.750882 -2.614195 -1.399436 37 1 0 -0.400403 -3.461565 -0.634117 38 1 0 -1.004133 1.236123 -1.314559 39 1 0 -2.679875 0.031764 -2.543817 40 1 0 -5.973354 -1.216769 0.917391 41 1 0 -5.075837 -0.292625 -3.168446 42 1 0 -3.625299 1.984708 2.334765 43 1 0 3.061753 -1.176699 3.230774 44 1 0 -3.056508 4.353971 -1.028581 45 1 0 5.093231 -0.849716 2.293130 46 1 0 3.098801 -0.222847 -1.441279 47 1 0 7.227959 -0.206429 1.273761 48 1 0 5.254352 0.419868 -2.480748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532006 4.239813 6.277808 0.000000 5 N 4.945816 3.359003 6.046696 2.975090 0.000000 6 N 2.557870 5.327362 8.662341 3.073591 4.833575 7 N 5.861026 4.480909 6.296028 2.843595 1.349866 8 N 7.011078 4.494421 5.887332 4.798610 2.184216 9 N 9.332587 12.795136 15.667419 9.445984 11.151729 10 C 3.792993 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549690 2.879239 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953193 4.167447 6.369391 2.794422 4.992099 15 C 1.745062 4.153220 7.799629 2.982115 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279618 17 C 6.194917 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914637 4.311615 5.638747 19 C 6.511296 2.334947 2.339200 4.848959 4.315497 20 C 7.345606 4.101551 2.349470 4.125808 4.594475 21 C 5.787849 3.381573 5.783219 4.211281 1.340071 22 C 1.711849 5.982555 10.096134 5.037027 5.778073 23 C 7.454658 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607278 11.057442 5.101445 6.625329 25 C 6.977952 4.984501 6.169847 4.057935 2.082963 26 C 4.699757 8.691283 12.360059 6.455464 7.725942 27 C 4.959938 8.027164 10.980396 4.830924 6.755605 28 C 6.070184 9.959410 13.450745 7.374952 8.764899 29 C 6.275320 9.383563 12.189746 5.998243 7.919801 30 C 6.752023 10.275517 13.378085 7.182908 8.855990 31 C 8.175698 11.662272 14.629010 8.408547 10.105402 32 H 2.792024 2.403775 6.047036 3.294182 4.037722 33 H 3.250916 3.868823 7.398659 2.520908 2.072708 34 H 3.180730 2.292146 6.432464 3.337899 2.055079 35 H 4.378751 4.994739 6.932773 2.495478 5.172113 36 H 4.823062 3.999349 5.441047 3.070642 5.113312 37 H 3.908742 4.695660 7.048286 3.821494 5.900650 38 H 5.136575 4.527646 6.317995 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903608 40 H 6.927741 2.574646 2.601779 5.816454 4.980478 41 H 8.293884 5.180879 2.587313 4.749076 5.422146 42 H 5.645997 2.965590 5.842214 4.860513 2.124513 43 H 2.444681 6.784656 11.051937 6.066715 6.573449 44 H 7.932851 5.979216 6.582485 4.657578 3.120407 45 H 4.431689 8.663909 12.603854 6.943623 7.931463 46 H 4.881841 7.407818 10.055044 3.920907 6.127581 47 H 6.771004 10.814732 14.443660 8.405944 9.653414 48 H 7.094601 9.859512 12.301052 6.166458 8.256748 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849567 12.931979 0.000000 10 C 3.196133 2.957058 4.400722 10.313258 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552303 2.418760 3.593668 10.376173 1.543390 13 C 4.629818 3.287476 4.147087 11.734628 1.526369 14 C 2.979506 5.374466 6.881617 10.003655 2.537978 15 C 1.293751 4.920793 6.448202 8.841263 2.524754 16 C 5.497831 4.074242 4.237537 12.850929 2.558710 17 C 5.430629 3.615930 4.528899 12.091679 2.539367 18 C 1.375108 6.043210 7.790773 6.845653 4.381685 19 C 6.820592 4.963911 4.700956 14.136330 3.846561 20 C 6.765711 4.583527 4.966761 13.437999 3.828483 21 C 6.058545 2.197211 1.319333 12.410393 3.519473 22 C 2.308199 6.444263 7.888268 7.757176 4.737671 23 C 7.342041 5.152943 5.027518 14.378013 4.311168 24 C 2.445797 6.799601 8.708884 5.379374 5.489853 25 C 6.488037 1.320565 1.351530 11.993236 4.057533 26 C 3.731522 7.950535 9.767513 4.820270 6.767901 27 C 2.814648 6.664959 8.758843 4.822745 5.556624 28 C 4.861067 8.834300 10.739954 3.501492 7.865024 29 C 4.195753 7.693170 9.828296 3.503690 6.846315 30 C 5.051555 8.723353 10.772353 2.586546 7.903956 31 C 6.444538 9.869372 11.943026 1.159134 9.221520 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983595 2.711941 4.198173 9.398802 2.148316 34 H 3.948007 3.294560 3.911826 10.978563 2.193774 35 H 2.718301 5.308207 7.079382 9.188231 2.805301 36 H 4.009938 5.448551 6.768675 10.943996 2.747712 37 H 3.225478 6.382628 7.832364 10.058916 3.485065 38 H 3.771871 2.024620 4.126168 9.658209 1.926766 39 H 5.186276 3.568067 4.906333 11.371190 2.703085 40 H 7.562353 5.763743 5.177806 14.987355 4.705402 41 H 7.497677 5.195358 5.611251 13.830294 4.698548 42 H 6.360676 3.221403 2.146713 12.972863 3.912060 43 H 3.347149 7.273252 8.611667 7.729907 5.745990 44 H 7.220655 2.096426 2.142850 12.235974 4.891906 45 H 4.092256 8.317165 9.970067 5.620736 7.052049 46 H 2.429820 5.952265 8.106660 5.641594 4.783926 47 H 5.825498 9.764313 11.602596 3.480167 8.838626 48 H 4.822833 7.867003 10.067300 3.484238 7.180200 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480401 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376081 5.854066 4.257386 2.213509 19 C 4.438242 4.369293 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792491 2.524273 3.430222 5.995457 5.367906 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508055 6.981464 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490048 6.151606 26 C 6.145262 6.625460 8.270997 6.570165 4.715964 27 C 5.181856 5.786579 6.988448 5.292990 4.101436 28 C 7.329152 7.760184 9.367132 7.627594 5.958359 29 C 6.539214 7.055048 8.251943 6.554663 5.483143 30 C 7.503373 7.952820 9.363894 7.625708 6.284008 31 C 8.874733 9.279159 10.659616 8.923502 7.692765 32 H 1.090909 2.809887 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714708 1.085759 2.893527 4.194755 3.000038 35 H 2.150169 4.148588 3.528801 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728595 38 H 3.215683 2.421216 2.687093 3.747319 3.731810 39 H 3.705782 3.898969 2.123131 3.542352 4.879643 40 H 5.157657 5.039497 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319239 6.970771 42 H 4.941492 2.860346 3.750661 6.231086 5.504985 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785244 7.210741 7.007647 45 H 6.334623 6.780204 8.538489 6.894197 4.845173 46 H 4.521984 5.207560 6.144335 4.512481 3.688532 47 H 8.268994 8.651632 10.348434 8.608263 6.854203 48 H 6.997462 7.504654 8.500758 6.866473 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188883 6.810074 4.132193 4.811317 22 C 6.622010 7.215991 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707102 1.466546 9.218338 9.076057 25 C 4.522072 4.152408 7.324303 5.119992 4.785253 26 C 9.082690 9.060443 2.503789 10.443883 10.427437 27 C 8.062450 7.476697 2.472042 9.353538 8.844238 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376130 8.636398 3.748345 10.648629 9.991178 30 C 10.406906 9.859908 4.259135 11.720183 11.229664 31 C 11.747968 11.072218 5.686526 13.045311 12.430080 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116627 4.454892 3.600494 5.440115 5.705876 34 H 2.947704 4.203569 4.620005 4.235613 5.206030 35 H 4.577520 3.790579 4.033221 5.596525 4.954526 36 H 3.410559 2.925402 5.315526 4.185841 3.783054 37 H 4.577638 4.560712 4.306408 5.530251 5.511777 38 H 3.955555 2.861755 4.878236 5.004389 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337462 4.694727 7.037924 4.003440 5.209363 43 H 7.533537 8.247662 2.209210 8.877614 9.507127 44 H 5.391181 4.668303 8.064584 5.860717 5.183905 45 H 9.207918 9.454700 2.733980 10.574556 10.798418 46 H 7.297936 6.518272 2.654316 8.542099 7.872339 47 H 11.200138 11.071679 4.642962 12.561958 12.449133 48 H 9.711864 8.716092 4.613208 10.926815 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763979 8.793901 0.000000 24 C 7.855571 2.533940 9.729635 0.000000 25 C 2.084465 7.646396 5.213780 8.082021 0.000000 26 C 8.894176 3.025431 11.029766 1.398348 9.194412 27 C 8.061342 3.762844 9.671656 1.398261 7.945379 28 C 9.963825 4.404579 12.121822 2.416876 10.058858 29 C 9.225599 4.943089 10.895423 2.416971 8.927096 30 C 10.118816 5.206623 12.066172 2.792830 9.941454 31 C 11.367663 6.610790 13.329293 4.220241 11.045802 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242813 3.771055 6.090846 4.616642 3.878311 34 H 2.644686 4.384654 5.191430 5.897544 4.125513 35 H 6.310062 4.835077 5.723786 4.810860 6.487528 36 H 5.977614 5.788436 4.313068 6.336925 6.423140 37 H 6.866267 4.695711 5.916852 5.335825 7.509462 38 H 3.744259 5.583457 5.056316 5.568237 3.225022 39 H 4.677012 7.180479 3.364922 7.309982 4.235178 40 H 4.579958 8.490242 2.155678 9.945889 5.813357 41 H 5.646069 9.351301 2.135780 9.736810 5.299499 42 H 1.077184 6.804307 4.890072 8.198336 3.140979 43 H 7.494793 1.076210 9.760310 2.939980 8.429552 44 H 3.124942 8.495846 5.741654 8.693359 1.076915 45 H 9.011434 2.729675 11.279774 2.155525 9.531967 46 H 7.459933 4.019057 8.763185 2.137852 7.239086 47 H 10.810580 5.065861 13.112110 3.397103 10.963981 48 H 9.577636 5.880653 11.040692 3.397269 9.060490 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111396 8.060216 7.485266 8.364350 33 H 5.683064 4.930850 6.780145 6.161309 6.991111 34 H 6.904067 6.389527 8.132983 7.699895 8.489146 35 H 6.154077 4.566842 7.078240 5.745389 6.907982 36 H 7.641035 6.261805 8.679118 7.487929 8.616830 37 H 6.509853 5.479124 7.585267 6.717486 7.680351 38 H 6.877186 5.237929 7.731418 6.311420 7.489401 39 H 8.691695 6.901291 9.567391 7.968607 9.250524 40 H 11.114509 10.187389 12.340975 11.509902 12.527421 41 H 11.112881 9.373161 12.032939 10.440339 11.731629 42 H 9.171230 8.561827 10.321322 9.782357 10.604345 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808530 8.415181 10.570419 9.286790 10.335007 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306423 3.327111 0.000000 34 H 9.856694 2.570082 1.773806 0.000000 35 H 8.143556 3.051623 4.220270 4.676700 0.000000 36 H 9.884984 2.508026 4.710711 4.521309 1.771463 37 H 8.978652 2.481898 4.887175 4.824642 1.768657 38 H 8.657713 4.021543 2.529934 3.476782 3.440755 39 H 10.394507 4.259547 4.486746 4.652163 3.443399 40 H 13.879123 4.514131 6.118355 4.702425 6.482706 41 H 12.867571 5.747765 6.554958 6.208622 5.499041 42 H 11.900108 4.686925 3.637225 2.543452 6.701529 43 H 6.622182 5.159572 4.588952 5.145643 5.893028 44 H 11.350360 6.844941 4.764528 5.173377 7.097590 45 H 4.571778 6.839150 5.867960 6.892902 6.635789 46 H 4.588670 5.532923 4.465462 5.913607 3.687761 47 H 2.665194 8.940581 7.656420 8.957670 8.102587 48 H 2.666931 8.006107 6.664042 8.250512 5.947618 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784952 0.000000 39 H 3.028818 4.587624 2.402013 0.000000 40 H 5.014954 6.205165 5.974231 4.938198 0.000000 41 H 4.424298 6.190694 4.727868 2.497203 4.284116 42 H 6.213503 6.991145 4.555048 5.339324 4.215657 43 H 6.831303 5.669614 6.558445 8.232410 9.326656 44 H 7.099122 8.263964 3.743662 4.595570 6.582397 45 H 7.974353 6.750596 7.385391 9.197513 11.157809 46 H 5.407376 4.835828 4.356457 5.888422 9.426304 47 H 9.672792 8.510453 8.749154 10.620538 13.244714 48 H 7.710258 7.102945 6.418326 7.943964 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129897 0.000000 43 H 10.389994 7.450771 0.000000 44 H 5.499779 4.153195 9.282431 0.000000 45 H 11.556345 9.167795 2.261194 10.224009 0.000000 46 H 8.355398 8.021555 4.768573 7.681498 4.279781 47 H 13.081439 11.122950 4.704104 11.483392 2.451529 48 H 10.377543 10.221844 6.322816 9.308939 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686699722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288370418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1601 750. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000394 -0.000003451 -0.000002049 2 9 0.000000170 -0.000003811 -0.000001358 3 9 0.000000375 -0.000000417 -0.000001672 4 8 -0.000000147 0.000001525 0.000000566 5 7 -0.000000626 -0.000001913 0.000002565 6 7 0.000000355 0.000000248 -0.000001226 7 7 -0.000001087 -0.000000271 0.000004106 8 7 -0.000001491 -0.000002244 0.000004781 9 7 -0.000000234 0.000005651 0.000001893 10 6 0.000000005 -0.000000353 -0.000000180 11 6 0.000000544 -0.000000745 -0.000002161 12 6 -0.000000440 -0.000001928 0.000001193 13 6 0.000000139 -0.000000408 -0.000000613 14 6 0.000000932 0.000001096 -0.000003411 15 6 0.000000338 -0.000001132 -0.000001815 16 6 0.000000265 -0.000002048 -0.000001282 17 6 0.000000199 0.000001314 -0.000000353 18 6 0.000000353 -0.000000564 -0.000000956 19 6 0.000000246 -0.000002157 -0.000001571 20 6 0.000000278 0.000001345 -0.000000776 21 6 -0.000000980 -0.000003256 0.000003404 22 6 0.000000242 -0.000002526 -0.000001497 23 6 0.000000339 -0.000000419 -0.000001237 24 6 0.000000076 0.000000723 -0.000000424 25 6 -0.000001228 -0.000000935 0.000005098 26 6 0.000000002 0.000000082 -0.000000382 27 6 0.000000066 0.000002655 0.000000276 28 6 0.000000006 0.000001321 0.000000260 29 6 -0.000000035 0.000003992 0.000000680 30 6 -0.000000091 0.000003258 0.000000888 31 6 -0.000000011 0.000004636 0.000001339 32 1 0.000000618 -0.000002021 -0.000002790 33 1 -0.000000541 -0.000001727 0.000001693 34 1 -0.000000289 -0.000003447 0.000000615 35 1 0.000000831 0.000002359 -0.000002801 36 1 0.000001005 0.000001354 -0.000003703 37 1 0.000001283 0.000000746 -0.000004820 38 1 -0.000000373 0.000001471 0.000001853 39 1 0.000000120 0.000002645 0.000000014 40 1 0.000000346 -0.000003498 -0.000001977 41 1 0.000000276 0.000002662 -0.000000596 42 1 -0.000000985 -0.000004745 0.000002854 43 1 0.000000150 -0.000003498 -0.000001352 44 1 -0.000001591 0.000000343 0.000006215 45 1 0.000000128 -0.000001439 -0.000000729 46 1 0.000000118 0.000003219 0.000000032 47 1 -0.000000038 0.000000812 0.000000310 48 1 -0.000000012 0.000005498 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001975 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 0.000000052 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= 2.32D-11 DEPred=-3.80D-12 R=-6.10D+00 Trust test=-6.10D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00177 0.00257 0.00361 0.00401 0.00578 Eigenvalues --- 0.00834 0.00928 0.01137 0.01423 0.01597 Eigenvalues --- 0.01745 0.01849 0.01922 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02196 0.02222 0.02226 Eigenvalues --- 0.02233 0.02240 0.02255 0.02265 0.02285 Eigenvalues --- 0.02291 0.02316 0.02319 0.02330 0.02396 Eigenvalues --- 0.02453 0.02523 0.02600 0.03125 0.03987 Eigenvalues --- 0.04909 0.05132 0.05353 0.05591 0.05682 Eigenvalues --- 0.05763 0.05865 0.06042 0.06293 0.06804 Eigenvalues --- 0.07838 0.08201 0.08507 0.09293 0.12910 Eigenvalues --- 0.15139 0.15287 0.15861 0.15975 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16011 0.16060 0.16234 0.16722 0.17114 Eigenvalues --- 0.17906 0.19210 0.19873 0.21900 0.22089 Eigenvalues --- 0.22329 0.22991 0.23225 0.23988 0.24037 Eigenvalues --- 0.24503 0.24819 0.24827 0.24998 0.25027 Eigenvalues --- 0.25152 0.25559 0.25737 0.25951 0.27371 Eigenvalues --- 0.28341 0.28490 0.29623 0.30232 0.32204 Eigenvalues --- 0.32752 0.33543 0.34145 0.34869 0.34966 Eigenvalues --- 0.34995 0.35076 0.35229 0.35404 0.35857 Eigenvalues --- 0.35930 0.35941 0.35980 0.36038 0.36094 Eigenvalues --- 0.36135 0.36168 0.36410 0.36504 0.36612 Eigenvalues --- 0.37112 0.41458 0.42115 0.42912 0.43143 Eigenvalues --- 0.43747 0.44021 0.45050 0.46108 0.46449 Eigenvalues --- 0.46940 0.47263 0.47806 0.48067 0.48413 Eigenvalues --- 0.48933 0.49094 0.49574 0.51022 0.52832 Eigenvalues --- 0.53689 0.54323 0.55741 0.57024 0.60733 Eigenvalues --- 0.63608 0.66091 1.28954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.30346963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76666884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83400 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 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 0.000342 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.528561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591642 2.605008 2 9 0 -3.552938 -0.920437 1.743607 3 9 0 -6.929930 -0.948416 -1.487208 4 8 0 -0.781895 0.294384 -1.226500 5 7 0 -2.161031 1.985839 0.795406 6 7 0 1.557118 -1.052902 0.243450 7 7 0 -1.950156 2.721882 -0.316310 8 7 0 -3.767392 3.465819 0.787283 9 7 0 8.635589 0.817462 -1.739841 10 6 0 -1.499671 -0.194232 -0.122510 11 6 0 -0.867844 -1.558433 0.270561 12 6 0 -1.360706 0.809226 1.041884 13 6 0 -2.968093 -0.399484 -0.485013 14 6 0 -0.773117 -2.485107 -0.938194 15 6 0 0.485775 -1.379704 0.890920 16 6 0 -3.928622 -0.755488 0.453845 17 6 0 -3.409843 -0.237402 -1.795161 18 6 0 2.648438 -0.944563 1.073031 19 6 0 -5.262026 -0.945811 0.152898 20 6 0 -4.739064 -0.419197 -2.150565 21 6 0 -3.254277 2.433122 1.428288 22 6 0 2.387833 -1.199274 2.392001 23 6 0 -5.642920 -0.770314 -1.165482 24 6 0 3.942542 -0.573194 0.491539 25 6 0 -2.938391 3.596711 -0.272085 26 6 0 5.117097 -0.566077 1.250318 27 6 0 4.007905 -0.215407 -0.858591 28 6 0 6.324078 -0.208117 0.682049 29 6 0 5.210701 0.143363 -1.437208 30 6 0 6.377851 0.149784 -0.668837 31 6 0 7.623576 0.518368 -1.260294 32 1 0 -1.528129 -1.995595 1.020890 33 1 0 -0.314371 1.100772 1.115748 34 1 0 -1.681931 0.381194 1.986594 35 1 0 -0.089574 -2.061833 -1.669570 36 1 0 -1.750890 -2.614216 -1.399417 37 1 0 -0.400416 -3.461586 -0.634091 38 1 0 -1.004114 1.236098 -1.314571 39 1 0 -2.679878 0.031734 -2.543816 40 1 0 -5.973354 -1.216741 0.917417 41 1 0 -5.075844 -0.292648 -3.168434 42 1 0 -3.625300 1.984720 2.334712 43 1 0 3.061755 -1.176730 3.230779 44 1 0 -3.056456 4.353962 -1.028640 45 1 0 5.093254 -0.849872 2.293093 46 1 0 3.098758 -0.222701 -1.441230 47 1 0 7.227974 -0.206550 1.273725 48 1 0 5.254300 0.420049 -2.480698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532022 4.239812 6.277806 0.000000 5 N 4.945842 3.359007 6.046700 2.975086 0.000000 6 N 2.557870 5.327353 8.662336 3.073584 4.833553 7 N 5.861047 4.480921 6.296050 2.843593 1.349866 8 N 7.011108 4.494417 5.887311 4.798595 2.184217 9 N 9.332587 12.795112 15.667403 9.445959 11.151662 10 C 3.793005 2.868043 5.649681 1.404544 2.456151 11 C 2.832065 3.128360 6.341195 2.383592 3.809154 12 C 3.549714 2.879241 6.364108 2.397009 1.444192 13 C 4.968306 2.362241 4.123332 2.410543 2.824994 14 C 3.953185 4.167452 6.369394 2.794418 4.992097 15 C 1.745063 4.153216 7.799627 2.982118 4.282707 16 C 5.203668 1.353452 3.579491 3.718559 3.279622 17 C 6.194923 3.606923 3.604356 2.740854 3.635020 18 C 2.534962 6.237573 9.914634 4.311615 5.638734 19 C 6.511298 2.334948 2.339200 4.848958 4.315502 20 C 7.345610 4.101550 2.349470 4.125806 4.594475 21 C 5.787880 3.381565 5.783195 4.211267 1.340071 22 C 1.711849 5.982552 10.096133 5.037037 5.778081 23 C 7.454660 3.585158 1.338515 4.976632 4.854381 24 C 3.973770 7.607264 11.057435 5.101437 6.625298 25 C 6.977976 4.984506 6.169853 4.057924 2.082963 26 C 4.699760 8.691284 12.360060 6.455473 7.725954 27 C 4.959934 8.027132 10.980377 4.830883 6.755512 28 C 6.070186 9.959405 13.450742 7.374953 8.764894 29 C 6.275318 9.383530 12.189725 5.998201 7.919704 30 C 6.752023 10.275497 13.378072 7.182887 8.855936 31 C 8.175698 11.662249 14.628995 8.408523 10.105341 32 H 2.792024 2.403776 6.047031 3.294182 4.037726 33 H 3.250947 3.868825 7.398660 2.520906 2.072707 34 H 3.180751 2.292150 6.432469 3.337899 2.055080 35 H 4.378744 4.994743 6.932778 2.495472 5.172107 36 H 4.823056 3.999358 5.441052 3.070636 5.113313 37 H 3.908726 4.695667 7.048289 3.821490 5.900650 38 H 5.136587 4.527648 6.318006 0.971577 2.520430 39 H 6.388168 4.477818 4.487767 2.325219 3.903605 40 H 6.927741 2.574645 2.601780 5.816453 4.980483 41 H 8.293888 5.180879 2.587313 4.749074 5.422145 42 H 5.646028 2.965564 5.842169 4.860495 2.124512 43 H 2.444681 6.784654 11.051936 6.066726 6.573460 44 H 7.932874 5.979225 6.582499 4.657569 3.120407 45 H 4.431693 8.663923 12.603862 6.943647 7.931518 46 H 4.881835 7.407772 10.055017 3.920836 6.127444 47 H 6.771007 10.814735 14.443661 8.405954 9.653433 48 H 7.094598 9.859468 12.301024 6.166398 8.256615 6 7 8 9 10 6 N 0.000000 7 N 5.182981 0.000000 8 N 7.004642 2.252489 0.000000 9 N 7.585279 10.849481 12.931902 0.000000 10 C 3.196123 2.957062 4.400711 10.313233 0.000000 11 C 2.477243 4.453865 5.823872 10.000091 1.553948 12 C 3.552283 2.418759 3.593668 10.376125 1.543390 13 C 4.629811 3.287489 4.147069 11.734606 1.526368 14 C 2.979511 5.374467 6.881604 10.003666 2.537977 15 C 1.293751 4.920789 6.448199 8.841261 2.524753 16 C 5.497824 4.074257 4.237524 12.850907 2.558710 17 C 5.430624 3.615944 4.528874 12.091659 2.539366 18 C 1.375108 6.043190 7.790764 6.845652 4.381681 19 C 6.820586 4.963931 4.700941 14.136311 3.846561 20 C 6.765707 4.583544 4.966734 13.437982 3.828483 21 C 6.058525 2.197211 1.319333 12.410330 3.519461 22 C 2.308199 6.444265 7.888283 7.757176 4.737675 23 C 7.342036 5.152964 5.027496 14.377995 4.311168 24 C 2.445796 6.799561 8.708856 5.379374 5.489841 25 C 6.488011 1.320565 1.351531 11.993146 4.057529 26 C 3.731519 7.950538 9.767534 4.820271 6.767906 27 C 2.814649 6.664849 8.758742 4.822746 5.556587 28 C 4.861064 8.834283 10.739956 3.501492 7.865022 29 C 4.195752 7.693051 9.828186 3.503691 6.846277 30 C 5.051553 8.723282 10.772294 2.586546 7.903934 31 C 6.444537 9.869292 11.942956 1.159134 9.221497 32 H 3.318408 4.921463 5.907277 10.901196 2.133795 33 H 2.983570 2.711932 4.198177 9.398746 2.148315 34 H 3.947989 3.294561 3.911829 10.978518 2.193776 35 H 2.718305 5.308202 7.079365 9.188240 2.805299 36 H 4.009942 5.448557 6.768660 10.944005 2.747713 37 H 3.225488 6.382629 7.832354 10.058942 3.485065 38 H 3.771851 2.024617 4.126155 9.658156 1.926767 39 H 5.186272 3.568077 4.906307 11.371171 2.703085 40 H 7.562346 5.763762 5.177796 14.987335 4.705402 41 H 7.497674 5.195376 5.611222 13.830278 4.698547 42 H 6.360659 3.221402 2.146714 12.972813 3.912041 43 H 3.347148 7.273257 8.611689 7.729908 5.745995 44 H 7.220628 2.096426 2.142849 12.235872 4.891904 45 H 4.092251 8.317213 9.970141 5.620737 7.052069 46 H 2.429822 5.952104 8.106508 5.641595 4.783867 47 H 5.825495 9.764322 11.602629 3.480166 8.838632 48 H 4.822834 7.866842 10.067142 3.484238 7.180148 11 12 13 14 15 11 C 0.000000 12 C 2.538437 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169650 3.064036 1.389536 3.858311 4.479685 17 C 3.531868 3.652837 1.392085 3.569159 4.867825 18 C 3.658556 4.376069 5.854062 4.257387 2.213509 19 C 4.438242 4.369296 2.442853 4.869314 5.811209 20 C 4.705959 4.807708 2.431211 4.633202 6.121449 21 C 4.792484 2.524273 3.430201 5.995446 5.367904 22 C 3.902427 4.461887 6.132114 4.768141 2.429738 23 C 5.048238 5.069987 2.784825 5.167897 6.493154 24 C 4.915215 5.508031 6.981455 5.285545 3.572002 25 C 5.581858 3.462034 4.001974 6.490040 6.151601 26 C 6.145259 6.625468 8.270999 6.570151 4.715962 27 C 5.181855 5.786506 6.988418 5.293018 4.101435 28 C 7.329148 7.760179 9.367129 7.627585 5.958358 29 C 6.539212 7.054975 8.251911 6.554689 5.483142 30 C 7.503370 7.952779 9.363875 7.625716 6.284006 31 C 8.874730 9.279114 10.659596 8.923512 7.692763 32 H 1.090909 2.809892 2.624655 2.155847 2.109982 33 H 2.844652 1.088702 3.443174 4.157843 2.616017 34 H 2.714712 1.085759 2.893530 4.194760 3.000035 35 H 2.150168 4.148583 3.528803 1.086877 2.711537 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215682 2.421210 2.687101 3.747317 3.731806 39 H 3.705781 3.898968 2.123131 3.542350 4.879643 40 H 5.157656 5.039499 3.415598 5.665201 6.461239 41 H 5.579978 5.722163 3.413908 5.319239 6.970771 42 H 4.941479 2.860345 3.750626 6.231068 5.504982 43 H 4.934606 5.319158 7.125328 5.813642 3.485945 44 H 6.436953 4.441598 4.785247 7.210734 7.007642 45 H 6.334618 6.780246 8.538504 6.894166 4.845171 46 H 4.521983 5.207451 6.144289 4.512532 3.688530 47 H 8.268989 8.651646 10.348438 8.608244 6.854201 48 H 6.997461 7.504556 8.500715 6.866514 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608847 6.740132 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748247 1.387872 8.077299 2.420073 0.000000 21 C 3.401693 4.188857 6.810066 4.132174 4.811289 22 C 6.622009 7.215994 1.368383 7.974846 8.487408 23 C 2.358232 2.380572 8.589990 1.383475 1.382255 24 C 7.873365 7.707095 1.466545 9.218329 9.076051 25 C 4.522076 4.152403 7.324286 5.119999 4.785251 26 C 9.082691 9.060446 2.503789 10.443884 10.427439 27 C 8.062421 7.476672 2.472040 9.353513 8.844218 28 C 10.269837 10.044235 3.769025 11.621618 11.421969 29 C 9.376100 8.636371 3.748344 10.648603 9.991155 30 C 10.406888 9.859892 4.259134 11.720167 11.229651 31 C 11.747948 11.072200 5.686526 13.045293 12.430064 32 H 2.760756 3.816049 4.307099 3.974600 4.780508 33 H 4.116628 4.454890 3.600480 5.440117 5.705875 34 H 2.947709 4.203571 4.619991 4.235618 5.206032 35 H 4.577523 3.790581 4.033220 5.596530 4.954529 36 H 3.410567 2.925403 5.315527 4.185849 3.783056 37 H 4.577642 4.560713 4.306411 5.530256 5.511778 38 H 3.955561 2.861765 4.878223 5.004398 4.169980 39 H 3.341415 1.079707 6.513500 3.859449 2.144349 40 H 2.146760 3.858597 8.627490 1.078833 3.401773 41 H 3.827694 2.159742 8.836263 3.390063 1.079579 42 H 3.337425 4.694688 7.037921 4.003397 5.209318 43 H 7.533537 8.247666 2.209210 8.877613 9.507129 44 H 5.391189 4.668304 8.064565 5.860730 5.183911 45 H 9.207931 9.454713 2.733980 10.574567 10.798428 46 H 7.297893 6.518234 2.654314 8.542063 7.872307 47 H 11.200142 11.071683 4.642962 12.561961 12.449136 48 H 9.711823 8.716054 4.613207 10.926780 10.033975 21 22 23 24 25 21 C 0.000000 22 C 6.779119 0.000000 23 C 4.763954 8.793901 0.000000 24 C 7.855548 2.533940 9.729628 0.000000 25 C 2.084464 7.646404 5.213784 8.081984 0.000000 26 C 8.894198 3.025435 11.029767 1.398347 9.194422 27 C 8.061253 3.762840 9.671635 1.398261 7.945266 28 C 9.963830 4.404583 12.121819 2.416876 10.058848 29 C 9.225504 4.943086 10.895400 2.416971 8.926972 30 C 10.118767 5.206623 12.066158 2.792830 9.941382 31 C 11.367605 6.610791 13.329277 4.220242 11.045719 32 H 4.770650 4.224788 4.817991 5.677295 5.910543 33 H 3.242820 3.771067 6.090846 4.616612 3.878308 34 H 2.644690 4.384656 5.191434 5.897520 4.125515 35 H 6.310047 4.835072 5.723790 4.810863 6.487515 36 H 5.977601 5.788432 4.313073 6.336928 6.423134 37 H 6.866259 4.695702 5.916855 5.335835 7.509456 38 H 3.744246 5.583459 5.056327 5.568211 3.225012 39 H 4.676987 7.180484 3.364923 7.309976 4.235169 40 H 4.579942 8.490239 2.155678 9.945879 5.813367 41 H 5.646041 9.351303 2.135780 9.736806 5.299495 42 H 1.077185 6.804327 4.890026 8.198319 3.140979 43 H 7.494816 1.076210 9.760310 2.939979 8.429564 44 H 3.124941 8.495852 5.741666 8.693318 1.076915 45 H 9.011505 2.729683 11.279783 2.155525 9.532028 46 H 7.459798 4.019050 8.763154 2.137852 7.238921 47 H 10.810612 5.065867 13.112112 3.397103 10.964000 48 H 9.577501 5.880649 11.040660 3.397268 9.060317 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683075 4.930761 6.780140 6.161221 6.991063 34 H 6.904071 6.389463 8.132976 7.699829 8.489107 35 H 6.154060 4.566871 7.078229 5.745416 6.907989 36 H 7.641022 6.261828 8.679109 7.487952 8.616837 37 H 6.509832 5.479176 7.585256 6.717536 7.680371 38 H 6.877188 5.237854 7.731407 6.311342 7.489356 39 H 8.691699 6.901268 9.567390 7.968581 9.250510 40 H 11.114508 10.187364 12.340971 11.509875 12.527404 41 H 11.112883 9.373144 12.032937 10.440318 11.731618 42 H 9.171258 8.561749 10.321335 9.782275 10.604307 43 H 2.918828 4.306075 4.251704 5.305726 5.288018 44 H 9.808537 8.415061 10.570405 9.286655 10.334927 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389364 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142088 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306370 3.327116 0.000000 34 H 9.856651 2.570091 1.773805 0.000000 35 H 8.143564 3.051623 4.220261 4.676699 0.000000 36 H 9.884992 2.508027 4.710709 4.521317 1.771463 37 H 8.978675 2.481900 4.887172 4.824648 1.768657 38 H 8.657663 4.021543 2.529922 3.476778 3.440749 39 H 10.394489 4.259544 4.486744 4.652164 3.443399 40 H 13.879104 4.514127 6.118357 4.702430 6.482711 41 H 12.867557 5.747760 6.554956 6.208624 5.499044 42 H 11.900062 4.686914 3.637236 2.543456 6.701509 43 H 6.622183 5.159573 4.588965 5.145647 5.893022 44 H 11.350267 6.844943 4.764522 5.173378 7.097578 45 H 4.571779 6.839145 5.868012 6.892938 6.635756 46 H 4.588671 5.532926 4.465329 5.913514 3.687819 47 H 2.665194 8.940579 7.656436 8.957680 8.102566 48 H 2.666931 8.006111 6.663926 8.250425 5.947661 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784949 0.000000 39 H 3.028814 4.587622 2.402024 0.000000 40 H 5.014963 6.205171 5.974239 4.938198 0.000000 41 H 4.424298 6.190694 4.727880 2.497203 4.284116 42 H 6.213481 6.991131 4.555032 5.339289 4.215617 43 H 6.831299 5.669605 6.558448 8.232416 9.326652 44 H 7.099119 8.263959 3.743654 4.595566 6.582413 45 H 7.974325 6.750546 7.385419 9.197526 11.157818 46 H 5.407419 4.835914 4.356340 5.888384 9.426269 47 H 9.672774 8.510426 8.749159 10.620542 13.244716 48 H 7.710294 7.103018 6.418219 7.943926 11.844260 41 42 43 44 45 41 H 0.000000 42 H 6.129852 0.000000 43 H 10.389997 7.450799 0.000000 44 H 5.499784 4.153195 9.282442 0.000000 45 H 11.556354 9.167870 2.261212 10.224069 0.000000 46 H 8.355372 8.021434 4.768564 7.681324 4.279780 47 H 13.081442 11.122991 4.704114 11.483408 2.451530 48 H 10.377514 10.221726 6.322810 9.308750 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3701427028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3303097461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3110 589. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000231 -0.000003449 -0.000002353 2 9 0.000000173 -0.000003746 -0.000001563 3 9 0.000000426 -0.000000422 -0.000001601 4 8 0.000000286 0.000001443 0.000000274 5 7 -0.000001166 -0.000001844 0.000002912 6 7 0.000000458 0.000000288 -0.000001312 7 7 -0.000000992 -0.000000352 0.000003759 8 7 -0.000001195 -0.000002903 0.000004859 9 7 -0.000000271 0.000005643 0.000001890 10 6 0.000000020 -0.000000488 -0.000000184 11 6 0.000000387 -0.000000449 -0.000002041 12 6 -0.000000320 -0.000001995 0.000001474 13 6 0.000000100 -0.000000349 -0.000000871 14 6 0.000000925 0.000000870 -0.000003627 15 6 0.000000473 -0.000001122 -0.000001398 16 6 -0.000000043 -0.000002239 -0.000000767 17 6 0.000000253 0.000001285 -0.000000390 18 6 -0.000000160 -0.000000701 -0.000001176 19 6 0.000000607 -0.000002109 -0.000001299 20 6 0.000000092 0.000001260 -0.000000706 21 6 -0.000000900 -0.000003517 0.000003730 22 6 0.000000389 -0.000002521 -0.000001165 23 6 0.000000312 -0.000000317 -0.000001751 24 6 0.000000354 0.000000771 -0.000000285 25 6 -0.000001460 -0.000000209 0.000005177 26 6 0.000000254 0.000000084 -0.000000204 27 6 0.000000106 0.000002826 -0.000000348 28 6 -0.000000146 0.000001263 0.000000667 29 6 -0.000000145 0.000003884 0.000000700 30 6 -0.000000050 0.000003377 0.000000519 31 6 -0.000000124 0.000004565 0.000001433 32 1 0.000000670 -0.000002065 -0.000002804 33 1 -0.000000457 -0.000001721 0.000001791 34 1 -0.000000391 -0.000003485 0.000000420 35 1 0.000000809 0.000002327 -0.000002786 36 1 0.000001049 0.000001373 -0.000003649 37 1 0.000001229 0.000000803 -0.000004806 38 1 -0.000000581 0.000001526 0.000001845 39 1 0.000000094 0.000002690 0.000000071 40 1 0.000000307 -0.000003515 -0.000001973 41 1 0.000000256 0.000002684 -0.000000624 42 1 -0.000000888 -0.000004415 0.000002613 43 1 0.000000240 -0.000003465 -0.000001288 44 1 -0.000001513 0.000000351 0.000006076 45 1 0.000000125 -0.000001376 -0.000000735 46 1 0.000000232 0.000003162 0.000000066 47 1 -0.000000001 0.000000846 0.000000394 48 1 -0.000000052 0.000005454 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000108 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 DE= 3.50D-11 DEPred=-2.53D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00140 0.00280 0.00339 0.00383 0.00582 Eigenvalues --- 0.00825 0.00922 0.01111 0.01425 0.01601 Eigenvalues --- 0.01765 0.01848 0.01922 0.02104 0.02119 Eigenvalues --- 0.02179 0.02185 0.02196 0.02221 0.02226 Eigenvalues --- 0.02236 0.02241 0.02255 0.02265 0.02286 Eigenvalues --- 0.02293 0.02316 0.02319 0.02330 0.02394 Eigenvalues --- 0.02442 0.02525 0.02623 0.03127 0.04004 Eigenvalues --- 0.04913 0.05112 0.05344 0.05589 0.05681 Eigenvalues --- 0.05766 0.05860 0.06022 0.06293 0.06788 Eigenvalues --- 0.07834 0.08229 0.08483 0.09299 0.12926 Eigenvalues --- 0.15244 0.15292 0.15874 0.15980 0.15996 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16011 Eigenvalues --- 0.16012 0.16064 0.16230 0.16745 0.17147 Eigenvalues --- 0.17999 0.19211 0.19884 0.22078 0.22089 Eigenvalues --- 0.22330 0.23004 0.23266 0.24001 0.24090 Eigenvalues --- 0.24507 0.24826 0.24875 0.25017 0.25025 Eigenvalues --- 0.25179 0.25555 0.25888 0.25957 0.27406 Eigenvalues --- 0.28351 0.28457 0.29614 0.30363 0.32166 Eigenvalues --- 0.32724 0.33550 0.34154 0.34907 0.34969 Eigenvalues --- 0.35005 0.35101 0.35248 0.35431 0.35858 Eigenvalues --- 0.35932 0.35944 0.35987 0.36040 0.36111 Eigenvalues --- 0.36164 0.36168 0.36437 0.36510 0.36595 Eigenvalues --- 0.37107 0.41412 0.42118 0.42910 0.43284 Eigenvalues --- 0.43807 0.43932 0.45138 0.46121 0.46635 Eigenvalues --- 0.46944 0.47266 0.47856 0.48087 0.48420 Eigenvalues --- 0.48930 0.49210 0.49605 0.51077 0.52878 Eigenvalues --- 0.53680 0.54249 0.55744 0.57042 0.60589 Eigenvalues --- 0.63583 0.66077 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.39883847D-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: 0.43774 0.56226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00653 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.797689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591621 2.605004 2 9 0 -3.552942 -0.920449 1.743598 3 9 0 -6.929926 -0.948422 -1.487224 4 8 0 -0.781896 0.294401 -1.226496 5 7 0 -2.161047 1.985836 0.795421 6 7 0 1.557122 -1.052899 0.243444 7 7 0 -1.950186 2.721881 -0.316295 8 7 0 -3.767404 3.465820 0.787326 9 7 0 8.635607 0.817421 -1.739845 10 6 0 -1.499674 -0.194226 -0.122511 11 6 0 -0.867840 -1.558425 0.270554 12 6 0 -1.360716 0.809225 1.041891 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773112 -2.485095 -0.938205 15 6 0 0.485778 -1.379695 0.890914 16 6 0 -3.928624 -0.755495 0.453837 17 6 0 -3.409842 -0.237394 -1.795166 18 6 0 2.648440 -0.944554 1.073026 19 6 0 -5.262026 -0.945819 0.152885 20 6 0 -4.739061 -0.419192 -2.150574 21 6 0 -3.254282 2.433120 1.428322 22 6 0 2.387833 -1.199255 2.391997 23 6 0 -5.642918 -0.770317 -1.165495 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938418 3.596713 -0.272053 26 6 0 5.117093 -0.566035 1.250327 27 6 0 4.007922 -0.215456 -0.858608 28 6 0 6.324078 -0.208085 0.682059 29 6 0 5.210722 0.143303 -1.437226 30 6 0 6.377863 0.149764 -0.668841 31 6 0 7.623592 0.518336 -1.260298 32 1 0 -1.528124 -1.995594 1.020881 33 1 0 -0.314382 1.100776 1.115761 34 1 0 -1.681942 0.381183 1.986596 35 1 0 -0.089571 -2.061817 -1.669580 36 1 0 -1.750885 -2.614205 -1.399427 37 1 0 -0.400408 -3.461574 -0.634105 38 1 0 -1.004129 1.236111 -1.314567 39 1 0 -2.679876 0.031749 -2.543818 40 1 0 -5.973355 -1.216756 0.917401 41 1 0 -5.075839 -0.292638 -3.168443 42 1 0 -3.625293 1.984719 2.334751 43 1 0 3.061754 -1.176708 3.230777 44 1 0 -3.056492 4.353966 -1.028605 45 1 0 5.093241 -0.849787 2.293113 46 1 0 3.098783 -0.222781 -1.441258 47 1 0 7.227967 -0.206486 1.273745 48 1 0 5.254331 0.419949 -2.480725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945826 3.359003 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833566 7 N 5.861035 4.480910 6.296032 2.843594 1.349866 8 N 7.011088 4.494420 5.887330 4.798607 2.184217 9 N 9.332587 12.795127 15.667413 9.445975 11.151703 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549699 2.879239 6.364106 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167450 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279619 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237578 9.914636 4.311615 5.638742 19 C 6.511297 2.334948 2.339200 4.848958 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787859 3.381571 5.783216 4.211278 1.340071 22 C 1.711849 5.982554 10.096134 5.037031 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607273 11.057439 5.101442 6.625318 25 C 6.977961 4.984500 6.169848 4.057932 2.082963 26 C 4.699758 8.691285 12.360060 6.455469 7.725950 27 C 4.959936 8.027151 10.980388 4.830906 6.755566 28 C 6.070184 9.959410 13.450744 7.374954 8.764900 29 C 6.275319 9.383550 12.189738 5.998226 7.919761 30 C 6.752023 10.275510 13.378080 7.182900 8.855970 31 C 8.175698 11.662264 14.629004 8.408538 10.105379 32 H 2.792024 2.403777 6.047035 3.294182 4.037723 33 H 3.250927 3.868823 7.398659 2.520908 2.072708 34 H 3.180738 2.292146 6.432466 3.337899 2.055079 35 H 4.378749 4.994741 6.932775 2.495476 5.172111 36 H 4.823059 3.999353 5.441049 3.070640 5.113313 37 H 3.908736 4.695663 7.048288 3.821493 5.900650 38 H 5.136581 4.527645 6.317995 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903608 40 H 6.927742 2.574646 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749076 5.422147 42 H 5.646006 2.965586 5.842209 4.860510 2.124513 43 H 2.444682 6.784656 11.051937 6.066719 6.573453 44 H 7.932860 5.979217 6.582487 4.657576 3.120407 45 H 4.431690 8.663916 12.603858 6.943634 7.931490 46 H 4.881839 7.407799 10.055033 3.920876 6.127522 47 H 6.771005 10.814735 14.443661 8.405950 9.653426 48 H 7.094600 9.859494 12.301041 6.166433 8.256692 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585280 10.849537 12.931948 0.000000 10 C 3.196129 2.957058 4.400720 10.313249 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552295 2.418760 3.593668 10.376155 1.543390 13 C 4.629816 3.287478 4.147085 11.734620 1.526369 14 C 2.979508 5.374465 6.881616 10.003660 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074243 4.237535 12.850921 2.558710 17 C 5.430627 3.615932 4.528897 12.091672 2.539367 18 C 1.375108 6.043205 7.790769 6.845653 4.381683 19 C 6.820590 4.963913 4.700954 14.136323 3.846561 20 C 6.765710 4.583530 4.966759 13.437993 3.828483 21 C 6.058537 2.197211 1.319333 12.410367 3.519471 22 C 2.308199 6.444266 7.888272 7.757176 4.737672 23 C 7.342039 5.152946 5.027516 14.378006 4.311168 24 C 2.445796 6.799588 8.708873 5.379374 5.489848 25 C 6.488028 1.320565 1.351530 11.993203 4.057532 26 C 3.731520 7.950543 9.767523 4.820271 6.767904 27 C 2.814649 6.664916 8.758801 4.822746 5.556609 28 C 4.861066 8.834300 10.739956 3.501492 7.865024 29 C 4.195753 7.693124 9.828250 3.503690 6.846299 30 C 5.051554 8.723329 10.772330 2.586546 7.903948 31 C 6.444538 9.869345 11.942998 1.159134 9.221511 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983585 2.711940 4.198173 9.398781 2.148315 34 H 3.948000 3.294560 3.911826 10.978546 2.193775 35 H 2.718303 5.308205 7.079380 9.188235 2.805301 36 H 4.009939 5.448551 6.768674 10.944000 2.747712 37 H 3.225482 6.382627 7.832363 10.058927 3.485065 38 H 3.771866 2.024619 4.126166 9.658192 1.926766 39 H 5.186274 3.568069 4.906331 11.371183 2.703085 40 H 7.562351 5.763745 5.177804 14.987347 4.705402 41 H 7.497676 5.195362 5.611249 13.830288 4.698548 42 H 6.360669 3.221403 2.146714 12.972840 3.912057 43 H 3.347148 7.273256 8.611673 7.729907 5.745992 44 H 7.220646 2.096426 2.142850 12.235938 4.891906 45 H 4.092253 8.317192 9.970100 5.620737 7.052058 46 H 2.429822 5.952198 8.106595 5.641594 4.783901 47 H 5.825497 9.764325 11.602612 3.480167 8.838630 48 H 4.822834 7.866938 10.067234 3.484238 7.180179 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858310 4.479688 17 C 3.531868 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869312 5.811211 20 C 4.705960 4.807708 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367905 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508046 6.981461 5.285543 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145261 6.625466 8.270999 6.570158 4.715963 27 C 5.181856 5.786549 6.988436 5.293003 4.101436 28 C 7.329150 7.760184 9.367132 7.627590 5.958359 29 C 6.539213 7.055018 8.251930 6.554675 5.483143 30 C 7.503372 7.952804 9.363887 7.625712 6.284007 31 C 8.874732 9.279142 10.659609 8.923507 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714709 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747318 3.731810 39 H 3.705781 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039497 3.415598 5.665199 6.461242 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750656 6.231084 5.504984 43 H 4.934606 5.319153 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334620 6.780224 8.538496 6.894182 4.845172 46 H 4.521985 5.207513 6.144316 4.512505 3.688532 47 H 8.268992 8.651641 10.348437 8.608254 6.854202 48 H 6.997463 7.504613 8.500740 6.866492 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188880 6.810070 4.132191 4.811315 22 C 6.622010 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076055 25 C 4.522072 4.152408 7.324298 5.119992 4.785254 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062438 7.476687 2.472041 9.353528 8.844230 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376118 8.636387 3.748345 10.648619 9.991169 30 C 10.406900 9.859902 4.259135 11.720177 11.229659 31 C 11.747961 11.072212 5.686526 13.045305 12.430074 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116627 4.454892 3.600489 5.440115 5.705876 34 H 2.947705 4.203570 4.620000 4.235614 5.206031 35 H 4.577522 3.790579 4.033221 5.596528 4.954527 36 H 3.410563 2.925402 5.315527 4.185845 3.783054 37 H 4.577640 4.560712 4.306409 5.530254 5.511776 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337457 4.694723 7.037920 4.003434 5.209358 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391181 4.668304 8.064579 5.860718 5.183907 45 H 9.207925 9.454706 2.733980 10.574562 10.798423 46 H 7.297918 6.518256 2.654315 8.542084 7.872325 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711847 8.716076 4.613208 10.926801 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855561 2.533940 9.729633 0.000000 25 C 2.084465 7.646399 5.213781 8.082009 0.000000 26 C 8.894185 3.025432 11.029768 1.398347 9.194421 27 C 8.061303 3.762843 9.671648 1.398261 7.945334 28 C 9.963827 4.404580 12.121821 2.416876 10.058859 29 C 9.225558 4.943087 10.895414 2.416971 8.927047 30 C 10.118795 5.206623 12.066167 2.792830 9.941428 31 C 11.367639 6.610790 13.329287 4.220242 11.045773 32 H 4.770654 4.224788 4.817995 5.677295 5.910542 33 H 3.242814 3.771059 6.090846 4.616631 3.878311 34 H 2.644687 4.384655 5.191431 5.897535 4.125513 35 H 6.310060 4.835075 5.723788 4.810862 6.487525 36 H 5.977613 5.788434 4.313070 6.336926 6.423139 37 H 6.866267 4.695708 5.916853 5.335829 7.509461 38 H 3.744257 5.583461 5.056317 5.568230 3.225020 39 H 4.677009 7.180481 3.364922 7.309979 4.235178 40 H 4.579955 8.490242 2.155678 9.945886 5.813358 41 H 5.646067 9.351302 2.135780 9.736808 5.299500 42 H 1.077184 6.804311 4.890067 8.198327 3.140979 43 H 7.494798 1.076210 9.760311 2.939979 8.429557 44 H 3.124942 8.495850 5.741656 8.693346 1.076915 45 H 9.011464 2.729678 11.279779 2.155525 9.531999 46 H 7.459874 4.019054 8.763172 2.137852 7.239017 47 H 10.810594 5.065863 13.112112 3.397103 10.963995 48 H 9.577578 5.880651 11.040679 3.397269 9.060420 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111397 8.060215 7.485267 8.364350 33 H 5.683071 4.930813 6.780145 6.161272 6.991093 34 H 6.904071 6.389501 8.132983 7.699868 8.489131 35 H 6.154069 4.566856 7.078235 5.745402 6.907986 36 H 7.641029 6.261816 8.679114 7.487940 8.616834 37 H 6.509843 5.479148 7.585261 6.717509 7.680360 38 H 6.877192 5.237901 7.731419 6.311391 7.489387 39 H 8.691697 6.901281 9.567391 7.968596 9.250519 40 H 11.114509 10.187379 12.340975 11.509892 12.527415 41 H 11.112882 9.373154 12.032939 10.440330 11.731625 42 H 9.171240 8.561792 10.321325 9.782320 10.604327 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808539 8.415133 10.570420 9.286737 10.334980 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306403 3.327112 0.000000 34 H 9.856677 2.570084 1.773806 0.000000 35 H 8.143560 3.051623 4.220267 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521311 1.771463 37 H 8.978662 2.481899 4.887174 4.824643 1.768657 38 H 8.657697 4.021543 2.529933 3.476781 3.440753 39 H 10.394500 4.259545 4.486746 4.652163 3.443398 40 H 13.879116 4.514130 6.118355 4.702426 6.482709 41 H 12.867566 5.747763 6.554958 6.208623 5.499042 42 H 11.900087 4.686924 3.637227 2.543453 6.701526 43 H 6.622182 5.159572 4.588956 5.145644 5.893026 44 H 11.350328 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839147 5.867985 6.892920 6.635774 46 H 4.588670 5.532925 4.465405 5.913568 3.687789 47 H 2.665194 8.940580 7.656430 8.957677 8.102578 48 H 2.666931 8.006110 6.663993 8.250475 5.947638 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028815 4.587622 2.402014 0.000000 40 H 5.014958 6.205168 5.974231 4.938198 0.000000 41 H 4.424298 6.190693 4.727870 2.497203 4.284116 42 H 6.213501 6.991144 4.555045 5.339320 4.215651 43 H 6.831301 5.669611 6.558449 8.232412 9.326655 44 H 7.099122 8.263963 3.743660 4.595571 6.582399 45 H 7.974339 6.750572 7.385408 9.197519 11.157814 46 H 5.407397 4.835868 4.356410 5.888406 9.426290 47 H 9.672783 8.510440 8.749163 10.620540 13.244716 48 H 7.710275 7.102978 6.418284 7.943948 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129892 0.000000 43 H 10.389995 7.450777 0.000000 44 H 5.499782 4.153195 9.282436 0.000000 45 H 11.556349 9.167824 2.261202 10.224041 0.000000 46 H 8.355387 8.021502 4.768569 7.681426 4.279781 47 H 13.081441 11.122965 4.704108 11.483407 2.451530 48 H 10.377531 10.221792 6.322813 9.308863 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691231068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292901717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000369 -0.000003461 -0.000002053 2 9 0.000000180 -0.000003796 -0.000001408 3 9 0.000000423 -0.000000414 -0.000001656 4 8 -0.000000060 0.000001460 0.000000523 5 7 -0.000000640 -0.000002017 0.000002793 6 7 0.000000379 0.000000235 -0.000001238 7 7 -0.000001033 -0.000000253 0.000003965 8 7 -0.000001328 -0.000002429 0.000004700 9 7 -0.000000201 0.000005667 0.000001883 10 6 0.000000057 -0.000000377 -0.000000231 11 6 0.000000511 -0.000000698 -0.000002129 12 6 -0.000000423 -0.000001964 0.000001204 13 6 0.000000141 -0.000000406 -0.000000555 14 6 0.000000935 0.000001053 -0.000003431 15 6 0.000000369 -0.000001109 -0.000001798 16 6 0.000000151 -0.000002102 -0.000001183 17 6 0.000000157 0.000001315 -0.000000434 18 6 0.000000260 -0.000000553 -0.000000998 19 6 0.000000331 -0.000002137 -0.000001565 20 6 0.000000218 0.000001329 -0.000000757 21 6 -0.000001075 -0.000003188 0.000003398 22 6 0.000000263 -0.000002543 -0.000001454 23 6 0.000000318 -0.000000407 -0.000001279 24 6 0.000000098 0.000000737 -0.000000411 25 6 -0.000001451 -0.000000679 0.000005204 26 6 0.000000072 0.000000079 -0.000000353 27 6 0.000000104 0.000002697 0.000000153 28 6 0.000000018 0.000001351 0.000000229 29 6 0.000000018 0.000003970 0.000000722 30 6 -0.000000049 0.000003284 0.000000824 31 6 -0.000000206 0.000004566 0.000001422 32 1 0.000000619 -0.000002016 -0.000002798 33 1 -0.000000514 -0.000001711 0.000001706 34 1 -0.000000315 -0.000003469 0.000000608 35 1 0.000000834 0.000002358 -0.000002807 36 1 0.000001002 0.000001357 -0.000003700 37 1 0.000001270 0.000000756 -0.000004818 38 1 -0.000000407 0.000001506 0.000001866 39 1 0.000000133 0.000002655 0.000000009 40 1 0.000000350 -0.000003498 -0.000001987 41 1 0.000000279 0.000002668 -0.000000604 42 1 -0.000000943 -0.000004703 0.000002807 43 1 0.000000169 -0.000003499 -0.000001330 44 1 -0.000001554 0.000000314 0.000006204 45 1 0.000000123 -0.000001426 -0.000000712 46 1 0.000000136 0.000003201 0.000000037 47 1 -0.000000061 0.000000819 0.000000326 48 1 -0.000000030 0.000005479 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001974 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 0.000000024 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= -2.77D-11 DEPred=-3.80D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00158 0.00266 0.00357 0.00390 0.00576 Eigenvalues --- 0.00836 0.00925 0.01134 0.01428 0.01594 Eigenvalues --- 0.01759 0.01849 0.01923 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02196 0.02222 0.02226 Eigenvalues --- 0.02234 0.02241 0.02255 0.02266 0.02285 Eigenvalues --- 0.02291 0.02316 0.02319 0.02330 0.02397 Eigenvalues --- 0.02454 0.02524 0.02608 0.03095 0.03986 Eigenvalues --- 0.04911 0.05141 0.05405 0.05587 0.05681 Eigenvalues --- 0.05763 0.05870 0.06044 0.06309 0.06808 Eigenvalues --- 0.07812 0.08232 0.08513 0.09304 0.12915 Eigenvalues --- 0.15219 0.15245 0.15847 0.15977 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16012 0.16063 0.16235 0.16760 0.17127 Eigenvalues --- 0.17860 0.19201 0.20003 0.21859 0.22090 Eigenvalues --- 0.22312 0.22995 0.23245 0.23991 0.24053 Eigenvalues --- 0.24520 0.24818 0.24837 0.25002 0.25039 Eigenvalues --- 0.25164 0.25569 0.25770 0.25948 0.27400 Eigenvalues --- 0.28371 0.28528 0.29656 0.30296 0.32223 Eigenvalues --- 0.32781 0.33569 0.34157 0.34878 0.34968 Eigenvalues --- 0.34997 0.35085 0.35237 0.35408 0.35860 Eigenvalues --- 0.35928 0.35939 0.35982 0.36039 0.36087 Eigenvalues --- 0.36135 0.36174 0.36425 0.36507 0.36624 Eigenvalues --- 0.37122 0.41385 0.42132 0.42909 0.43103 Eigenvalues --- 0.43697 0.44098 0.45082 0.46124 0.46495 Eigenvalues --- 0.46976 0.47274 0.47808 0.48069 0.48421 Eigenvalues --- 0.48982 0.49096 0.49607 0.51043 0.52849 Eigenvalues --- 0.53690 0.54349 0.55727 0.57003 0.60724 Eigenvalues --- 0.63703 0.66113 1.28952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.16419499D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78610 0.21390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 0.00000 2.05179 R24 2.62584 0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 0.00000 1.86665 A3 2.09235 0.00000 -0.00000 0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 -0.00000 0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 0.00000 2.14005 A28 2.10964 0.00000 -0.00000 0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 -0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 -0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 -0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 -0.00000 -0.00000 0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 0.00000 -0.00000 0.00000 2.16018 A42 2.12901 -0.00000 -0.00000 0.00000 -0.00000 2.12901 A43 2.05676 0.00000 -0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A45 1.99950 0.00000 -0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 -0.00000 0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 0.00000 2.21102 A48 2.04463 0.00000 -0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 -0.00000 0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 0.00000 -0.00000 2.12334 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 0.00000 1.92739 A55 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 -0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 -0.00000 0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 -0.00000 0.00000 2.06791 A61 2.08431 -0.00000 -0.00000 0.00000 -0.00000 2.08431 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 0.00000 2.12625 A64 2.08163 -0.00000 -0.00000 0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 -0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 -0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 -0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 -0.00000 0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 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0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.542974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591626 2.605005 2 9 0 -3.552941 -0.920446 1.743600 3 9 0 -6.929927 -0.948420 -1.487222 4 8 0 -0.781895 0.294397 -1.226497 5 7 0 -2.161043 1.985836 0.795418 6 7 0 1.557121 -1.052900 0.243445 7 7 0 -1.950179 2.721881 -0.316298 8 7 0 -3.767401 3.465820 0.787317 9 7 0 8.635602 0.817431 -1.739844 10 6 0 -1.499673 -0.194227 -0.122510 11 6 0 -0.867841 -1.558427 0.270556 12 6 0 -1.360714 0.809225 1.041890 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485099 -0.938201 15 6 0 0.485777 -1.379697 0.890915 16 6 0 -3.928623 -0.755493 0.453838 17 6 0 -3.409841 -0.237397 -1.795165 18 6 0 2.648440 -0.944556 1.073027 19 6 0 -5.262026 -0.945816 0.152887 20 6 0 -4.739061 -0.419194 -2.150573 21 6 0 -3.254280 2.433121 1.428315 22 6 0 2.387833 -1.199259 2.391998 23 6 0 -5.642918 -0.770316 -1.165493 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938412 3.596713 -0.272059 26 6 0 5.117094 -0.566045 1.250324 27 6 0 4.007918 -0.215444 -0.858604 28 6 0 6.324078 -0.208093 0.682056 29 6 0 5.210717 0.143317 -1.437222 30 6 0 6.377860 0.149769 -0.668840 31 6 0 7.623588 0.518344 -1.260297 32 1 0 -1.528125 -1.995594 1.020884 33 1 0 -0.314380 1.100774 1.115759 34 1 0 -1.681941 0.381185 1.986595 35 1 0 -0.089572 -2.061823 -1.669577 36 1 0 -1.750887 -2.614208 -1.399424 37 1 0 -0.400411 -3.461578 -0.634100 38 1 0 -1.004127 1.236107 -1.314569 39 1 0 -2.679875 0.031744 -2.543818 40 1 0 -5.973355 -1.216752 0.917403 41 1 0 -5.075839 -0.292641 -3.168442 42 1 0 -3.625294 1.984720 2.334743 43 1 0 3.061754 -1.176712 3.230777 44 1 0 -3.056484 4.353966 -1.028612 45 1 0 5.093245 -0.849808 2.293108 46 1 0 3.098777 -0.222761 -1.441251 47 1 0 7.227968 -0.206502 1.273740 48 1 0 5.254324 0.419973 -2.480719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945829 3.359003 6.046698 2.975089 0.000000 6 N 2.557870 5.327358 8.662338 3.073587 4.833563 7 N 5.861038 4.480912 6.296035 2.843594 1.349866 8 N 7.011092 4.494419 5.887327 4.798605 2.184217 9 N 9.332587 12.795124 15.667410 9.445970 11.151694 10 C 3.792999 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549702 2.879239 6.364107 2.397010 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824994 14 C 3.953188 4.167450 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982116 4.282708 16 C 5.203667 1.353452 3.579491 3.718560 3.279619 17 C 6.194920 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237578 9.914636 4.311614 5.638740 19 C 6.511298 2.334947 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594476 21 C 5.787863 3.381569 5.783213 4.211277 1.340071 22 C 1.711849 5.982555 10.096134 5.037032 5.778077 23 C 7.454660 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607272 11.057438 5.101440 6.625313 25 C 6.977965 4.984501 6.169850 4.057931 2.082963 26 C 4.699758 8.691285 12.360060 6.455469 7.725951 27 C 4.959936 8.027147 10.980385 4.830900 6.755554 28 C 6.070184 9.959409 13.450743 7.374953 8.764899 29 C 6.275319 9.383546 12.189734 5.998219 7.919748 30 C 6.752023 10.275507 13.378078 7.182896 8.855962 31 C 8.175698 11.662261 14.629001 8.408534 10.105370 32 H 2.792024 2.403777 6.047035 3.294182 4.037723 33 H 3.250930 3.868823 7.398659 2.520908 2.072708 34 H 3.180742 2.292146 6.432465 3.337899 2.055079 35 H 4.378747 4.994742 6.932776 2.495477 5.172111 36 H 4.823058 3.999354 5.441049 3.070640 5.113313 37 H 3.908733 4.695664 7.048288 3.821493 5.900650 38 H 5.136583 4.527645 6.317996 0.971577 2.520435 39 H 6.388164 4.477818 4.487767 2.325220 3.903608 40 H 6.927743 2.574646 2.601779 5.816453 4.980479 41 H 8.293887 5.180879 2.587313 4.749076 5.422147 42 H 5.646011 2.965582 5.842202 4.860508 2.124513 43 H 2.444682 6.784657 11.051938 6.066720 6.573454 44 H 7.932863 5.979218 6.582490 4.657575 3.120407 45 H 4.431691 8.663918 12.603859 6.943637 7.931497 46 H 4.881838 7.407793 10.055028 3.920866 6.127504 47 H 6.771005 10.814735 14.443661 8.405950 9.653428 48 H 7.094600 9.859488 12.301036 6.166424 8.256674 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585279 10.849524 12.931937 0.000000 10 C 3.196128 2.957059 4.400719 10.313245 0.000000 11 C 2.477244 4.453862 5.823877 10.000092 1.553948 12 C 3.552293 2.418760 3.593668 10.376148 1.543390 13 C 4.629815 3.287480 4.147082 11.734617 1.526369 14 C 2.979509 5.374466 6.881614 10.003662 2.537978 15 C 1.293751 4.920791 6.448201 8.841262 2.524754 16 C 5.497828 4.074246 4.237533 12.850918 2.558710 17 C 5.430626 3.615935 4.528894 12.091668 2.539367 18 C 1.375108 6.043202 7.790768 6.845652 4.381683 19 C 6.820589 4.963916 4.700951 14.136320 3.846561 20 C 6.765709 4.583533 4.966755 13.437989 3.828483 21 C 6.058534 2.197211 1.319333 12.410358 3.519469 22 C 2.308199 6.444265 7.888274 7.757175 4.737673 23 C 7.342038 5.152950 5.027513 14.378003 4.311168 24 C 2.445796 6.799582 8.708868 5.379374 5.489846 25 C 6.488024 1.320565 1.351530 11.993190 4.057532 26 C 3.731520 7.950542 9.767526 4.820271 6.767904 27 C 2.814649 6.664900 8.758787 4.822746 5.556603 28 C 4.861065 8.834296 10.739956 3.501492 7.865024 29 C 4.195753 7.693107 9.828235 3.503690 6.846294 30 C 5.051554 8.723318 10.772321 2.586546 7.903944 31 C 6.444538 9.869333 11.942988 1.159134 9.221508 32 H 3.318408 4.921459 5.907280 10.901196 2.133795 33 H 2.983582 2.711939 4.198174 9.398773 2.148315 34 H 3.947998 3.294560 3.911827 10.978540 2.193775 35 H 2.718304 5.308205 7.079378 9.188237 2.805301 36 H 4.009940 5.448553 6.768671 10.944002 2.747712 37 H 3.225484 6.382628 7.832362 10.058932 3.485065 38 H 3.771863 2.024619 4.126164 9.658184 1.926766 39 H 5.186273 3.568072 4.906327 11.371179 2.703085 40 H 7.562350 5.763748 5.177802 14.987344 4.705402 41 H 7.497675 5.195365 5.611245 13.830284 4.698548 42 H 6.360667 3.221403 2.146714 12.972833 3.912055 43 H 3.347148 7.273256 8.611676 7.729907 5.745993 44 H 7.220642 2.096426 2.142850 12.235922 4.891906 45 H 4.092253 8.317198 9.970109 5.620737 7.052061 46 H 2.429822 5.952176 8.106574 5.641594 4.783893 47 H 5.825496 9.764325 11.602616 3.480167 8.838631 48 H 4.822834 7.866916 10.067212 3.484238 7.180171 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858310 4.479688 17 C 3.531868 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869312 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792489 2.524273 3.430217 5.995454 5.367905 22 C 3.902427 4.461884 6.132114 4.768144 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508043 6.981459 5.285544 3.572003 25 C 5.581860 3.462035 4.001976 6.490046 6.151604 26 C 6.145260 6.625467 8.270999 6.570157 4.715963 27 C 5.181856 5.786539 6.988432 5.293008 4.101436 28 C 7.329150 7.760183 9.367131 7.627589 5.958358 29 C 6.539213 7.055008 8.251925 6.554679 5.483143 30 C 7.503372 7.952799 9.363884 7.625713 6.284007 31 C 8.874731 9.279136 10.659605 8.923509 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714709 1.085759 2.893527 4.194756 3.000037 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705781 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039497 3.415598 5.665200 6.461242 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941488 2.860346 3.750651 6.231082 5.504984 43 H 4.934606 5.319154 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785246 7.210739 7.007645 45 H 6.334619 6.780230 8.538498 6.894178 4.845171 46 H 4.521985 5.207499 6.144309 4.512512 3.688532 47 H 8.268991 8.651643 10.348437 8.608252 6.854202 48 H 6.997463 7.504600 8.500734 6.866498 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188877 6.810069 4.132188 4.811311 22 C 6.622010 7.215993 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707098 1.466545 9.218334 9.076054 25 C 4.522073 4.152409 7.324295 5.119994 4.785254 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062434 7.476683 2.472041 9.353524 8.844226 28 C 10.269840 10.044236 3.769025 11.621620 11.421970 29 C 9.376114 8.636382 3.748344 10.648615 9.991165 30 C 10.406897 9.859899 4.259134 11.720174 11.229657 31 C 11.747958 11.072208 5.686526 13.045302 12.430071 32 H 2.760758 3.816052 4.307098 3.974603 4.780511 33 H 4.116627 4.454892 3.600487 5.440115 5.705877 34 H 2.947705 4.203570 4.619999 4.235614 5.206030 35 H 4.577522 3.790580 4.033221 5.596528 4.954527 36 H 3.410563 2.925402 5.315527 4.185845 3.783054 37 H 4.577640 4.560712 4.306410 5.530254 5.511776 38 H 3.955555 2.861757 4.878232 5.004390 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337451 4.694717 7.037920 4.003428 5.209352 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391183 4.668305 8.064575 5.860721 5.183909 45 H 9.207927 9.454708 2.733980 10.574563 10.798424 46 H 7.297912 6.518250 2.654315 8.542079 7.872320 47 H 11.200142 11.071682 4.642962 12.561961 12.449135 48 H 9.711841 8.716070 4.613208 10.926796 10.033989 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855558 2.533940 9.729631 0.000000 25 C 2.084465 7.646400 5.213782 8.082003 0.000000 26 C 8.894188 3.025433 11.029767 1.398347 9.194421 27 C 8.061291 3.762842 9.671644 1.398261 7.945318 28 C 9.963827 4.404581 12.121821 2.416876 10.058857 29 C 9.225545 4.943087 10.895410 2.416971 8.927029 30 C 10.118789 5.206623 12.066165 2.792830 9.941417 31 C 11.367631 6.610790 13.329284 4.220241 11.045760 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242815 3.771060 6.090846 4.616627 3.878311 34 H 2.644687 4.384657 5.191431 5.897533 4.125514 35 H 6.310058 4.835074 5.723788 4.810862 6.487524 36 H 5.977611 5.788434 4.313070 6.336927 6.423139 37 H 6.866265 4.695707 5.916853 5.335831 7.509460 38 H 3.744255 5.583461 5.056317 5.568227 3.225019 39 H 4.677006 7.180482 3.364923 7.309978 4.235178 40 H 4.579953 8.490242 2.155678 9.945885 5.813359 41 H 5.646063 9.351302 2.135780 9.736807 5.299500 42 H 1.077185 6.804315 4.890060 8.198325 3.140979 43 H 7.494802 1.076210 9.760311 2.939979 8.429558 44 H 3.124942 8.495850 5.741658 8.693340 1.076915 45 H 9.011474 2.729679 11.279780 2.155525 9.532006 46 H 7.459856 4.019053 8.763167 2.137852 7.238995 47 H 10.810598 5.065864 13.112112 3.397103 10.963997 48 H 9.577560 5.880651 11.040674 3.397268 9.060396 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683072 4.930801 6.780144 6.161261 6.991086 34 H 6.904072 6.389493 8.132983 7.699860 8.489127 35 H 6.154067 4.566860 7.078234 5.745406 6.907987 36 H 7.641027 6.261820 8.679113 7.487944 8.616835 37 H 6.509841 5.479156 7.585261 6.717517 7.680364 38 H 6.877192 5.237891 7.731417 6.311380 7.489381 39 H 8.691697 6.901277 9.567390 7.968591 9.250516 40 H 11.114510 10.187376 12.340974 11.509888 12.527412 41 H 11.112881 9.373151 12.032938 10.440327 11.731622 42 H 9.171244 8.561782 10.321328 9.782309 10.604322 43 H 2.918824 4.306077 4.251700 5.305727 5.288017 44 H 9.808539 8.415116 10.570416 9.286718 10.334967 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306396 3.327112 0.000000 34 H 9.856672 2.570084 1.773806 0.000000 35 H 8.143562 3.051623 4.220267 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521311 1.771463 37 H 8.978667 2.481899 4.887173 4.824643 1.768657 38 H 8.657690 4.021543 2.529932 3.476781 3.440753 39 H 10.394496 4.259545 4.486746 4.652163 3.443398 40 H 13.879114 4.514130 6.118355 4.702426 6.482709 41 H 12.867562 5.747763 6.554958 6.208623 5.499042 42 H 11.900081 4.686922 3.637229 2.543453 6.701524 43 H 6.622182 5.159573 4.588957 5.145646 5.893025 44 H 11.350313 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839146 5.867992 6.892926 6.635769 46 H 4.588670 5.532926 4.465388 5.913556 3.687797 47 H 2.665194 8.940579 7.656432 8.957679 8.102575 48 H 2.666931 8.006110 6.663978 8.250465 5.947645 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028815 4.587622 2.402015 0.000000 40 H 5.014959 6.205168 5.974232 4.938198 0.000000 41 H 4.424298 6.190693 4.727871 2.497203 4.284116 42 H 6.213497 6.991142 4.555043 5.339315 4.215645 43 H 6.831301 5.669610 6.558449 8.232413 9.326656 44 H 7.099122 8.263963 3.743659 4.595571 6.582401 45 H 7.974336 6.750566 7.385412 9.197520 11.157815 46 H 5.407403 4.835881 4.356394 5.888399 9.426285 47 H 9.672781 8.510437 8.749163 10.620540 13.244717 48 H 7.710281 7.102989 6.418269 7.943942 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129886 0.000000 43 H 10.389996 7.450781 0.000000 44 H 5.499784 4.153195 9.282437 0.000000 45 H 11.556350 9.167835 2.261204 10.224048 0.000000 46 H 8.355383 8.021486 4.768568 7.681402 4.279781 47 H 13.081440 11.122971 4.704109 11.483407 2.451530 48 H 10.377526 10.221777 6.322812 9.308836 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693147463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294818081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3326 2921. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000358 -0.000003424 -0.000002077 2 9 0.000000176 -0.000003799 -0.000001402 3 9 0.000000409 -0.000000417 -0.000001655 4 8 -0.000000074 0.000001455 0.000000532 5 7 -0.000000831 -0.000001927 0.000002874 6 7 0.000000302 0.000000218 -0.000001251 7 7 -0.000000973 -0.000000282 0.000003890 8 7 -0.000001299 -0.000002501 0.000004865 9 7 -0.000000195 0.000005652 0.000001879 10 6 0.000000055 -0.000000392 -0.000000228 11 6 0.000000514 -0.000000706 -0.000002122 12 6 -0.000000405 -0.000001985 0.000001223 13 6 0.000000133 -0.000000391 -0.000000617 14 6 0.000000930 0.000001050 -0.000003445 15 6 0.000000411 -0.000001110 -0.000001793 16 6 0.000000206 -0.000002097 -0.000001171 17 6 0.000000164 0.000001316 -0.000000408 18 6 0.000000220 -0.000000550 -0.000001020 19 6 0.000000305 -0.000002149 -0.000001543 20 6 0.000000254 0.000001337 -0.000000750 21 6 -0.000001046 -0.000003232 0.000003411 22 6 0.000000243 -0.000002573 -0.000001377 23 6 0.000000316 -0.000000403 -0.000001332 24 6 0.000000139 0.000000746 -0.000000416 25 6 -0.000001426 -0.000000686 0.000005129 26 6 0.000000145 0.000000107 -0.000000306 27 6 0.000000129 0.000002704 0.000000059 28 6 0.000000014 0.000001389 0.000000149 29 6 0.000000118 0.000003951 0.000000765 30 6 0.000000003 0.000003304 0.000000760 31 6 -0.000000358 0.000004536 0.000001502 32 1 0.000000625 -0.000002016 -0.000002805 33 1 -0.000000519 -0.000001703 0.000001706 34 1 -0.000000308 -0.000003460 0.000000586 35 1 0.000000828 0.000002354 -0.000002802 36 1 0.000001012 0.000001357 -0.000003697 37 1 0.000001270 0.000000761 -0.000004821 38 1 -0.000000403 0.000001515 0.000001856 39 1 0.000000115 0.000002652 0.000000028 40 1 0.000000344 -0.000003505 -0.000001979 41 1 0.000000278 0.000002668 -0.000000596 42 1 -0.000000914 -0.000004661 0.000002745 43 1 0.000000187 -0.000003499 -0.000001317 44 1 -0.000001557 0.000000343 0.000006175 45 1 0.000000108 -0.000001402 -0.000000707 46 1 0.000000127 0.000003178 0.000000042 47 1 -0.000000084 0.000000836 0.000000337 48 1 -0.000000043 0.000005442 0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001973 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 0.000000028 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 DE= -3.05D-11 DEPred=-2.54D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00151 0.00274 0.00338 0.00382 0.00579 Eigenvalues --- 0.00830 0.00922 0.01118 0.01426 0.01596 Eigenvalues --- 0.01763 0.01848 0.01922 0.02105 0.02119 Eigenvalues --- 0.02179 0.02185 0.02197 0.02222 0.02226 Eigenvalues --- 0.02235 0.02242 0.02255 0.02265 0.02286 Eigenvalues --- 0.02292 0.02316 0.02319 0.02330 0.02398 Eigenvalues --- 0.02447 0.02525 0.02618 0.03126 0.04000 Eigenvalues --- 0.04912 0.05117 0.05401 0.05588 0.05681 Eigenvalues --- 0.05765 0.05858 0.06039 0.06308 0.06789 Eigenvalues --- 0.07843 0.08226 0.08504 0.09305 0.12937 Eigenvalues --- 0.15251 0.15292 0.15836 0.15980 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16012 0.16063 0.16234 0.16757 0.17159 Eigenvalues --- 0.17970 0.19159 0.19915 0.22031 0.22094 Eigenvalues --- 0.22341 0.23005 0.23269 0.24007 0.24060 Eigenvalues --- 0.24503 0.24835 0.24860 0.25008 0.25027 Eigenvalues --- 0.25166 0.25567 0.25831 0.25965 0.27433 Eigenvalues --- 0.28381 0.28459 0.29614 0.30317 0.32151 Eigenvalues --- 0.32696 0.33550 0.34158 0.34903 0.34969 Eigenvalues --- 0.35000 0.35103 0.35243 0.35416 0.35864 Eigenvalues --- 0.35925 0.35940 0.35979 0.36041 0.36101 Eigenvalues --- 0.36143 0.36172 0.36411 0.36509 0.36585 Eigenvalues --- 0.37139 0.41498 0.42151 0.42910 0.43279 Eigenvalues --- 0.43795 0.44079 0.45084 0.46138 0.46515 Eigenvalues --- 0.47026 0.47269 0.47850 0.48078 0.48438 Eigenvalues --- 0.48940 0.49136 0.49594 0.51110 0.52889 Eigenvalues --- 0.53681 0.54323 0.55785 0.57086 0.60649 Eigenvalues --- 0.63641 0.66107 1.28946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.42218697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50632381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 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R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.242067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591601 2.604999 2 9 0 -3.552944 -0.920473 1.743589 3 9 0 -6.929923 -0.948425 -1.487239 4 8 0 -0.781898 0.294421 -1.226488 5 7 0 -2.161063 1.985832 0.795441 6 7 0 1.557127 -1.052894 0.243438 7 7 0 -1.950204 2.721888 -0.316269 8 7 0 -3.767424 3.465812 0.787357 9 7 0 8.635624 0.817375 -1.739853 10 6 0 -1.499676 -0.194218 -0.122508 11 6 0 -0.867837 -1.558418 0.270547 12 6 0 -1.360727 0.809223 1.041903 13 6 0 -2.968095 -0.399478 -0.485021 14 6 0 -0.773106 -2.485080 -0.938217 15 6 0 0.485781 -1.379686 0.890907 16 6 0 -3.928624 -0.755506 0.453829 17 6 0 -3.409841 -0.237377 -1.795167 18 6 0 2.648443 -0.944545 1.073022 19 6 0 -5.262025 -0.945833 0.152873 20 6 0 -4.739059 -0.419177 -2.150580 21 6 0 -3.254299 2.433108 1.428345 22 6 0 2.387833 -1.199238 2.391994 23 6 0 -5.642916 -0.770317 -1.165506 24 6 0 3.942553 -0.573191 0.491529 25 6 0 -2.938439 3.596716 -0.272020 26 6 0 5.117088 -0.565979 1.250338 27 6 0 4.007942 -0.215520 -0.858630 28 6 0 6.324076 -0.208041 0.682069 29 6 0 5.210745 0.143226 -1.437249 30 6 0 6.377875 0.149741 -0.668848 31 6 0 7.623607 0.518300 -1.260306 32 1 0 -1.528118 -1.995594 1.020872 33 1 0 -0.314395 1.100778 1.115779 34 1 0 -1.681954 0.381171 1.986602 35 1 0 -0.089567 -2.061795 -1.669590 36 1 0 -1.750879 -2.614190 -1.399440 37 1 0 -0.400398 -3.461559 -0.634124 38 1 0 -1.004135 1.236130 -1.314552 39 1 0 -2.679875 0.031778 -2.543815 40 1 0 -5.973354 -1.216782 0.917384 41 1 0 -5.075836 -0.292612 -3.168448 42 1 0 -3.625309 1.984699 2.334771 43 1 0 3.061753 -1.176690 3.230774 44 1 0 -3.056515 4.353975 -1.028567 45 1 0 5.093226 -0.849675 2.293139 46 1 0 3.098811 -0.222885 -1.441292 47 1 0 7.227956 -0.206398 1.273769 48 1 0 5.254364 0.419820 -2.480761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945809 3.359007 6.046695 2.975091 0.000000 6 N 2.557870 5.327364 8.662342 3.073593 4.833580 7 N 5.861019 4.480913 6.296028 2.843595 1.349866 8 N 7.011071 4.494427 5.887331 4.798610 2.184217 9 N 9.332587 12.795142 15.667422 9.445991 11.151747 10 C 3.792989 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341198 2.383591 3.809154 12 C 3.549684 2.879241 6.364105 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953196 4.167442 6.369390 2.794423 4.992099 15 C 1.745062 4.153220 7.799630 2.982114 4.282710 16 C 5.203662 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237583 9.914638 4.311614 5.638751 19 C 6.511296 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594472 21 C 5.787843 3.381579 5.783217 4.211281 1.340071 22 C 1.711849 5.982555 10.096135 5.037024 5.778071 23 C 7.454658 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607281 11.057443 5.101447 6.625337 25 C 6.977944 4.984506 6.169847 4.057935 2.082963 26 C 4.699757 8.691284 12.360060 6.455462 7.725940 27 C 4.959938 8.027172 10.980400 4.830934 6.755629 28 C 6.070183 9.959412 13.450745 7.374952 8.764902 29 C 6.275321 9.383572 12.189751 5.998254 7.919826 30 C 6.752023 10.275523 13.378087 7.182913 8.856005 31 C 8.175698 11.662278 14.629012 8.408553 10.105419 32 H 2.792025 2.403772 6.047039 3.294182 4.037721 33 H 3.250907 3.868824 7.398658 2.520909 2.072708 34 H 3.180726 2.292146 6.432462 3.337900 2.055078 35 H 4.378754 4.994736 6.932772 2.495479 5.172114 36 H 4.823064 3.999343 5.441046 3.070644 5.113312 37 H 3.908747 4.695655 7.048287 3.821495 5.900650 38 H 5.136568 4.527647 6.317995 0.971577 2.520437 39 H 6.388159 4.477819 4.487767 2.325221 3.903604 40 H 6.927741 2.574646 2.601779 5.816454 4.980480 41 H 8.293884 5.180879 2.587313 4.749076 5.422142 42 H 5.645992 2.965596 5.842213 4.860514 2.124513 43 H 2.444681 6.784657 11.051938 6.066712 6.573446 44 H 7.932843 5.979222 6.582485 4.657579 3.120407 45 H 4.431688 8.663906 12.603853 6.943616 7.931450 46 H 4.881842 7.407829 10.055050 3.920924 6.127616 47 H 6.771003 10.814732 14.443659 8.405941 9.653411 48 H 7.094602 9.859523 12.301058 6.166473 8.256782 6 7 8 9 10 6 N 0.000000 7 N 5.183012 0.000000 8 N 7.004669 2.252489 0.000000 9 N 7.585280 10.849586 12.932000 0.000000 10 C 3.196135 2.957058 4.400722 10.313265 0.000000 11 C 2.477244 4.453862 5.823880 10.000094 1.553948 12 C 3.552309 2.418760 3.593668 10.376187 1.543390 13 C 4.629820 3.287476 4.147088 11.734634 1.526369 14 C 2.979504 5.374466 6.881618 10.003651 2.537978 15 C 1.293751 4.920793 6.448203 8.841263 2.524754 16 C 5.497833 4.074244 4.237540 12.850935 2.558710 17 C 5.430630 3.615927 4.528897 12.091683 2.539367 18 C 1.375108 6.043212 7.790777 6.845653 4.381686 19 C 6.820593 4.963912 4.700958 14.136335 3.846561 20 C 6.765713 4.583524 4.966758 13.438003 3.828483 21 C 6.058551 2.197211 1.319333 12.410413 3.519473 22 C 2.308199 6.444259 7.888266 7.757176 4.737669 23 C 7.342042 5.152943 5.027517 14.378016 4.311168 24 C 2.445797 6.799608 8.708892 5.379374 5.489856 25 C 6.488042 1.320565 1.351530 11.993257 4.057534 26 C 3.731523 7.950531 9.767510 4.820270 6.767901 27 C 2.814648 6.664985 8.758870 4.822745 5.556634 28 C 4.861068 8.834300 10.739956 3.501491 7.865025 29 C 4.195752 7.693197 9.828325 3.503690 6.846324 30 C 5.051555 8.723368 10.772370 2.586546 7.903961 31 C 6.444538 9.869390 11.943046 1.159134 9.221526 32 H 3.318407 4.921457 5.907281 10.901195 2.133795 33 H 2.983602 2.711942 4.198173 9.398819 2.148316 34 H 3.948014 3.294560 3.911825 10.978578 2.193774 35 H 2.718300 5.308208 7.079383 9.188227 2.805301 36 H 4.009936 5.448552 6.768675 10.943992 2.747712 37 H 3.225474 6.382628 7.832365 10.058908 3.485065 38 H 3.771873 2.024621 4.126169 9.658219 1.926766 39 H 5.186277 3.568062 4.906328 11.371194 2.703085 40 H 7.562354 5.763745 5.177810 14.987360 4.705402 41 H 7.497678 5.195354 5.611246 13.830297 4.698548 42 H 6.360683 3.221403 2.146713 12.972883 3.912061 43 H 3.347149 7.273248 8.611665 7.729908 5.745988 44 H 7.220659 2.096426 2.142850 12.235996 4.891907 45 H 4.092258 8.317149 9.970051 5.620735 7.052044 46 H 2.429819 5.952303 8.106698 5.641594 4.783941 47 H 5.825499 9.764307 11.602590 3.480166 8.838625 48 H 4.822833 7.867042 10.067340 3.484238 7.180213 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526037 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480401 0.000000 16 C 3.169649 3.064034 1.389536 3.858305 4.479688 17 C 3.531870 3.652836 1.392085 3.569160 4.867827 18 C 3.658556 4.376085 5.854067 4.257385 2.213509 19 C 4.438242 4.369293 2.442852 4.869307 5.811212 20 C 4.705963 4.807706 2.431211 4.633202 6.121452 21 C 4.792492 2.524273 3.430222 5.995457 5.367908 22 C 3.902427 4.461879 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167893 6.493157 24 C 4.915217 5.508063 6.981467 5.285539 3.572004 25 C 5.581862 3.462035 4.001977 6.490049 6.151606 26 C 6.145263 6.625459 8.270996 6.570168 4.715964 27 C 5.181856 5.786599 6.988456 5.292981 4.101437 28 C 7.329153 7.760187 9.367133 7.627596 5.958360 29 C 6.539214 7.055068 8.251950 6.554654 5.483143 30 C 7.503373 7.952832 9.363898 7.625704 6.284008 31 C 8.874733 9.279173 10.659621 8.923498 7.692765 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616018 34 H 2.714708 1.085759 2.893526 4.194755 3.000040 35 H 2.150169 4.148589 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728595 38 H 3.215683 2.421216 2.687094 3.747320 3.731808 39 H 3.705784 3.898967 2.123131 3.542356 4.879644 40 H 5.157656 5.039497 3.415598 5.665193 6.461243 41 H 5.579982 5.722161 3.413909 5.319241 6.970773 42 H 4.941493 2.860347 3.750661 6.231087 5.504987 43 H 4.934606 5.319148 7.125325 5.813649 3.485945 44 H 6.436955 4.441599 4.785245 7.210741 7.007646 45 H 6.334624 6.780195 8.538486 6.894205 4.845175 46 H 4.521984 5.207589 6.144346 4.512466 3.688532 47 H 8.268994 8.651631 10.348433 8.608267 6.854204 48 H 6.997462 7.504680 8.500769 6.866461 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740134 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401713 4.188880 6.810078 4.132195 4.811314 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358233 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707104 1.466546 9.218340 9.076059 25 C 4.522075 4.152405 7.324305 5.119994 4.785250 26 C 9.082690 9.060442 2.503789 10.443884 10.427437 27 C 8.062457 7.476703 2.472042 9.353543 8.844243 28 C 10.269842 10.044237 3.769026 11.621622 11.421971 29 C 9.376138 8.636404 3.748345 10.648636 9.991183 30 C 10.406911 9.859911 4.259135 11.720186 11.229667 31 C 11.747973 11.072222 5.686526 13.045315 12.430083 32 H 2.760758 3.816056 4.307098 3.974604 4.780517 33 H 4.116627 4.454891 3.600498 5.440115 5.705876 34 H 2.947703 4.203567 4.620011 4.235612 5.206027 35 H 4.577517 3.790580 4.033220 5.596523 4.954526 36 H 3.410555 2.925405 5.315526 4.185837 3.783056 37 H 4.577635 4.560715 4.306407 5.530249 5.511779 38 H 3.955556 2.861754 4.878236 5.004390 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390064 1.079580 42 H 3.337465 4.694725 7.037929 4.003441 5.209360 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391184 4.668300 8.064585 5.860720 5.183902 45 H 9.207915 9.454698 2.733980 10.574554 10.798416 46 H 7.297946 6.518281 2.654317 8.542107 7.872346 47 H 11.200138 11.071678 4.642962 12.561958 12.449132 48 H 9.711874 8.716100 4.613208 10.926824 10.034015 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763978 8.793902 0.000000 24 C 7.855580 2.533940 9.729637 0.000000 25 C 2.084465 7.646393 5.213780 8.082029 0.000000 26 C 8.894174 3.025430 11.029766 1.398348 9.194407 27 C 8.061366 3.762845 9.671661 1.398261 7.945405 28 C 9.963828 4.404579 12.121822 2.416876 10.058859 29 C 9.225625 4.943090 10.895429 2.416971 8.927125 30 C 10.118832 5.206623 12.066175 2.792830 9.941470 31 C 11.367681 6.610790 13.329297 4.220241 11.045821 32 H 4.770653 4.224788 4.817999 5.677295 5.910542 33 H 3.242813 3.771052 6.090845 4.616651 3.878312 34 H 2.644686 4.384656 5.191428 5.897553 4.125513 35 H 6.310063 4.835078 5.723784 4.810859 6.487529 36 H 5.977613 5.788437 4.313067 6.336924 6.423141 37 H 6.866267 4.695713 5.916852 5.335821 7.509463 38 H 3.744259 5.583453 5.056316 5.568240 3.225023 39 H 4.677008 7.180479 3.364922 7.309983 4.235173 40 H 4.579961 8.490243 2.155678 9.945892 5.813361 41 H 5.646065 9.351301 2.135780 9.736811 5.299494 42 H 1.077184 6.804308 4.890071 8.198346 3.140979 43 H 7.494792 1.076210 9.760311 2.939980 8.429548 44 H 3.124942 8.495842 5.741654 8.693366 1.076915 45 H 9.011421 2.729673 11.279772 2.155525 9.531950 46 H 7.459968 4.019058 8.763192 2.137852 7.239126 47 H 10.810576 5.065860 13.112109 3.397103 10.963974 48 H 9.577672 5.880654 11.040699 3.397269 9.060532 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683062 4.930875 6.780148 6.161333 6.991126 34 H 6.904068 6.389547 8.132988 7.699914 8.489159 35 H 6.154080 4.566833 7.078242 5.745381 6.907979 36 H 7.641038 6.261798 8.679120 7.487922 8.616828 37 H 6.509857 5.479109 7.585268 6.717471 7.680344 38 H 6.877182 5.237945 7.731416 6.311436 7.489409 39 H 8.691694 6.901297 9.567391 7.968613 9.250527 40 H 11.114509 10.187395 12.340977 11.509908 12.527425 41 H 11.112880 9.373165 12.032939 10.440343 11.731631 42 H 9.171230 8.561851 10.321327 9.782382 10.604361 43 H 2.918818 4.306082 4.251697 5.305731 5.288018 44 H 9.808524 8.415207 10.570419 9.286820 10.335023 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306439 3.327109 0.000000 34 H 9.856707 2.570080 1.773806 0.000000 35 H 8.143552 3.051623 4.220273 4.676700 0.000000 36 H 9.884980 2.508026 4.710712 4.521308 1.771463 37 H 8.978644 2.481898 4.887175 4.824642 1.768657 38 H 8.657722 4.021543 2.529935 3.476782 3.440756 39 H 10.394510 4.259551 4.486745 4.652161 3.443402 40 H 13.879127 4.514131 6.118355 4.702424 6.482703 41 H 12.867573 5.747769 6.554957 6.208619 5.499042 42 H 11.900126 4.686926 3.637225 2.543452 6.701530 43 H 6.622182 5.159572 4.588948 5.145644 5.893029 44 H 11.350379 6.844941 4.764528 5.173377 7.097591 45 H 4.571778 6.839151 5.867948 6.892896 6.635797 46 H 4.588669 5.532922 4.465498 5.913633 3.687745 47 H 2.665194 8.940582 7.656417 8.957671 8.102592 48 H 2.666931 8.006106 6.664074 8.250536 5.947606 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784952 0.000000 39 H 3.028824 4.587629 2.402011 0.000000 40 H 5.014949 6.205162 5.974233 4.938198 0.000000 41 H 4.424302 6.190698 4.727868 2.497203 4.284116 42 H 6.213502 6.991146 4.555048 5.339321 4.215660 43 H 6.831304 5.669616 6.558440 8.232409 9.326657 44 H 7.099124 8.263965 3.743662 4.595565 6.582401 45 H 7.974360 6.750608 7.385379 9.197510 11.157807 46 H 5.407364 4.835804 4.356484 5.888432 9.426312 47 H 9.672795 8.510459 8.749149 10.620536 13.244714 48 H 7.710247 7.102923 6.418350 7.943973 11.844303 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389994 7.450771 0.000000 44 H 5.499775 4.153195 9.282427 0.000000 45 H 11.556343 9.167783 2.261190 10.223990 0.000000 46 H 8.355405 8.021587 4.768576 7.681538 4.279782 47 H 13.081438 11.122948 4.704103 11.483383 2.451528 48 H 10.377549 10.221878 6.322818 9.308983 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683727770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285398486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2329 2222. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000406 -0.000003550 -0.000002029 2 9 0.000000174 -0.000003805 -0.000001325 3 9 0.000000402 -0.000000420 -0.000001660 4 8 -0.000000138 0.000001528 0.000000597 5 7 -0.000000896 -0.000001868 0.000002769 6 7 0.000000339 0.000000167 -0.000001253 7 7 -0.000000845 -0.000000326 0.000003895 8 7 -0.000001468 -0.000002511 0.000004974 9 7 -0.000000252 0.000005656 0.000001888 10 6 -0.000000010 -0.000000379 -0.000000178 11 6 0.000000549 -0.000000780 -0.000002213 12 6 -0.000000439 -0.000001948 0.000001152 13 6 0.000000165 -0.000000372 -0.000000653 14 6 0.000000939 0.000001117 -0.000003384 15 6 0.000000452 -0.000001017 -0.000001809 16 6 0.000000275 -0.000002056 -0.000001266 17 6 0.000000161 0.000001304 -0.000000379 18 6 0.000000255 -0.000000571 -0.000001058 19 6 0.000000200 -0.000002163 -0.000001589 20 6 0.000000304 0.000001344 -0.000000742 21 6 -0.000000996 -0.000003089 0.000003390 22 6 0.000000192 -0.000002488 -0.000001402 23 6 0.000000331 -0.000000404 -0.000001279 24 6 0.000000133 0.000000739 -0.000000456 25 6 -0.000001299 -0.000000862 0.000005122 26 6 0.000000014 0.000000077 -0.000000343 27 6 0.000000048 0.000002653 0.000000258 28 6 -0.000000010 0.000001323 0.000000240 29 6 -0.000000022 0.000003992 0.000000708 30 6 -0.000000055 0.000003279 0.000000829 31 6 0.000000006 0.000004622 0.000001366 32 1 0.000000590 -0.000002022 -0.000002783 33 1 -0.000000527 -0.000001711 0.000001676 34 1 -0.000000282 -0.000003445 0.000000621 35 1 0.000000833 0.000002369 -0.000002799 36 1 0.000001002 0.000001360 -0.000003697 37 1 0.000001286 0.000000753 -0.000004822 38 1 -0.000000386 0.000001473 0.000001869 39 1 0.000000117 0.000002634 0.000000024 40 1 0.000000350 -0.000003497 -0.000001976 41 1 0.000000280 0.000002657 -0.000000574 42 1 -0.000000926 -0.000004706 0.000002709 43 1 0.000000160 -0.000003488 -0.000001342 44 1 -0.000001585 0.000000364 0.000006182 45 1 0.000000113 -0.000001436 -0.000000740 46 1 0.000000104 0.000003203 0.000000051 47 1 -0.000000029 0.000000822 0.000000316 48 1 -0.000000014 0.000005482 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001975 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 0.000000049 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= -2.00D-11 DEPred=-1.24D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00189 0.00261 0.00346 0.00389 0.00578 Eigenvalues --- 0.00831 0.00927 0.01125 0.01432 0.01595 Eigenvalues --- 0.01750 0.01849 0.01923 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02196 0.02222 0.02226 Eigenvalues --- 0.02235 0.02241 0.02255 0.02267 0.02286 Eigenvalues --- 0.02291 0.02316 0.02319 0.02330 0.02394 Eigenvalues --- 0.02445 0.02525 0.02615 0.03113 0.03995 Eigenvalues --- 0.04914 0.05138 0.05436 0.05586 0.05682 Eigenvalues --- 0.05763 0.05869 0.06050 0.06321 0.06798 Eigenvalues --- 0.07832 0.08229 0.08523 0.09305 0.12927 Eigenvalues --- 0.15132 0.15269 0.15805 0.15978 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16012 0.16063 0.16242 0.16761 0.17142 Eigenvalues --- 0.17910 0.19214 0.20023 0.21917 0.22091 Eigenvalues --- 0.22324 0.23001 0.23241 0.24009 0.24054 Eigenvalues --- 0.24514 0.24834 0.24849 0.25002 0.25036 Eigenvalues --- 0.25167 0.25576 0.25816 0.25952 0.27423 Eigenvalues --- 0.28373 0.28507 0.29644 0.30280 0.32176 Eigenvalues --- 0.32755 0.33545 0.34157 0.34883 0.34968 Eigenvalues --- 0.34995 0.35095 0.35238 0.35387 0.35859 Eigenvalues --- 0.35919 0.35941 0.35976 0.36039 0.36095 Eigenvalues --- 0.36143 0.36174 0.36416 0.36509 0.36600 Eigenvalues --- 0.37131 0.41487 0.42130 0.42912 0.43208 Eigenvalues --- 0.43783 0.44033 0.45020 0.46123 0.46409 Eigenvalues --- 0.46968 0.47268 0.47789 0.48074 0.48417 Eigenvalues --- 0.48958 0.49099 0.49570 0.51100 0.52910 Eigenvalues --- 0.53692 0.54364 0.55712 0.57036 0.60752 Eigenvalues --- 0.63638 0.66118 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.38358048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89359466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.01255 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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=-1.704541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591630 2.605004 2 9 0 -3.552940 -0.920446 1.743601 3 9 0 -6.929927 -0.948420 -1.487219 4 8 0 -0.781896 0.294398 -1.226496 5 7 0 -2.161042 1.985837 0.795418 6 7 0 1.557121 -1.052900 0.243445 7 7 0 -1.950174 2.721883 -0.316296 8 7 0 -3.767403 3.465817 0.787311 9 7 0 8.635601 0.817433 -1.739844 10 6 0 -1.499673 -0.194227 -0.122510 11 6 0 -0.867841 -1.558427 0.270555 12 6 0 -1.360713 0.809226 1.041890 13 6 0 -2.968094 -0.399482 -0.485016 14 6 0 -0.773113 -2.485097 -0.938203 15 6 0 0.485777 -1.379698 0.890915 16 6 0 -3.928623 -0.755493 0.453840 17 6 0 -3.409843 -0.237395 -1.795163 18 6 0 2.648440 -0.944558 1.073028 19 6 0 -5.262026 -0.945817 0.152890 20 6 0 -4.739062 -0.419192 -2.150570 21 6 0 -3.254284 2.433118 1.428310 22 6 0 2.387833 -1.199262 2.391998 23 6 0 -5.642919 -0.770316 -1.165490 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938409 3.596713 -0.272062 26 6 0 5.117094 -0.566043 1.250325 27 6 0 4.007918 -0.215447 -0.858604 28 6 0 6.324077 -0.208091 0.682057 29 6 0 5.210717 0.143315 -1.437222 30 6 0 6.377860 0.149769 -0.668840 31 6 0 7.623587 0.518344 -1.260297 32 1 0 -1.528125 -1.995595 1.020883 33 1 0 -0.314379 1.100775 1.115758 34 1 0 -1.681938 0.381186 1.986597 35 1 0 -0.089572 -2.061818 -1.669578 36 1 0 -1.750886 -2.614206 -1.399426 37 1 0 -0.400409 -3.461576 -0.634104 38 1 0 -1.004123 1.236110 -1.314565 39 1 0 -2.679877 0.031746 -2.543816 40 1 0 -5.973354 -1.216753 0.917406 41 1 0 -5.075841 -0.292639 -3.168439 42 1 0 -3.625301 1.984714 2.334735 43 1 0 3.061754 -1.176717 3.230777 44 1 0 -3.056479 4.353966 -1.028614 45 1 0 5.093244 -0.849804 2.293109 46 1 0 3.098777 -0.222766 -1.441251 47 1 0 7.227968 -0.206497 1.273741 48 1 0 5.254324 0.419969 -2.480720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945832 3.359005 6.046698 2.975087 0.000000 6 N 2.557870 5.327358 8.662338 3.073588 4.833563 7 N 5.861039 4.480916 6.296041 2.843593 1.349866 8 N 7.011096 4.494418 5.887320 4.798601 2.184217 9 N 9.332587 12.795123 15.667410 9.445970 11.151692 10 C 3.793000 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549705 2.879240 6.364107 2.397009 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824994 14 C 3.953188 4.167451 6.369392 2.794419 4.992097 15 C 1.745063 4.153219 7.799628 2.982117 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279620 17 C 6.194921 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237577 9.914635 4.311615 5.638741 19 C 6.511298 2.334948 2.339200 4.848958 4.315500 20 C 7.345608 4.101550 2.349470 4.125807 4.594475 21 C 5.787868 3.381567 5.783205 4.211273 1.340071 22 C 1.711849 5.982554 10.096133 5.037033 5.778078 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607271 11.057438 5.101441 6.625313 25 C 6.977967 4.984503 6.169851 4.057928 2.082963 26 C 4.699759 8.691284 12.360060 6.455470 7.725949 27 C 4.959936 8.027146 10.980386 4.830901 6.755554 28 C 6.070185 9.959408 13.450743 7.374953 8.764897 29 C 6.275319 9.383545 12.189735 5.998220 7.919747 30 C 6.752023 10.275506 13.378078 7.182897 8.855961 31 C 8.175698 11.662260 14.629001 8.408534 10.105368 32 H 2.792024 2.403777 6.047033 3.294182 4.037724 33 H 3.250935 3.868824 7.398660 2.520906 2.072707 34 H 3.180743 2.292148 6.432467 3.337899 2.055079 35 H 4.378747 4.994742 6.932775 2.495474 5.172109 36 H 4.823058 3.999355 5.441049 3.070639 5.113312 37 H 3.908733 4.695666 7.048288 3.821492 5.900650 38 H 5.136582 4.527647 6.318001 0.971577 2.520433 39 H 6.388164 4.477818 4.487767 2.325220 3.903606 40 H 6.927741 2.574645 2.601779 5.816453 4.980481 41 H 8.293886 5.180879 2.587313 4.749075 5.422146 42 H 5.646016 2.965574 5.842188 4.860502 2.124512 43 H 2.444681 6.784656 11.051937 6.066722 6.573456 44 H 7.932865 5.979221 6.582493 4.657572 3.120407 45 H 4.431691 8.663917 12.603859 6.943637 7.931495 46 H 4.881838 7.407793 10.055029 3.920868 6.127505 47 H 6.771006 10.814734 14.443661 8.405950 9.653425 48 H 7.094599 9.859488 12.301037 6.166425 8.256674 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585279 10.849519 12.931936 0.000000 10 C 3.196128 2.957060 4.400715 10.313244 0.000000 11 C 2.477243 4.453863 5.823875 10.000092 1.553948 12 C 3.552292 2.418759 3.593668 10.376146 1.543390 13 C 4.629815 3.287484 4.147077 11.734616 1.526368 14 C 2.979509 5.374466 6.881609 10.003661 2.537977 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497827 4.074250 4.237529 12.850917 2.558710 17 C 5.430626 3.615938 4.528885 12.091668 2.539366 18 C 1.375108 6.043200 7.790769 6.845652 4.381683 19 C 6.820589 4.963922 4.700947 14.136319 3.846561 20 C 6.765709 4.583537 4.966746 13.437989 3.828483 21 C 6.058534 2.197211 1.319333 12.410358 3.519466 22 C 2.308199 6.444265 7.888277 7.757176 4.737673 23 C 7.342038 5.152955 5.027505 14.378003 4.311168 24 C 2.445796 6.799579 8.708869 5.379374 5.489846 25 C 6.488023 1.320565 1.351530 11.993186 4.057530 26 C 3.731520 7.950537 9.767526 4.820271 6.767904 27 C 2.814649 6.664898 8.758788 4.822746 5.556604 28 C 4.861065 8.834291 10.739956 3.501492 7.865023 29 C 4.195752 7.693104 9.828235 3.503690 6.846294 30 C 5.051554 8.723314 10.772321 2.586546 7.903944 31 C 6.444537 9.869328 11.942988 1.159134 9.221507 32 H 3.318408 4.921461 5.907279 10.901196 2.133795 33 H 2.983582 2.711936 4.198175 9.398771 2.148315 34 H 3.947998 3.294560 3.911828 10.978538 2.193775 35 H 2.718303 5.308203 7.079371 9.188235 2.805299 36 H 4.009940 5.448554 6.768666 10.944001 2.747712 37 H 3.225482 6.382628 7.832359 10.058929 3.485065 38 H 3.771860 2.024618 4.126160 9.658179 1.926766 39 H 5.186273 3.568073 4.906318 11.371179 2.703085 40 H 7.562349 5.763754 5.177799 14.987344 4.705402 41 H 7.497675 5.195369 5.611235 13.830285 4.698547 42 H 6.360667 3.221403 2.146714 12.972835 3.912049 43 H 3.347148 7.273255 8.611681 7.729908 5.745993 44 H 7.220640 2.096426 2.142850 12.235917 4.891905 45 H 4.092253 8.317192 9.970110 5.620736 7.052060 46 H 2.429821 5.952175 8.106575 5.641595 4.783894 47 H 5.825496 9.764319 11.602615 3.480166 8.838630 48 H 4.822834 7.866913 10.067212 3.484238 7.180171 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858310 4.479687 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869312 5.811211 20 C 4.705960 4.807708 2.431211 4.633201 6.121450 21 C 4.792487 2.524273 3.430210 5.995451 5.367906 22 C 3.902427 4.461884 6.132113 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167895 6.493155 24 C 4.915215 5.508042 6.981459 5.285543 3.572003 25 C 5.581859 3.462034 4.001975 6.490043 6.151604 26 C 6.145260 6.625465 8.270998 6.570157 4.715963 27 C 5.181855 5.786539 6.988432 5.293005 4.101436 28 C 7.329150 7.760182 9.367131 7.627589 5.958359 29 C 6.539213 7.055007 8.251926 6.554677 5.483142 30 C 7.503371 7.952798 9.363884 7.625712 6.284007 31 C 8.874731 9.279134 10.659605 8.923507 7.692764 32 H 1.090909 2.809891 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616018 34 H 2.714710 1.085759 2.893529 4.194758 3.000037 35 H 2.150168 4.148585 3.528802 1.086877 2.711538 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421212 2.687098 3.747318 3.731808 39 H 3.705780 3.898968 2.123131 3.542349 4.879643 40 H 5.157656 5.039498 3.415598 5.665200 6.461240 41 H 5.579978 5.722163 3.413908 5.319238 6.970771 42 H 4.941485 2.860346 3.750641 6.231076 5.504984 43 H 4.934606 5.319155 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785246 7.210736 7.007644 45 H 6.334620 6.780228 8.538498 6.894179 4.845172 46 H 4.521984 5.207500 6.144310 4.512509 3.688531 47 H 8.268991 8.651641 10.348437 8.608252 6.854202 48 H 6.997461 7.504599 8.500734 6.866495 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401700 4.188868 6.810071 4.132182 4.811302 22 C 6.622009 7.215993 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707098 1.466545 9.218333 9.076054 25 C 4.522074 4.152406 7.324294 5.119996 4.785252 26 C 9.082691 9.060444 2.503789 10.443884 10.427438 27 C 8.062434 7.476683 2.472041 9.353524 8.844227 28 C 10.269839 10.044236 3.769026 11.621620 11.421970 29 C 9.376114 8.636383 3.748344 10.648615 9.991165 30 C 10.406897 9.859899 4.259134 11.720174 11.229657 31 C 11.747957 11.072208 5.686526 13.045301 12.430071 32 H 2.760757 3.816051 4.307098 3.974601 4.780510 33 H 4.116628 4.454891 3.600487 5.440116 5.705876 34 H 2.947707 4.203570 4.619998 4.235616 5.206031 35 H 4.577522 3.790579 4.033220 5.596528 4.954527 36 H 3.410564 2.925402 5.315527 4.185846 3.783054 37 H 4.577641 4.560712 4.306409 5.530255 5.511776 38 H 3.955558 2.861761 4.878229 5.004394 4.169976 39 H 3.341415 1.079707 6.513500 3.859449 2.144349 40 H 2.146760 3.858597 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337440 4.694705 7.037923 4.003415 5.209337 43 H 7.533537 8.247664 2.209210 8.877613 9.507128 44 H 5.391185 4.668304 8.064574 5.860724 5.183909 45 H 9.207926 9.454708 2.733980 10.574563 10.798424 46 H 7.297912 6.518251 2.654315 8.542079 7.872321 47 H 11.200141 11.071682 4.642962 12.561960 12.449134 48 H 9.711841 8.716071 4.613207 10.926796 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763965 8.793901 0.000000 24 C 7.855559 2.533940 9.729631 0.000000 25 C 2.084464 7.646401 5.213782 8.082001 0.000000 26 C 8.894189 3.025433 11.029767 1.398347 9.194418 27 C 8.061293 3.762842 9.671645 1.398261 7.945317 28 C 9.963828 4.404581 12.121820 2.416876 10.058853 29 C 9.225546 4.943087 10.895411 2.416971 8.927027 30 C 10.118790 5.206623 12.066165 2.792830 9.941414 31 C 11.367631 6.610791 13.329284 4.220241 11.045756 32 H 4.770652 4.224788 4.817993 5.677295 5.910543 33 H 3.242817 3.771063 6.090846 4.616626 3.878309 34 H 2.644689 4.384656 5.191433 5.897531 4.125514 35 H 6.310053 4.835074 5.723788 4.810861 6.487519 36 H 5.977606 5.788433 4.313070 6.336926 6.423136 37 H 6.866263 4.695706 5.916854 5.335829 7.509458 38 H 3.744251 5.583458 5.056322 5.568223 3.225016 39 H 4.676998 7.180482 3.364923 7.309979 4.235173 40 H 4.579948 8.490240 2.155678 9.945884 5.813362 41 H 5.646054 9.351302 2.135780 9.736808 5.299498 42 H 1.077185 6.804320 4.890046 8.198328 3.140979 43 H 7.494807 1.076210 9.760310 2.939979 8.429560 44 H 3.124941 8.495850 5.741661 8.693337 1.076915 45 H 9.011475 2.729679 11.279779 2.155525 9.532002 46 H 7.459858 4.019053 8.763168 2.137852 7.238995 47 H 10.810599 5.065864 13.112111 3.397103 10.963993 48 H 9.577561 5.880651 11.040675 3.397268 9.060394 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683071 4.930801 6.780143 6.161260 6.991085 34 H 6.904070 6.389492 8.132980 7.699858 8.489125 35 H 6.154067 4.566858 7.078234 5.745404 6.907986 36 H 7.641027 6.261818 8.679113 7.487942 8.616834 37 H 6.509840 5.479152 7.585260 6.717513 7.680361 38 H 6.877187 5.237888 7.731412 6.311377 7.489376 39 H 8.691697 6.901278 9.567391 7.968592 9.250516 40 H 11.114508 10.187376 12.340973 11.509887 12.527412 41 H 11.112882 9.373151 12.032938 10.440328 11.731623 42 H 9.171247 8.561784 10.321331 9.782312 10.604325 43 H 2.918824 4.306078 4.251701 5.305727 5.288018 44 H 9.808535 8.415114 10.570412 9.286715 10.334963 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306394 3.327114 0.000000 34 H 9.856670 2.570088 1.773806 0.000000 35 H 8.143560 3.051623 4.220264 4.676699 0.000000 36 H 9.884988 2.508027 4.710710 4.521314 1.771463 37 H 8.978664 2.481899 4.887173 4.824646 1.768657 38 H 8.657685 4.021543 2.529927 3.476779 3.440751 39 H 10.394497 4.259544 4.486745 4.652164 3.443397 40 H 13.879113 4.514129 6.118356 4.702428 6.482709 41 H 12.867563 5.747761 6.554957 6.208623 5.499042 42 H 11.900083 4.686919 3.637232 2.543454 6.701517 43 H 6.622182 5.159573 4.588960 5.145645 5.893025 44 H 11.350308 6.844942 4.764525 5.173378 7.097582 45 H 4.571779 6.839147 5.867990 6.892923 6.635770 46 H 4.588670 5.532925 4.465388 5.913556 3.687793 47 H 2.665194 8.940580 7.656430 8.957676 8.102575 48 H 2.666931 8.006109 6.663978 8.250463 5.947641 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028814 4.587621 2.402020 0.000000 40 H 5.014960 6.205169 5.974236 4.938198 0.000000 41 H 4.424297 6.190693 4.727876 2.497203 4.284116 42 H 6.213490 6.991138 4.555038 5.339304 4.215634 43 H 6.831300 5.669608 6.558447 8.232413 9.326654 44 H 7.099120 8.263961 3.743657 4.595569 6.582406 45 H 7.974337 6.750567 7.385407 9.197520 11.157814 46 H 5.407400 4.835875 4.356392 5.888401 9.426285 47 H 9.672781 8.510437 8.749157 10.620540 13.244715 48 H 7.710277 7.102984 6.418267 7.943943 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129872 0.000000 43 H 10.389996 7.450788 0.000000 44 H 5.499783 4.153195 9.282438 0.000000 45 H 11.556350 9.167838 2.261204 10.224043 0.000000 46 H 8.355384 8.021488 4.768568 7.681401 4.279781 47 H 13.081440 11.122974 4.704110 11.483402 2.451530 48 H 10.377527 10.221778 6.322813 9.308834 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694652099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296322653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2587 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000279 -0.000003359 -0.000002225 2 9 0.000000178 -0.000003775 -0.000001493 3 9 0.000000404 -0.000000415 -0.000001632 4 8 0.000000130 0.000001441 0.000000382 5 7 -0.000000927 -0.000001874 0.000002838 6 7 0.000000400 0.000000328 -0.000001279 7 7 -0.000001079 -0.000000275 0.000003910 8 7 -0.000001305 -0.000002587 0.000004870 9 7 -0.000000229 0.000005636 0.000001886 10 6 0.000000009 -0.000000411 -0.000000175 11 6 0.000000442 -0.000000553 -0.000002088 12 6 -0.000000336 -0.000002007 0.000001389 13 6 0.000000116 -0.000000392 -0.000000739 14 6 0.000000935 0.000000959 -0.000003567 15 6 0.000000411 -0.000001211 -0.000001576 16 6 0.000000067 -0.000002166 -0.000000990 17 6 0.000000240 0.000001302 -0.000000379 18 6 0.000000050 -0.000000635 -0.000001079 19 6 0.000000477 -0.000002129 -0.000001402 20 6 0.000000161 0.000001299 -0.000000752 21 6 -0.000000955 -0.000003454 0.000003521 22 6 0.000000341 -0.000002580 -0.000001296 23 6 0.000000309 -0.000000373 -0.000001511 24 6 0.000000235 0.000000762 -0.000000320 25 6 -0.000001348 -0.000000530 0.000005099 26 6 0.000000185 0.000000085 -0.000000246 27 6 0.000000103 0.000002768 -0.000000144 28 6 -0.000000075 0.000001322 0.000000440 29 6 -0.000000021 0.000003916 0.000000714 30 6 -0.000000018 0.000003345 0.000000633 31 6 -0.000000233 0.000004569 0.000001454 32 1 0.000000649 -0.000002034 -0.000002791 33 1 -0.000000491 -0.000001731 0.000001755 34 1 -0.000000341 -0.000003460 0.000000484 35 1 0.000000808 0.000002328 -0.000002783 36 1 0.000001031 0.000001360 -0.000003673 37 1 0.000001250 0.000000774 -0.000004809 38 1 -0.000000505 0.000001517 0.000001842 39 1 0.000000111 0.000002682 0.000000042 40 1 0.000000326 -0.000003509 -0.000001979 41 1 0.000000261 0.000002677 -0.000000626 42 1 -0.000000925 -0.000004550 0.000002722 43 1 0.000000207 -0.000003485 -0.000001315 44 1 -0.000001547 0.000000352 0.000006132 45 1 0.000000123 -0.000001395 -0.000000732 46 1 0.000000184 0.000003177 0.000000050 47 1 -0.000000034 0.000000831 0.000000371 48 1 -0.000000052 0.000005460 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006132 RMS 0.000001974 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 0.000000060 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= 1.86D-11 DEPred=-1.70D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00152 0.00284 0.00336 0.00380 0.00582 Eigenvalues --- 0.00828 0.00921 0.01112 0.01434 0.01597 Eigenvalues --- 0.01769 0.01848 0.01923 0.02105 0.02119 Eigenvalues --- 0.02179 0.02185 0.02197 0.02222 0.02226 Eigenvalues --- 0.02236 0.02243 0.02255 0.02267 0.02287 Eigenvalues --- 0.02292 0.02316 0.02319 0.02330 0.02396 Eigenvalues --- 0.02446 0.02526 0.02629 0.03122 0.04002 Eigenvalues --- 0.04917 0.05129 0.05426 0.05586 0.05680 Eigenvalues --- 0.05765 0.05864 0.06036 0.06324 0.06790 Eigenvalues --- 0.07827 0.08243 0.08511 0.09308 0.12939 Eigenvalues --- 0.15251 0.15272 0.15814 0.15980 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16012 0.16064 0.16240 0.16777 0.17170 Eigenvalues --- 0.17988 0.19224 0.20019 0.22039 0.22092 Eigenvalues --- 0.22333 0.23013 0.23276 0.24019 0.24072 Eigenvalues --- 0.24517 0.24852 0.24866 0.25010 0.25034 Eigenvalues --- 0.25177 0.25578 0.25880 0.25962 0.27455 Eigenvalues --- 0.28423 0.28498 0.29628 0.30352 0.32158 Eigenvalues --- 0.32725 0.33551 0.34160 0.34902 0.34969 Eigenvalues --- 0.35002 0.35107 0.35254 0.35404 0.35860 Eigenvalues --- 0.35925 0.35943 0.35980 0.36039 0.36107 Eigenvalues --- 0.36154 0.36174 0.36426 0.36511 0.36589 Eigenvalues --- 0.37141 0.41492 0.42136 0.42913 0.43287 Eigenvalues --- 0.43799 0.43992 0.45130 0.46131 0.46526 Eigenvalues --- 0.46966 0.47267 0.47813 0.48077 0.48417 Eigenvalues --- 0.48973 0.49165 0.49554 0.51092 0.52903 Eigenvalues --- 0.53676 0.54347 0.55798 0.57049 0.60645 Eigenvalues --- 0.63655 0.66136 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.47280547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52282 0.47718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 -0.00000 0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 -0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 -0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 0.00000 2.05676 A44 2.09740 0.00000 -0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 -0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 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0.00000 2.07134 A74 2.10431 0.00000 -0.00000 0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 -0.00000 0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 0.00000 2.09034 A78 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 -0.00000 0.00000 3.13504 D5 -2.87137 0.00000 -0.00000 -0.00000 -0.00001 -2.87138 D6 -0.79458 -0.00000 -0.00000 -0.00000 -0.00001 -0.79459 D7 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0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.359074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591614 2.605002 2 9 0 -3.552943 -0.920458 1.743595 3 9 0 -6.929925 -0.948423 -1.487230 4 8 0 -0.781897 0.294409 -1.226492 5 7 0 -2.161053 1.985835 0.795429 6 7 0 1.557124 -1.052897 0.243441 7 7 0 -1.950192 2.721884 -0.316284 8 7 0 -3.767413 3.465816 0.787337 9 7 0 8.635613 0.817403 -1.739848 10 6 0 -1.499674 -0.194223 -0.122509 11 6 0 -0.867839 -1.558422 0.270551 12 6 0 -1.360720 0.809225 1.041896 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773109 -2.485089 -0.938210 15 6 0 0.485779 -1.379691 0.890911 16 6 0 -3.928624 -0.755499 0.453834 17 6 0 -3.409841 -0.237388 -1.795166 18 6 0 2.648442 -0.944551 1.073025 19 6 0 -5.262025 -0.945825 0.152880 20 6 0 -4.739060 -0.419186 -2.150576 21 6 0 -3.254290 2.433115 1.428330 22 6 0 2.387833 -1.199248 2.391996 23 6 0 -5.642917 -0.770317 -1.165499 24 6 0 3.942549 -0.573192 0.491532 25 6 0 -2.938426 3.596714 -0.272040 26 6 0 5.117091 -0.566013 1.250331 27 6 0 4.007930 -0.215481 -0.858617 28 6 0 6.324077 -0.208068 0.682063 29 6 0 5.210731 0.143273 -1.437235 30 6 0 6.377868 0.149755 -0.668844 31 6 0 7.623597 0.518322 -1.260301 32 1 0 -1.528122 -1.995594 1.020878 33 1 0 -0.314387 1.100777 1.115768 34 1 0 -1.681946 0.381179 1.986599 35 1 0 -0.089569 -2.061807 -1.669584 36 1 0 -1.750882 -2.614199 -1.399432 37 1 0 -0.400404 -3.461568 -0.634113 38 1 0 -1.004131 1.236119 -1.314560 39 1 0 -2.679875 0.031760 -2.543816 40 1 0 -5.973354 -1.216766 0.917394 41 1 0 -5.075838 -0.292628 -3.168445 42 1 0 -3.625301 1.984710 2.334757 43 1 0 3.061753 -1.176701 3.230776 44 1 0 -3.056501 4.353970 -1.028590 45 1 0 5.093236 -0.849744 2.293123 46 1 0 3.098794 -0.222821 -1.441271 47 1 0 7.227962 -0.206452 1.273754 48 1 0 5.254344 0.419898 -2.480740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532008 4.239813 6.277807 0.000000 5 N 4.945820 3.359005 6.046697 2.975089 0.000000 6 N 2.557870 5.327361 8.662340 3.073590 4.833572 7 N 5.861029 4.480912 6.296031 2.843594 1.349866 8 N 7.011082 4.494422 5.887329 4.798608 2.184217 9 N 9.332587 12.795133 15.667416 9.445981 11.151720 10 C 3.792994 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549693 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953192 4.167447 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282709 16 C 5.203664 1.353452 3.579491 3.718561 3.279619 17 C 6.194918 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237580 9.914637 4.311615 5.638746 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787853 3.381573 5.783216 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037028 5.778074 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607276 11.057441 5.101444 6.625325 25 C 6.977955 4.984502 6.169848 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455466 7.725946 27 C 4.959937 8.027159 10.980393 4.830917 6.755591 28 C 6.070184 9.959411 13.450744 7.374953 8.764901 29 C 6.275320 9.383559 12.189743 5.998237 7.919787 30 C 6.752023 10.275515 13.378082 7.182905 8.855984 31 C 8.175698 11.662269 14.629007 8.408544 10.105395 32 H 2.792024 2.403775 6.047036 3.294182 4.037722 33 H 3.250920 3.868824 7.398659 2.520908 2.072708 34 H 3.180733 2.292147 6.432465 3.337899 2.055079 35 H 4.378751 4.994740 6.932773 2.495477 5.172112 36 H 4.823061 3.999350 5.441047 3.070642 5.113312 37 H 3.908740 4.695661 7.048287 3.821493 5.900650 38 H 5.136576 4.527646 6.317996 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325220 3.903606 40 H 6.927742 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646001 2.965588 5.842208 4.860510 2.124513 43 H 2.444681 6.784657 11.051937 6.066716 6.573450 44 H 7.932853 5.979218 6.582487 4.657577 3.120406 45 H 4.431690 8.663912 12.603856 6.943627 7.931475 46 H 4.881840 7.407811 10.055039 3.920895 6.127559 47 H 6.771004 10.814734 14.443660 8.405947 9.653420 48 H 7.094601 9.859506 12.301047 6.166448 8.256727 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004661 2.252489 0.000000 9 N 7.585280 10.849556 12.931969 0.000000 10 C 3.196132 2.957058 4.400720 10.313255 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552301 2.418760 3.593668 10.376167 1.543390 13 C 4.629817 3.287478 4.147085 11.734625 1.526369 14 C 2.979506 5.374466 6.881615 10.003656 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497830 4.074244 4.237536 12.850927 2.558710 17 C 5.430628 3.615931 4.528896 12.091676 2.539367 18 C 1.375108 6.043207 7.790773 6.845653 4.381685 19 C 6.820591 4.963914 4.700954 14.136327 3.846561 20 C 6.765711 4.583529 4.966757 13.437996 3.828483 21 C 6.058543 2.197211 1.319333 12.410385 3.519471 22 C 2.308199 6.444263 7.888270 7.757176 4.737671 23 C 7.342040 5.152946 5.027515 14.378010 4.311168 24 C 2.445797 6.799596 8.708881 5.379374 5.489851 25 C 6.488033 1.320565 1.351530 11.993224 4.057532 26 C 3.731521 7.950538 9.767519 4.820270 6.767903 27 C 2.814649 6.664942 8.758828 4.822745 5.556619 28 C 4.861066 8.834300 10.739957 3.501492 7.865025 29 C 4.195753 7.693152 9.828280 3.503690 6.846309 30 C 5.051555 8.723344 10.772346 2.586546 7.903953 31 C 6.444538 9.869362 11.943017 1.159134 9.221517 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983592 2.711940 4.198173 9.398795 2.148316 34 H 3.948006 3.294560 3.911826 10.978558 2.193774 35 H 2.718302 5.308205 7.079380 9.188231 2.805300 36 H 4.009938 5.448552 6.768673 10.943997 2.747712 37 H 3.225478 6.382628 7.832363 10.058919 3.485065 38 H 3.771868 2.024619 4.126166 9.658202 1.926766 39 H 5.186275 3.568067 4.906329 11.371186 2.703085 40 H 7.562352 5.763746 5.177805 14.987352 4.705402 41 H 7.497676 5.195360 5.611247 13.830291 4.698548 42 H 6.360675 3.221403 2.146713 12.972857 3.912057 43 H 3.347149 7.273252 8.611670 7.729907 5.745990 44 H 7.220651 2.096426 2.142850 12.235960 4.891906 45 H 4.092255 8.317175 9.970082 5.620736 7.052053 46 H 2.429820 5.952239 8.106635 5.641594 4.783917 47 H 5.825498 9.764317 11.602604 3.480167 8.838628 48 H 4.822833 7.866978 10.067275 3.484238 7.180192 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376080 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430219 5.995456 5.367906 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508053 6.981463 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145261 6.625464 8.270998 6.570162 4.715963 27 C 5.181856 5.786568 6.988444 5.292994 4.101436 28 C 7.329151 7.760185 9.367132 7.627592 5.958359 29 C 6.539213 7.055037 8.251938 6.554666 5.483143 30 C 7.503372 7.952815 9.363891 7.625708 6.284007 31 C 8.874732 9.279154 10.659613 8.923503 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157657 5.039498 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750656 6.231084 5.504985 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007646 45 H 6.334622 6.780213 8.538492 6.894191 4.845173 46 H 4.521984 5.207543 6.144327 4.512489 3.688532 47 H 8.268993 8.651637 10.348435 8.608259 6.854203 48 H 6.997462 7.504639 8.500751 6.866479 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188879 6.810073 4.132191 4.811313 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873374 7.707101 1.466545 9.218337 9.076056 25 C 4.522073 4.152407 7.324301 5.119993 4.785252 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062446 7.476693 2.472041 9.353534 8.844235 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376126 8.636393 3.748345 10.648625 9.991174 30 C 10.406904 9.859905 4.259135 11.720181 11.229662 31 C 11.747966 11.072215 5.686526 13.045309 12.430077 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116627 4.454891 3.600493 5.440115 5.705876 34 H 2.947705 4.203569 4.620004 4.235614 5.206030 35 H 4.577520 3.790579 4.033220 5.596525 4.954526 36 H 3.410560 2.925403 5.315526 4.185842 3.783055 37 H 4.577639 4.560712 4.306408 5.530252 5.511777 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694721 7.037924 4.003434 5.209356 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391182 4.668303 8.064581 5.860719 5.183905 45 H 9.207921 9.454703 2.733980 10.574559 10.798420 46 H 7.297929 6.518266 2.654316 8.542093 7.872333 47 H 11.200140 11.071680 4.642962 12.561959 12.449133 48 H 9.711857 8.716085 4.613208 10.926810 10.034002 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855569 2.533940 9.729634 0.000000 25 C 2.084465 7.646397 5.213780 8.082017 0.000000 26 C 8.894182 3.025432 11.029767 1.398348 9.194416 27 C 8.061328 3.762844 9.671653 1.398261 7.945361 28 C 9.963828 4.404580 12.121822 2.416876 10.058859 29 C 9.225585 4.943088 10.895419 2.416971 8.927077 30 C 10.118810 5.206623 12.066170 2.792830 9.941444 31 C 11.367656 6.610790 13.329291 4.220241 11.045791 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771057 6.090846 4.616639 3.878311 34 H 2.644687 4.384655 5.191431 5.897542 4.125513 35 H 6.310060 4.835076 5.723786 4.810860 6.487525 36 H 5.977612 5.788435 4.313068 6.336925 6.423139 37 H 6.866266 4.695710 5.916853 5.335825 7.509461 38 H 3.744257 5.583457 5.056317 5.568234 3.225020 39 H 4.677008 7.180480 3.364922 7.309981 4.235176 40 H 4.579956 8.490242 2.155678 9.945888 5.813359 41 H 5.646065 9.351301 2.135780 9.736809 5.299498 42 H 1.077184 6.804311 4.890066 8.198335 3.140979 43 H 7.494797 1.076210 9.760311 2.939979 8.429553 44 H 3.124942 8.495846 5.741656 8.693354 1.076915 45 H 9.011448 2.729676 11.279776 2.155525 9.531980 46 H 7.459911 4.019056 8.763179 2.137852 7.239059 47 H 10.810588 5.065862 13.112110 3.397103 10.963987 48 H 9.577615 5.880652 11.040687 3.397268 9.060463 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683068 4.930837 6.780146 6.161296 6.991106 34 H 6.904070 6.389518 8.132985 7.699886 8.489142 35 H 6.154073 4.566846 7.078238 5.745393 6.907983 36 H 7.641032 6.261808 8.679116 7.487933 8.616831 37 H 6.509848 5.479132 7.585263 6.717493 7.680353 38 H 6.877188 5.237918 7.731417 6.311408 7.489395 39 H 8.691696 6.901287 9.567391 7.968602 9.250522 40 H 11.114509 10.187385 12.340975 11.509898 12.527419 41 H 11.112881 9.373158 12.032939 10.440335 11.731627 42 H 9.171237 8.561815 10.321327 9.782345 10.604341 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808533 8.415162 10.570419 9.286769 10.334996 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306417 3.327111 0.000000 34 H 9.856689 2.570083 1.773806 0.000000 35 H 8.143557 3.051623 4.220269 4.676700 0.000000 36 H 9.884984 2.508026 4.710711 4.521310 1.771463 37 H 8.978654 2.481899 4.887174 4.824643 1.768657 38 H 8.657706 4.021543 2.529933 3.476781 3.440754 39 H 10.394503 4.259547 4.486746 4.652162 3.443398 40 H 13.879121 4.514131 6.118355 4.702426 6.482706 41 H 12.867568 5.747765 6.554957 6.208622 5.499041 42 H 11.900103 4.686924 3.637227 2.543453 6.701526 43 H 6.622182 5.159572 4.588953 5.145644 5.893027 44 H 11.350347 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839149 5.867971 6.892911 6.635782 46 H 4.588670 5.532924 4.465441 5.913593 3.687771 47 H 2.665194 8.940581 7.656425 8.957675 8.102583 48 H 2.666931 8.006108 6.664025 8.250499 5.947625 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028818 4.587624 2.402014 0.000000 40 H 5.014955 6.205166 5.974232 4.938198 0.000000 41 H 4.424299 6.190694 4.727869 2.497203 4.284116 42 H 6.213500 6.991144 4.555045 5.339318 4.215653 43 H 6.831302 5.669613 6.558445 8.232411 9.326656 44 H 7.099122 8.263963 3.743660 4.595569 6.582400 45 H 7.974347 6.750586 7.385397 9.197515 11.157811 46 H 5.407383 4.835842 4.356438 5.888415 9.426298 47 H 9.672788 8.510447 8.749157 10.620538 13.244716 48 H 7.710263 7.102956 6.418310 7.943958 11.844289 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389995 7.450776 0.000000 44 H 5.499779 4.153195 9.282432 0.000000 45 H 11.556347 9.167810 2.261197 10.224021 0.000000 46 H 8.355393 8.021535 4.768572 7.681469 4.279781 47 H 13.081439 11.122960 4.704106 11.483398 2.451529 48 H 10.377537 10.221826 6.322815 9.308909 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688686303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3290356964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3016 1915. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2219 2024. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000003461 -0.000002075 2 9 0.000000187 -0.000003793 -0.000001382 3 9 0.000000424 -0.000000413 -0.000001652 4 8 -0.000000049 0.000001454 0.000000515 5 7 -0.000000753 -0.000002000 0.000002879 6 7 0.000000380 0.000000233 -0.000001255 7 7 -0.000001000 -0.000000207 0.000003875 8 7 -0.000001328 -0.000002521 0.000004809 9 7 -0.000000258 0.000005648 0.000001905 10 6 0.000000041 -0.000000385 -0.000000209 11 6 0.000000515 -0.000000703 -0.000002155 12 6 -0.000000403 -0.000002015 0.000001222 13 6 0.000000169 -0.000000389 -0.000000585 14 6 0.000000935 0.000001065 -0.000003442 15 6 0.000000369 -0.000001105 -0.000001757 16 6 0.000000157 -0.000002099 -0.000001174 17 6 0.000000147 0.000001311 -0.000000450 18 6 0.000000256 -0.000000558 -0.000001001 19 6 0.000000296 -0.000002142 -0.000001561 20 6 0.000000234 0.000001329 -0.000000750 21 6 -0.000001096 -0.000003139 0.000003387 22 6 0.000000258 -0.000002545 -0.000001433 23 6 0.000000317 -0.000000403 -0.000001304 24 6 0.000000129 0.000000734 -0.000000392 25 6 -0.000001398 -0.000000696 0.000005159 26 6 0.000000014 0.000000059 -0.000000333 27 6 0.000000054 0.000002684 0.000000180 28 6 -0.000000022 0.000001285 0.000000418 29 6 -0.000000134 0.000003978 0.000000632 30 6 -0.000000123 0.000003274 0.000000835 31 6 0.000000116 0.000004663 0.000001280 32 1 0.000000611 -0.000002022 -0.000002789 33 1 -0.000000506 -0.000001704 0.000001702 34 1 -0.000000310 -0.000003457 0.000000596 35 1 0.000000829 0.000002354 -0.000002800 36 1 0.000001003 0.000001356 -0.000003697 37 1 0.000001273 0.000000753 -0.000004815 38 1 -0.000000413 0.000001519 0.000001862 39 1 0.000000129 0.000002649 0.000000015 40 1 0.000000350 -0.000003496 -0.000001980 41 1 0.000000280 0.000002663 -0.000000599 42 1 -0.000000925 -0.000004692 0.000002769 43 1 0.000000167 -0.000003499 -0.000001340 44 1 -0.000001559 0.000000328 0.000006189 45 1 0.000000134 -0.000001434 -0.000000740 46 1 0.000000141 0.000003218 0.000000039 47 1 -0.000000006 0.000000812 0.000000331 48 1 -0.000000014 0.000005509 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000040 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= 4.14D-11 DEPred=-1.36D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00163 0.00259 0.00361 0.00410 0.00576 Eigenvalues --- 0.00833 0.00928 0.01123 0.01441 0.01593 Eigenvalues --- 0.01752 0.01850 0.01923 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02197 0.02222 0.02226 Eigenvalues --- 0.02236 0.02241 0.02255 0.02268 0.02286 Eigenvalues --- 0.02291 0.02316 0.02319 0.02330 0.02401 Eigenvalues --- 0.02461 0.02525 0.02614 0.03108 0.03993 Eigenvalues --- 0.04916 0.05144 0.05482 0.05585 0.05682 Eigenvalues --- 0.05763 0.05877 0.06052 0.06334 0.06812 Eigenvalues --- 0.07844 0.08238 0.08538 0.09310 0.12933 Eigenvalues --- 0.15093 0.15274 0.15780 0.15978 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16014 0.16063 0.16244 0.16785 0.17146 Eigenvalues --- 0.17900 0.19221 0.20072 0.21898 0.22088 Eigenvalues --- 0.22322 0.22989 0.23243 0.23995 0.24066 Eigenvalues --- 0.24517 0.24837 0.24856 0.24997 0.25045 Eigenvalues --- 0.25171 0.25597 0.25809 0.25956 0.27441 Eigenvalues --- 0.28432 0.28511 0.29658 0.30275 0.32181 Eigenvalues --- 0.32766 0.33544 0.34171 0.34866 0.34969 Eigenvalues --- 0.34997 0.35094 0.35249 0.35374 0.35857 Eigenvalues --- 0.35924 0.35942 0.35980 0.36039 0.36089 Eigenvalues --- 0.36140 0.36178 0.36429 0.36510 0.36604 Eigenvalues --- 0.37127 0.41384 0.42118 0.42914 0.43191 Eigenvalues --- 0.43735 0.44060 0.45059 0.46122 0.46511 Eigenvalues --- 0.46973 0.47276 0.47792 0.48071 0.48415 Eigenvalues --- 0.49014 0.49085 0.49554 0.51097 0.52919 Eigenvalues --- 0.53690 0.54358 0.55760 0.57055 0.60749 Eigenvalues --- 0.63696 0.66144 1.28997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.34501846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49473 0.50527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 0.00000 -0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 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 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.357749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591620 2.605004 2 9 0 -3.552942 -0.920450 1.743598 3 9 0 -6.929926 -0.948421 -1.487225 4 8 0 -0.781896 0.294402 -1.226495 5 7 0 -2.161048 1.985835 0.795423 6 7 0 1.557122 -1.052898 0.243443 7 7 0 -1.950186 2.721882 -0.316293 8 7 0 -3.767406 3.465818 0.787327 9 7 0 8.635607 0.817418 -1.739846 10 6 0 -1.499674 -0.194225 -0.122510 11 6 0 -0.867840 -1.558425 0.270554 12 6 0 -1.360716 0.809225 1.041892 13 6 0 -2.968094 -0.399481 -0.485018 14 6 0 -0.773112 -2.485095 -0.938205 15 6 0 0.485778 -1.379694 0.890913 16 6 0 -3.928624 -0.755495 0.453836 17 6 0 -3.409841 -0.237393 -1.795166 18 6 0 2.648441 -0.944554 1.073026 19 6 0 -5.262026 -0.945820 0.152884 20 6 0 -4.739061 -0.419191 -2.150575 21 6 0 -3.254284 2.433118 1.428322 22 6 0 2.387833 -1.199254 2.391997 23 6 0 -5.642918 -0.770316 -1.165495 24 6 0 3.942548 -0.573192 0.491534 25 6 0 -2.938419 3.596713 -0.272051 26 6 0 5.117093 -0.566032 1.250327 27 6 0 4.007923 -0.215459 -0.858609 28 6 0 6.324078 -0.208083 0.682059 29 6 0 5.210723 0.143299 -1.437227 30 6 0 6.377864 0.149763 -0.668841 31 6 0 7.623592 0.518334 -1.260299 32 1 0 -1.528124 -1.995594 1.020881 33 1 0 -0.314383 1.100776 1.115762 34 1 0 -1.681942 0.381182 1.986596 35 1 0 -0.089571 -2.061816 -1.669580 36 1 0 -1.750885 -2.614204 -1.399428 37 1 0 -0.400408 -3.461574 -0.634105 38 1 0 -1.004129 1.236112 -1.314566 39 1 0 -2.679875 0.031750 -2.543817 40 1 0 -5.973355 -1.216757 0.917400 41 1 0 -5.075839 -0.292636 -3.168443 42 1 0 -3.625295 1.984716 2.334751 43 1 0 3.061754 -1.176707 3.230777 44 1 0 -3.056493 4.353967 -1.028603 45 1 0 5.093241 -0.849781 2.293114 46 1 0 3.098784 -0.222786 -1.441259 47 1 0 7.227966 -0.206482 1.273746 48 1 0 5.254333 0.419942 -2.480728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945824 3.359003 6.046697 2.975089 0.000000 6 N 2.557870 5.327360 8.662339 3.073588 4.833567 7 N 5.861034 4.480911 6.296032 2.843594 1.349866 8 N 7.011087 4.494419 5.887328 4.798607 2.184217 9 N 9.332587 12.795128 15.667413 9.445975 11.151706 10 C 3.792997 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549698 2.879239 6.364106 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167449 6.369392 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718561 3.279619 17 C 6.194919 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237579 9.914636 4.311614 5.638743 19 C 6.511297 2.334948 2.339200 4.848958 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787857 3.381570 5.783215 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037031 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607274 11.057439 5.101442 6.625318 25 C 6.977960 4.984500 6.169848 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455468 7.725949 27 C 4.959936 8.027152 10.980389 4.830907 6.755570 28 C 6.070184 9.959410 13.450744 7.374953 8.764900 29 C 6.275319 9.383551 12.189738 5.998227 7.919765 30 C 6.752023 10.275510 13.378080 7.182900 8.855972 31 C 8.175698 11.662264 14.629004 8.408539 10.105381 32 H 2.792024 2.403776 6.047035 3.294182 4.037722 33 H 3.250926 3.868824 7.398659 2.520908 2.072708 34 H 3.180737 2.292147 6.432466 3.337899 2.055079 35 H 4.378749 4.994741 6.932775 2.495477 5.172112 36 H 4.823060 3.999353 5.441049 3.070641 5.113313 37 H 3.908737 4.695663 7.048288 3.821493 5.900650 38 H 5.136580 4.527645 6.317995 0.971577 2.520436 39 H 6.388162 4.477819 4.487767 2.325220 3.903608 40 H 6.927742 2.574646 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749075 5.422146 42 H 5.646005 2.965584 5.842206 4.860509 2.124513 43 H 2.444682 6.784657 11.051937 6.066719 6.573452 44 H 7.932858 5.979217 6.582487 4.657577 3.120407 45 H 4.431690 8.663916 12.603858 6.943633 7.931488 46 H 4.881839 7.407801 10.055033 3.920878 6.127527 47 H 6.771005 10.814735 14.443661 8.405949 9.653425 48 H 7.094600 9.859496 12.301042 6.166435 8.256697 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585280 10.849539 12.931951 0.000000 10 C 3.196129 2.957059 4.400720 10.313250 0.000000 11 C 2.477244 4.453862 5.823878 10.000093 1.553948 12 C 3.552296 2.418760 3.593668 10.376156 1.543390 13 C 4.629816 3.287478 4.147084 11.734621 1.526369 14 C 2.979508 5.374466 6.881615 10.003660 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074244 4.237534 12.850922 2.558710 17 C 5.430627 3.615933 4.528896 12.091672 2.539367 18 C 1.375108 6.043205 7.790769 6.845653 4.381683 19 C 6.820590 4.963914 4.700952 14.136323 3.846561 20 C 6.765710 4.583530 4.966757 13.437993 3.828483 21 C 6.058537 2.197211 1.319333 12.410370 3.519470 22 C 2.308199 6.444265 7.888272 7.757176 4.737672 23 C 7.342039 5.152947 5.027514 14.378006 4.311168 24 C 2.445796 6.799589 8.708874 5.379374 5.489848 25 C 6.488029 1.320565 1.351530 11.993206 4.057532 26 C 3.731521 7.950541 9.767523 4.820271 6.767904 27 C 2.814649 6.664919 8.758804 4.822746 5.556610 28 C 4.861066 8.834299 10.739957 3.501492 7.865024 29 C 4.195753 7.693127 9.828254 3.503690 6.846300 30 C 5.051555 8.723331 10.772332 2.586546 7.903948 31 C 6.444538 9.869347 11.943001 1.159134 9.221512 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983586 2.711940 4.198174 9.398782 2.148315 34 H 3.948000 3.294560 3.911826 10.978547 2.193774 35 H 2.718303 5.308206 7.079379 9.188235 2.805301 36 H 4.009939 5.448552 6.768673 10.944000 2.747712 37 H 3.225482 6.382628 7.832363 10.058926 3.485065 38 H 3.771866 2.024620 4.126166 9.658193 1.926766 39 H 5.186274 3.568070 4.906329 11.371183 2.703085 40 H 7.562351 5.763746 5.177803 14.987348 4.705402 41 H 7.497676 5.195362 5.611247 13.830288 4.698548 42 H 6.360670 3.221403 2.146713 12.972843 3.912056 43 H 3.347149 7.273255 8.611672 7.729907 5.745992 44 H 7.220647 2.096426 2.142850 12.235941 4.891906 45 H 4.092254 8.317190 9.970098 5.620737 7.052057 46 H 2.429821 5.952203 8.106600 5.641594 4.783903 47 H 5.825497 9.764323 11.602611 3.480167 8.838630 48 H 4.822834 7.866943 10.067239 3.484238 7.180180 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858309 4.479688 17 C 3.531868 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376077 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869311 5.811212 20 C 4.705960 4.807708 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430218 5.995455 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508047 6.981461 5.285543 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151605 26 C 6.145261 6.625465 8.270998 6.570159 4.715963 27 C 5.181856 5.786551 6.988437 5.293002 4.101436 28 C 7.329150 7.760184 9.367132 7.627590 5.958359 29 C 6.539214 7.055020 8.251931 6.554674 5.483143 30 C 7.503372 7.952806 9.363887 7.625712 6.284007 31 C 8.874732 9.279143 10.659609 8.923506 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714708 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705781 3.898969 2.123131 3.542351 4.879643 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750654 6.231083 5.504984 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334620 6.780223 8.538496 6.894183 4.845172 46 H 4.521985 5.207517 6.144317 4.512503 3.688532 47 H 8.268992 8.651640 10.348437 8.608255 6.854202 48 H 6.997463 7.504616 8.500742 6.866491 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188879 6.810070 4.132189 4.811313 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076055 25 C 4.522072 4.152408 7.324298 5.119992 4.785253 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062439 7.476687 2.472041 9.353528 8.844230 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376119 8.636387 3.748345 10.648620 9.991169 30 C 10.406900 9.859902 4.259135 11.720177 11.229659 31 C 11.747961 11.072212 5.686526 13.045305 12.430074 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116628 4.454892 3.600489 5.440115 5.705876 34 H 2.947705 4.203570 4.620000 4.235615 5.206031 35 H 4.577521 3.790579 4.033221 5.596527 4.954527 36 H 3.410562 2.925402 5.315527 4.185844 3.783055 37 H 4.577640 4.560712 4.306409 5.530253 5.511777 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694720 7.037921 4.003431 5.209355 43 H 7.533538 8.247663 2.209210 8.877614 9.507128 44 H 5.391181 4.668304 8.064579 5.860718 5.183907 45 H 9.207924 9.454706 2.733980 10.574561 10.798423 46 H 7.297920 6.518257 2.654315 8.542085 7.872326 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711848 8.716077 4.613208 10.926802 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763975 8.793901 0.000000 24 C 7.855562 2.533940 9.729633 0.000000 25 C 2.084465 7.646399 5.213780 8.082010 0.000000 26 C 8.894185 3.025432 11.029767 1.398348 9.194420 27 C 8.061307 3.762843 9.671648 1.398261 7.945337 28 C 9.963828 4.404580 12.121821 2.416876 10.058859 29 C 9.225562 4.943088 10.895415 2.416971 8.927051 30 C 10.118798 5.206623 12.066167 2.792830 9.941430 31 C 11.367641 6.610790 13.329287 4.220241 11.045775 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242815 3.771059 6.090846 4.616632 3.878311 34 H 2.644687 4.384655 5.191432 5.897536 4.125513 35 H 6.310059 4.835075 5.723787 4.810862 6.487525 36 H 5.977612 5.788434 4.313070 6.336926 6.423139 37 H 6.866266 4.695708 5.916853 5.335829 7.509461 38 H 3.744256 5.583460 5.056317 5.568230 3.225020 39 H 4.677008 7.180481 3.364923 7.309979 4.235178 40 H 4.579954 8.490242 2.155678 9.945886 5.813357 41 H 5.646065 9.351302 2.135780 9.736808 5.299499 42 H 1.077184 6.804311 4.890064 8.198328 3.140979 43 H 7.494798 1.076210 9.760311 2.939979 8.429556 44 H 3.124942 8.495849 5.741656 8.693347 1.076915 45 H 9.011463 2.729677 11.279778 2.155525 9.531996 46 H 7.459879 4.019054 8.763173 2.137852 7.239023 47 H 10.810594 5.065863 13.112111 3.397103 10.963994 48 H 9.577583 5.880651 11.040680 3.397269 9.060426 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683070 4.930816 6.780145 6.161275 6.991094 34 H 6.904070 6.389503 8.132983 7.699870 8.489133 35 H 6.154070 4.566855 7.078236 5.745401 6.907986 36 H 7.641029 6.261815 8.679114 7.487940 8.616833 37 H 6.509844 5.479146 7.585262 6.717507 7.680359 38 H 6.877191 5.237903 7.731418 6.311393 7.489388 39 H 8.691697 6.901282 9.567391 7.968597 9.250519 40 H 11.114509 10.187380 12.340975 11.509892 12.527415 41 H 11.112881 9.373154 12.032939 10.440331 11.731625 42 H 9.171240 8.561796 10.321326 9.782324 10.604329 43 H 2.918822 4.306078 4.251700 5.305728 5.288017 44 H 9.808538 8.415137 10.570420 9.286741 10.334982 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306404 3.327112 0.000000 34 H 9.856678 2.570084 1.773806 0.000000 35 H 8.143560 3.051623 4.220268 4.676699 0.000000 36 H 9.884987 2.508026 4.710710 4.521311 1.771463 37 H 8.978661 2.481899 4.887174 4.824643 1.768657 38 H 8.657698 4.021543 2.529933 3.476781 3.440754 39 H 10.394500 4.259546 4.486746 4.652163 3.443398 40 H 13.879117 4.514131 6.118355 4.702427 6.482708 41 H 12.867565 5.747763 6.554958 6.208623 5.499042 42 H 11.900090 4.686923 3.637228 2.543453 6.701525 43 H 6.622182 5.159572 4.588956 5.145644 5.893026 44 H 11.350330 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839147 5.867983 6.892919 6.635775 46 H 4.588670 5.532925 4.465410 5.913571 3.687787 47 H 2.665194 8.940580 7.656429 8.957676 8.102578 48 H 2.666931 8.006109 6.663997 8.250478 5.947637 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028816 4.587623 2.402014 0.000000 40 H 5.014958 6.205168 5.974232 4.938198 0.000000 41 H 4.424298 6.190693 4.727869 2.497203 4.284116 42 H 6.213499 6.991142 4.555045 5.339318 4.215649 43 H 6.831301 5.669611 6.558448 8.232412 9.326656 44 H 7.099122 8.263963 3.743660 4.595571 6.582399 45 H 7.974341 6.750574 7.385406 9.197518 11.157813 46 H 5.407395 4.835865 4.356413 5.888406 9.426291 47 H 9.672784 8.510441 8.749162 10.620540 13.244716 48 H 7.710274 7.102976 6.418287 7.943949 11.844282 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389995 7.450777 0.000000 44 H 5.499781 4.153195 9.282435 0.000000 45 H 11.556349 9.167823 2.261201 10.224038 0.000000 46 H 8.355388 8.021506 4.768570 7.681432 4.279781 47 H 13.081440 11.122965 4.704108 11.483405 2.451530 48 H 10.377531 10.221797 6.322813 9.308869 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691280431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292951064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3198 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000371 -0.000003499 -0.000002067 2 9 0.000000184 -0.000003792 -0.000001406 3 9 0.000000403 -0.000000419 -0.000001659 4 8 -0.000000069 0.000001477 0.000000538 5 7 -0.000000849 -0.000001948 0.000002901 6 7 0.000000301 0.000000173 -0.000001233 7 7 -0.000001002 -0.000000302 0.000003919 8 7 -0.000001397 -0.000002543 0.000004865 9 7 -0.000000236 0.000005649 0.000001898 10 6 0.000000036 -0.000000391 -0.000000228 11 6 0.000000511 -0.000000711 -0.000002126 12 6 -0.000000421 -0.000001968 0.000001202 13 6 0.000000112 -0.000000399 -0.000000609 14 6 0.000000935 0.000001062 -0.000003430 15 6 0.000000438 -0.000001044 -0.000001819 16 6 0.000000230 -0.000002084 -0.000001201 17 6 0.000000170 0.000001312 -0.000000387 18 6 0.000000215 -0.000000558 -0.000001059 19 6 0.000000308 -0.000002150 -0.000001540 20 6 0.000000267 0.000001339 -0.000000754 21 6 -0.000000961 -0.000003225 0.000003402 22 6 0.000000230 -0.000002528 -0.000001367 23 6 0.000000313 -0.000000401 -0.000001318 24 6 0.000000144 0.000000744 -0.000000429 25 6 -0.000001342 -0.000000631 0.000005091 26 6 0.000000113 0.000000096 -0.000000320 27 6 0.000000114 0.000002699 0.000000096 28 6 0.000000007 0.000001364 0.000000206 29 6 0.000000053 0.000003954 0.000000747 30 6 -0.000000065 0.000003287 0.000000789 31 6 -0.000000189 0.000004573 0.000001423 32 1 0.000000625 -0.000002019 -0.000002805 33 1 -0.000000527 -0.000001708 0.000001703 34 1 -0.000000314 -0.000003460 0.000000595 35 1 0.000000828 0.000002354 -0.000002800 36 1 0.000001012 0.000001358 -0.000003695 37 1 0.000001270 0.000000760 -0.000004822 38 1 -0.000000397 0.000001501 0.000001857 39 1 0.000000110 0.000002647 0.000000026 40 1 0.000000344 -0.000003504 -0.000001978 41 1 0.000000273 0.000002667 -0.000000598 42 1 -0.000000917 -0.000004658 0.000002737 43 1 0.000000189 -0.000003493 -0.000001312 44 1 -0.000001570 0.000000351 0.000006176 45 1 0.000000114 -0.000001408 -0.000000706 46 1 0.000000132 0.000003184 0.000000046 47 1 -0.000000061 0.000000835 0.000000333 48 1 -0.000000031 0.000005457 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000015 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= -1.50D-11 DEPred=-9.36D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00158 0.00269 0.00335 0.00383 0.00583 Eigenvalues --- 0.00828 0.00927 0.01110 0.01437 0.01596 Eigenvalues --- 0.01769 0.01848 0.01922 0.02105 0.02119 Eigenvalues --- 0.02179 0.02185 0.02197 0.02223 0.02226 Eigenvalues --- 0.02236 0.02242 0.02255 0.02267 0.02287 Eigenvalues --- 0.02292 0.02317 0.02320 0.02330 0.02397 Eigenvalues --- 0.02446 0.02526 0.02637 0.03128 0.04002 Eigenvalues --- 0.04916 0.05115 0.05466 0.05586 0.05681 Eigenvalues --- 0.05766 0.05865 0.06051 0.06329 0.06795 Eigenvalues --- 0.07846 0.08249 0.08526 0.09308 0.12956 Eigenvalues --- 0.15199 0.15294 0.15791 0.15982 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16013 0.16061 0.16241 0.16794 0.17178 Eigenvalues --- 0.17985 0.19184 0.19938 0.22026 0.22096 Eigenvalues --- 0.22343 0.23007 0.23274 0.24006 0.24064 Eigenvalues --- 0.24504 0.24860 0.24869 0.25001 0.25037 Eigenvalues --- 0.25176 0.25592 0.25857 0.25975 0.27469 Eigenvalues --- 0.28429 0.28477 0.29619 0.30320 0.32122 Eigenvalues --- 0.32688 0.33555 0.34170 0.34895 0.34969 Eigenvalues --- 0.35000 0.35111 0.35256 0.35377 0.35865 Eigenvalues --- 0.35922 0.35941 0.35981 0.36041 0.36104 Eigenvalues --- 0.36150 0.36177 0.36427 0.36513 0.36578 Eigenvalues --- 0.37140 0.41403 0.42152 0.42911 0.43263 Eigenvalues --- 0.43768 0.44058 0.45112 0.46134 0.46565 Eigenvalues --- 0.46997 0.47275 0.47836 0.48076 0.48425 Eigenvalues --- 0.48993 0.49144 0.49548 0.51123 0.52896 Eigenvalues --- 0.53663 0.54331 0.55879 0.57089 0.60588 Eigenvalues --- 0.63691 0.66139 1.28973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.96988250D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57605921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 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-0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 0.00000 0.00000 -1.01600 D11 1.05723 0.00000 0.00000 0.00000 0.00000 1.05723 D12 3.12677 -0.00000 0.00000 0.00000 0.00000 3.12678 D13 1.96304 0.00000 0.00000 0.00000 0.00000 1.96304 D14 -2.24692 0.00000 0.00000 0.00000 0.00000 -2.24692 D15 -0.17737 -0.00000 0.00000 0.00000 0.00000 -0.17737 D16 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 -0.00000 -0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D23 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12831 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D30 -0.90735 -0.00000 0.00000 -0.00000 -0.00000 -0.90735 D31 1.24258 -0.00000 0.00000 -0.00000 -0.00000 1.24258 D32 -2.99008 -0.00000 0.00000 -0.00000 -0.00000 -2.99008 D33 -2.96869 -0.00000 0.00000 -0.00000 -0.00000 -2.96869 D34 -0.81876 -0.00000 0.00000 -0.00000 -0.00000 -0.81876 D35 1.23176 -0.00000 0.00000 -0.00000 -0.00000 1.23176 D36 1.18740 0.00000 0.00000 -0.00000 -0.00000 1.18739 D37 -2.94586 0.00000 0.00000 -0.00000 -0.00000 -2.94586 D38 -0.89533 -0.00000 0.00000 -0.00000 -0.00000 -0.89534 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89685 0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 -0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25176 -0.00000 0.00000 -0.00000 -0.00000 1.25175 D44 -0.85137 0.00000 0.00000 -0.00000 -0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03353 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00000 -0.00000 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00001 -0.00001 1.85418 D64 -1.27730 -0.00000 0.00000 -0.00001 -0.00001 -1.27730 D65 -2.27058 -0.00000 0.00000 -0.00001 -0.00001 -2.27059 D66 0.88112 -0.00000 0.00000 -0.00001 -0.00001 0.88111 D67 -0.17737 -0.00000 0.00000 -0.00001 -0.00001 -0.17738 D68 2.97433 -0.00000 0.00000 -0.00001 -0.00001 2.97432 D69 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D70 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D71 -3.13692 -0.00000 0.00000 0.00000 0.00000 -3.13692 D72 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D73 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D74 0.00607 0.00000 0.00000 0.00000 0.00000 0.00607 D75 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D76 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D79 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D80 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D81 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03548 -0.00000 0.00000 -0.00002 -0.00002 -3.03550 D90 0.10636 -0.00000 0.00000 -0.00002 -0.00002 0.10633 D91 0.11191 -0.00000 0.00000 -0.00003 -0.00003 0.11189 D92 -3.02944 -0.00000 0.00000 -0.00003 -0.00003 -3.02946 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.795888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591609 2.605002 2 9 0 -3.552944 -0.920462 1.743592 3 9 0 -6.929923 -0.948425 -1.487235 4 8 0 -0.781896 0.294414 -1.226489 5 7 0 -2.161057 1.985834 0.795434 6 7 0 1.557125 -1.052896 0.243440 7 7 0 -1.950197 2.721886 -0.316278 8 7 0 -3.767419 3.465814 0.787345 9 7 0 8.635617 0.817392 -1.739851 10 6 0 -1.499675 -0.194221 -0.122508 11 6 0 -0.867838 -1.558420 0.270551 12 6 0 -1.360723 0.809224 1.041899 13 6 0 -2.968094 -0.399479 -0.485020 14 6 0 -0.773108 -2.485085 -0.938211 15 6 0 0.485780 -1.379689 0.890910 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409840 -0.237385 -1.795167 18 6 0 2.648443 -0.944549 1.073024 19 6 0 -5.262025 -0.945827 0.152876 20 6 0 -4.739058 -0.419184 -2.150579 21 6 0 -3.254295 2.433112 1.428336 22 6 0 2.387834 -1.199243 2.391995 23 6 0 -5.642916 -0.770318 -1.165503 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938431 3.596716 -0.272032 26 6 0 5.117091 -0.566002 1.250333 27 6 0 4.007934 -0.215494 -0.858621 28 6 0 6.324077 -0.208060 0.682064 29 6 0 5.210736 0.143257 -1.437240 30 6 0 6.377870 0.149749 -0.668846 31 6 0 7.623601 0.518313 -1.260304 32 1 0 -1.528120 -1.995593 1.020877 33 1 0 -0.314391 1.100778 1.115774 34 1 0 -1.681951 0.381176 1.986601 35 1 0 -0.089568 -2.061803 -1.669585 36 1 0 -1.750881 -2.614195 -1.399434 37 1 0 -0.400402 -3.461564 -0.634115 38 1 0 -1.004132 1.236124 -1.314556 39 1 0 -2.679874 0.031765 -2.543816 40 1 0 -5.973355 -1.216771 0.917389 41 1 0 -5.075835 -0.292624 -3.168447 42 1 0 -3.625306 1.984705 2.334762 43 1 0 3.061754 -1.176696 3.230775 44 1 0 -3.056506 4.353972 -1.028581 45 1 0 5.093233 -0.849721 2.293128 46 1 0 3.098800 -0.222843 -1.441278 47 1 0 7.227961 -0.206435 1.273758 48 1 0 5.254351 0.419872 -2.480748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532005 4.239813 6.277808 0.000000 5 N 4.945817 3.359004 6.046696 2.975090 0.000000 6 N 2.557870 5.327363 8.662340 3.073590 4.833576 7 N 5.861026 4.480911 6.296030 2.843595 1.349866 8 N 7.011079 4.494422 5.887329 4.798609 2.184217 9 N 9.332587 12.795137 15.667418 9.445984 11.151731 10 C 3.792993 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549691 2.879239 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824993 14 C 3.953193 4.167446 6.369390 2.794423 4.992099 15 C 1.745062 4.153221 7.799629 2.982114 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638749 19 C 6.511298 2.334947 2.339200 4.848959 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787851 3.381573 5.783216 4.211280 1.340071 22 C 1.711849 5.982556 10.096135 5.037026 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057441 5.101445 6.625331 25 C 6.977952 4.984502 6.169848 4.057934 2.082963 26 C 4.699757 8.691286 12.360060 6.455464 7.725946 27 C 4.959937 8.027164 10.980394 4.830922 6.755605 28 C 6.070184 9.959413 13.450744 7.374952 8.764903 29 C 6.275320 9.383564 12.189744 5.998242 7.919802 30 C 6.752023 10.275518 13.378083 7.182907 8.855993 31 C 8.175698 11.662273 14.629008 8.408547 10.105405 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250915 3.868823 7.398659 2.520909 2.072708 34 H 3.180732 2.292145 6.432464 3.337899 2.055078 35 H 4.378751 4.994738 6.932771 2.495478 5.172113 36 H 4.823062 3.999347 5.441046 3.070643 5.113312 37 H 3.908742 4.695659 7.048286 3.821494 5.900650 38 H 5.136573 4.527646 6.317995 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903606 40 H 6.927743 2.574646 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646000 2.965589 5.842209 4.860511 2.124513 43 H 2.444681 6.784658 11.051938 6.066714 6.573449 44 H 7.932850 5.979218 6.582487 4.657578 3.120407 45 H 4.431689 8.663912 12.603855 6.943623 7.931468 46 H 4.881841 7.407818 10.055042 3.920904 6.127579 47 H 6.771004 10.814734 14.443660 8.405944 9.653419 48 H 7.094601 9.859512 12.301050 6.166456 8.256748 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004665 2.252489 0.000000 9 N 7.585280 10.849568 12.931982 0.000000 10 C 3.196133 2.957058 4.400721 10.313259 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552305 2.418760 3.593668 10.376176 1.543390 13 C 4.629818 3.287478 4.147085 11.734628 1.526369 14 C 2.979505 5.374466 6.881616 10.003654 2.537978 15 C 1.293751 4.920793 6.448203 8.841262 2.524754 16 C 5.497832 4.074244 4.237536 12.850930 2.558710 17 C 5.430628 3.615931 4.528897 12.091677 2.539367 18 C 1.375108 6.043210 7.790775 6.845653 4.381685 19 C 6.820592 4.963913 4.700955 14.136330 3.846561 20 C 6.765711 4.583528 4.966758 13.437997 3.828483 21 C 6.058547 2.197211 1.319333 12.410397 3.519472 22 C 2.308199 6.444262 7.888269 7.757176 4.737670 23 C 7.342041 5.152945 5.027516 14.378011 4.311168 24 C 2.445797 6.799601 8.708886 5.379374 5.489853 25 C 6.488037 1.320565 1.351530 11.993237 4.057533 26 C 3.731522 7.950537 9.767518 4.820270 6.767902 27 C 2.814648 6.664958 8.758844 4.822745 5.556624 28 C 4.861067 8.834301 10.739959 3.501492 7.865025 29 C 4.195753 7.693169 9.828297 3.503690 6.846314 30 C 5.051555 8.723353 10.772356 2.586546 7.903956 31 C 6.444538 9.869373 11.943029 1.159134 9.221521 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983597 2.711941 4.198173 9.398806 2.148316 34 H 3.948010 3.294560 3.911826 10.978567 2.193774 35 H 2.718301 5.308207 7.079381 9.188230 2.805301 36 H 4.009937 5.448552 6.768673 10.943995 2.747712 37 H 3.225477 6.382628 7.832363 10.058915 3.485065 38 H 3.771870 2.024620 4.126167 9.658208 1.926766 39 H 5.186275 3.568067 4.906330 11.371188 2.703085 40 H 7.562353 5.763745 5.177805 14.987355 4.705402 41 H 7.497676 5.195359 5.611248 13.830291 4.698548 42 H 6.360679 3.221403 2.146713 12.972869 3.912058 43 H 3.347149 7.273250 8.611669 7.729907 5.745990 44 H 7.220655 2.096426 2.142850 12.235974 4.891907 45 H 4.092256 8.317168 9.970074 5.620736 7.052050 46 H 2.429820 5.952261 8.106657 5.641594 4.783925 47 H 5.825498 9.764315 11.602602 3.480167 8.838627 48 H 4.822833 7.867001 10.067299 3.484238 7.180199 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480401 0.000000 16 C 3.169650 3.064034 1.389536 3.858306 4.479689 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376083 5.854066 4.257385 2.213509 19 C 4.438242 4.369293 2.442852 4.869308 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121451 21 C 4.792491 2.524273 3.430220 5.995456 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167893 6.493156 24 C 4.915216 5.508058 6.981464 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490048 6.151606 26 C 6.145262 6.625464 8.270997 6.570164 4.715964 27 C 5.181856 5.786580 6.988447 5.292990 4.101436 28 C 7.329152 7.760187 9.367133 7.627593 5.958359 29 C 6.539214 7.055049 8.251942 6.554662 5.483143 30 C 7.503373 7.952823 9.363893 7.625707 6.284008 31 C 8.874732 9.279162 10.659616 8.923501 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714708 1.085759 2.893526 4.194756 3.000040 35 H 2.150169 4.148588 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728595 38 H 3.215683 2.421216 2.687094 3.747320 3.731809 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157657 5.039497 3.415598 5.665195 6.461243 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750657 6.231084 5.504987 43 H 4.934606 5.319150 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210741 7.007646 45 H 6.334623 6.780208 8.538490 6.894195 4.845173 46 H 4.521984 5.207560 6.144333 4.512481 3.688532 47 H 8.268993 8.651637 10.348435 8.608261 6.854203 48 H 6.997462 7.504655 8.500757 6.866473 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188880 6.810076 4.132192 4.811314 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707101 1.466546 9.218338 9.076057 25 C 4.522073 4.152408 7.324303 5.119993 4.785253 26 C 9.082691 9.060442 2.503789 10.443885 10.427437 27 C 8.062450 7.476695 2.472042 9.353537 8.844236 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376130 8.636396 3.748345 10.648629 9.991176 30 C 10.406907 9.859906 4.259135 11.720183 11.229663 31 C 11.747968 11.072217 5.686526 13.045311 12.430078 32 H 2.760758 3.816054 4.307098 3.974604 4.780515 33 H 4.116627 4.454892 3.600496 5.440115 5.705876 34 H 2.947704 4.203568 4.620008 4.235613 5.206029 35 H 4.577518 3.790578 4.033220 5.596523 4.954524 36 H 3.410557 2.925403 5.315526 4.185839 3.783054 37 H 4.577637 4.560712 4.306407 5.530250 5.511777 38 H 3.955555 2.861755 4.878235 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337459 4.694723 7.037928 4.003435 5.209358 43 H 7.533539 8.247662 2.209210 8.877615 9.507127 44 H 5.391183 4.668303 8.064583 5.860719 5.183906 45 H 9.207920 9.454701 2.733980 10.574558 10.798419 46 H 7.297934 6.518270 2.654316 8.542097 7.872336 47 H 11.200140 11.071679 4.642962 12.561959 12.449132 48 H 9.711863 8.716089 4.613208 10.926814 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763976 8.793902 0.000000 24 C 7.855575 2.533940 9.729635 0.000000 25 C 2.084465 7.646396 5.213781 8.082022 0.000000 26 C 8.894182 3.025431 11.029767 1.398348 9.194414 27 C 8.061343 3.762844 9.671655 1.398261 7.945377 28 C 9.963830 4.404580 12.121822 2.416876 10.058861 29 C 9.225600 4.943089 10.895422 2.416971 8.927094 30 C 10.118820 5.206623 12.066172 2.792830 9.941454 31 C 11.367667 6.610790 13.329292 4.220241 11.045803 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771056 6.090846 4.616645 3.878311 34 H 2.644686 4.384657 5.191429 5.897548 4.125513 35 H 6.310061 4.835077 5.723784 4.810860 6.487527 36 H 5.977612 5.788435 4.313067 6.336925 6.423140 37 H 6.866266 4.695711 5.916852 5.335824 7.509462 38 H 3.744258 5.583455 5.056317 5.568236 3.225022 39 H 4.677009 7.180479 3.364922 7.309980 4.235177 40 H 4.579957 8.490244 2.155678 9.945890 5.813359 41 H 5.646066 9.351301 2.135780 9.736809 5.299498 42 H 1.077184 6.804311 4.890067 8.198341 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429551 44 H 3.124942 8.495845 5.741656 8.693359 1.076915 45 H 9.011441 2.729675 11.279775 2.155525 9.531971 46 H 7.459932 4.019056 8.763183 2.137852 7.239083 47 H 10.810587 5.065861 13.112110 3.397103 10.963984 48 H 9.577636 5.880653 11.040690 3.397268 9.060488 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683068 4.930852 6.780149 6.161311 6.991115 34 H 6.904072 6.389530 8.132988 7.699897 8.489150 35 H 6.154075 4.566842 7.078239 5.745389 6.907981 36 H 7.641034 6.261805 8.679117 7.487929 8.616830 37 H 6.509850 5.479124 7.585265 6.717485 7.680349 38 H 6.877186 5.237927 7.731417 6.311418 7.489400 39 H 8.691694 6.901289 9.567390 7.968605 9.250522 40 H 11.114510 10.187389 12.340977 11.509902 12.527421 41 H 11.112880 9.373159 12.032938 10.440336 11.731627 42 H 9.171237 8.561829 10.321330 9.782360 10.604351 43 H 2.918820 4.306081 4.251698 5.305729 5.288018 44 H 9.808531 8.415178 10.570420 9.286787 10.335007 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306427 3.327110 0.000000 34 H 9.856698 2.570081 1.773806 0.000000 35 H 8.143555 3.051623 4.220271 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521309 1.771463 37 H 8.978650 2.481898 4.887175 4.824642 1.768657 38 H 8.657712 4.021543 2.529934 3.476782 3.440755 39 H 10.394504 4.259548 4.486746 4.652162 3.443398 40 H 13.879123 4.514131 6.118354 4.702425 6.482704 41 H 12.867568 5.747766 6.554958 6.208621 5.499039 42 H 11.900114 4.686924 3.637226 2.543452 6.701527 43 H 6.622182 5.159572 4.588951 5.145645 5.893028 44 H 11.350360 6.844941 4.764528 5.173377 7.097590 45 H 4.571778 6.839149 5.867965 6.892908 6.635787 46 H 4.588670 5.532923 4.465462 5.913608 3.687762 47 H 2.665194 8.940581 7.656425 8.957676 8.102586 48 H 2.666931 8.006107 6.664044 8.250514 5.947618 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784952 0.000000 39 H 3.028819 4.587625 2.402013 0.000000 40 H 5.014952 6.205164 5.974232 4.938198 0.000000 41 H 4.424299 6.190694 4.727869 2.497203 4.284116 42 H 6.213499 6.991144 4.555046 5.339320 4.215653 43 H 6.831303 5.669614 6.558442 8.232409 9.326658 44 H 7.099123 8.263964 3.743661 4.595570 6.582400 45 H 7.974351 6.750593 7.385391 9.197512 11.157811 46 H 5.407377 4.835829 4.356454 5.888419 9.426303 47 H 9.672790 8.510450 8.749155 10.620536 13.244716 48 H 7.710258 7.102945 6.418324 7.943961 11.844294 41 42 43 44 45 41 H 0.000000 42 H 6.129892 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499780 4.153195 9.282430 0.000000 45 H 11.556345 9.167804 2.261195 10.224012 0.000000 46 H 8.355396 8.021554 4.768573 7.681494 4.279781 47 H 13.081438 11.122959 4.704105 11.483394 2.451529 48 H 10.377539 10.221846 6.322816 9.308935 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686501846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288172533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1673. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2306 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1673. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000413 -0.000003378 -0.000002043 2 9 0.000000177 -0.000003823 -0.000001305 3 9 0.000000450 -0.000000409 -0.000001647 4 8 -0.000000119 0.000001461 0.000000559 5 7 -0.000000598 -0.000001958 0.000002674 6 7 0.000000439 0.000000289 -0.000001293 7 7 -0.000000990 -0.000000161 0.000003876 8 7 -0.000001295 -0.000002337 0.000004813 9 7 -0.000000150 0.000005675 0.000001848 10 6 0.000000056 -0.000000354 -0.000000212 11 6 0.000000542 -0.000000743 -0.000002205 12 6 -0.000000398 -0.000002011 0.000001189 13 6 0.000000227 -0.000000369 -0.000000595 14 6 0.000000925 0.000001079 -0.000003422 15 6 0.000000281 -0.000001193 -0.000001733 16 6 0.000000158 -0.000002088 -0.000001212 17 6 0.000000108 0.000001315 -0.000000485 18 6 0.000000361 -0.000000538 -0.000000861 19 6 0.000000221 -0.000002150 -0.000001608 20 6 0.000000252 0.000001332 -0.000000728 21 6 -0.000001251 -0.000003086 0.000003399 22 6 0.000000249 -0.000002580 -0.000001540 23 6 0.000000321 -0.000000409 -0.000001295 24 6 0.000000107 0.000000726 -0.000000385 25 6 -0.000001389 -0.000000964 0.000005204 26 6 -0.000000012 0.000000075 -0.000000379 27 6 0.000000063 0.000002656 0.000000263 28 6 -0.000000019 0.000001317 0.000000280 29 6 -0.000000018 0.000003992 0.000000671 30 6 0.000000010 0.000003291 0.000000827 31 6 -0.000000197 0.000004581 0.000001440 32 1 0.000000595 -0.000002023 -0.000002777 33 1 -0.000000507 -0.000001701 0.000001689 34 1 -0.000000297 -0.000003467 0.000000639 35 1 0.000000841 0.000002369 -0.000002809 36 1 0.000000994 0.000001353 -0.000003705 37 1 0.000001284 0.000000748 -0.000004814 38 1 -0.000000402 0.000001513 0.000001874 39 1 0.000000138 0.000002647 0.000000017 40 1 0.000000354 -0.000003495 -0.000001977 41 1 0.000000290 0.000002660 -0.000000576 42 1 -0.000000953 -0.000004749 0.000002842 43 1 0.000000127 -0.000003507 -0.000001387 44 1 -0.000001562 0.000000315 0.000006215 45 1 0.000000127 -0.000001429 -0.000000760 46 1 0.000000116 0.000003218 0.000000026 47 1 -0.000000047 0.000000813 0.000000313 48 1 -0.000000022 0.000005495 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001975 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 0.000000050 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= -2.23D-11 DEPred=-2.80D-12 R= 7.97D+00 Trust test= 7.97D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00257 0.00359 0.00402 0.00580 Eigenvalues --- 0.00834 0.00925 0.01119 0.01436 0.01593 Eigenvalues --- 0.01745 0.01850 0.01923 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02199 0.02222 0.02226 Eigenvalues --- 0.02236 0.02241 0.02255 0.02268 0.02287 Eigenvalues --- 0.02290 0.02316 0.02319 0.02330 0.02406 Eigenvalues --- 0.02471 0.02526 0.02624 0.03127 0.03998 Eigenvalues --- 0.04920 0.05137 0.05481 0.05585 0.05682 Eigenvalues --- 0.05764 0.05874 0.06057 0.06343 0.06805 Eigenvalues --- 0.07858 0.08246 0.08531 0.09313 0.12947 Eigenvalues --- 0.15060 0.15295 0.15758 0.15980 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16014 0.16064 0.16247 0.16795 0.17175 Eigenvalues --- 0.17959 0.19253 0.20025 0.21943 0.22090 Eigenvalues --- 0.22336 0.22992 0.23244 0.23999 0.24071 Eigenvalues --- 0.24510 0.24844 0.24866 0.24997 0.25045 Eigenvalues --- 0.25174 0.25606 0.25826 0.25962 0.27466 Eigenvalues --- 0.28433 0.28507 0.29643 0.30292 0.32164 Eigenvalues --- 0.32733 0.33536 0.34183 0.34864 0.34969 Eigenvalues --- 0.34996 0.35102 0.35250 0.35358 0.35858 Eigenvalues --- 0.35917 0.35940 0.35977 0.36039 0.36086 Eigenvalues --- 0.36139 0.36178 0.36428 0.36511 0.36594 Eigenvalues --- 0.37143 0.41412 0.42133 0.42916 0.43231 Eigenvalues --- 0.43736 0.44100 0.45008 0.46143 0.46476 Eigenvalues --- 0.47008 0.47282 0.47802 0.48071 0.48421 Eigenvalues --- 0.49007 0.49081 0.49587 0.51126 0.52910 Eigenvalues --- 0.53687 0.54357 0.55778 0.57079 0.60716 Eigenvalues --- 0.63704 0.66189 1.28996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.96740129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73249479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.123735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591641 2.605007 2 9 0 -3.552937 -0.920436 1.743607 3 9 0 -6.929931 -0.948416 -1.487206 4 8 0 -0.781896 0.294384 -1.226503 5 7 0 -2.161030 1.985839 0.795406 6 7 0 1.557118 -1.052903 0.243449 7 7 0 -1.950159 2.721880 -0.316311 8 7 0 -3.767390 3.465820 0.787289 9 7 0 8.635590 0.817461 -1.739838 10 6 0 -1.499672 -0.194233 -0.122512 11 6 0 -0.867844 -1.558433 0.270558 12 6 0 -1.360705 0.809225 1.041882 13 6 0 -2.968094 -0.399484 -0.485014 14 6 0 -0.773117 -2.485107 -0.938197 15 6 0 0.485775 -1.379704 0.890918 16 6 0 -3.928622 -0.755488 0.453846 17 6 0 -3.409845 -0.237403 -1.795161 18 6 0 2.648437 -0.944563 1.073031 19 6 0 -5.262026 -0.945809 0.152899 20 6 0 -4.739066 -0.419197 -2.150565 21 6 0 -3.254273 2.433123 1.428293 22 6 0 2.387832 -1.199274 2.392000 23 6 0 -5.642921 -0.770313 -1.165481 24 6 0 3.942542 -0.573193 0.491539 25 6 0 -2.938394 3.596710 -0.272083 26 6 0 5.117096 -0.566073 1.250320 27 6 0 4.007906 -0.215411 -0.858592 28 6 0 6.324077 -0.208113 0.682052 29 6 0 5.210703 0.143359 -1.437209 30 6 0 6.377852 0.149784 -0.668835 31 6 0 7.623578 0.518367 -1.260291 32 1 0 -1.528129 -1.995596 1.020887 33 1 0 -0.314370 1.100772 1.115744 34 1 0 -1.681928 0.381193 1.986592 35 1 0 -0.089574 -2.061833 -1.669573 36 1 0 -1.750890 -2.614216 -1.399420 37 1 0 -0.400416 -3.461586 -0.634094 38 1 0 -1.004117 1.236097 -1.314574 39 1 0 -2.679880 0.031732 -2.543817 40 1 0 -5.973354 -1.216739 0.917418 41 1 0 -5.075846 -0.292649 -3.168433 42 1 0 -3.625293 1.984722 2.334719 43 1 0 3.061754 -1.176730 3.230778 44 1 0 -3.056462 4.353961 -1.028638 45 1 0 5.093252 -0.849864 2.293095 46 1 0 3.098761 -0.222708 -1.441232 47 1 0 7.227972 -0.206543 1.273729 48 1 0 5.254304 0.420042 -2.480699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532021 4.239813 6.277806 0.000000 5 N 4.945839 3.359006 6.046700 2.975087 0.000000 6 N 2.557870 5.327353 8.662337 3.073585 4.833552 7 N 5.861046 4.480918 6.296046 2.843593 1.349866 8 N 7.011103 4.494416 5.887314 4.798597 2.184217 9 N 9.332587 12.795112 15.667406 9.445961 11.151662 10 C 3.793004 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549711 2.879241 6.364108 2.397009 1.444192 13 C 4.968305 2.362241 4.123332 2.410543 2.824994 14 C 3.953186 4.167454 6.369395 2.794417 4.992097 15 C 1.745063 4.153216 7.799627 2.982119 4.282707 16 C 5.203666 1.353452 3.579491 3.718560 3.279621 17 C 6.194922 3.606923 3.604356 2.740854 3.635021 18 C 2.534962 6.237572 9.914634 4.311616 5.638733 19 C 6.511296 2.334948 2.339200 4.848958 4.315501 20 C 7.345608 4.101550 2.349470 4.125806 4.594476 21 C 5.787875 3.381565 5.783199 4.211269 1.340071 22 C 1.711849 5.982550 10.096132 5.037038 5.778079 23 C 7.454658 3.585159 1.338515 4.976632 4.854381 24 C 3.973770 7.607264 11.057436 5.101438 6.625298 25 C 6.977974 4.984503 6.169851 4.057925 2.082963 26 C 4.699759 8.691282 12.360060 6.455474 7.725950 27 C 4.959935 8.027133 10.980380 4.830886 6.755515 28 C 6.070185 9.959404 13.450742 7.374954 8.764891 29 C 6.275318 9.383531 12.189728 5.998205 7.919706 30 C 6.752023 10.275496 13.378074 7.182889 8.855936 31 C 8.175698 11.662249 14.628997 8.408526 10.105341 32 H 2.792024 2.403777 6.047031 3.294182 4.037726 33 H 3.250945 3.868826 7.398660 2.520905 2.072707 34 H 3.180746 2.292151 6.432470 3.337899 2.055080 35 H 4.378745 4.994745 6.932780 2.495472 5.172107 36 H 4.823056 3.999361 5.441054 3.070635 5.113313 37 H 3.908728 4.695669 7.048290 3.821490 5.900650 38 H 5.136588 4.527648 6.318003 0.971577 2.520431 39 H 6.388167 4.477819 4.487767 2.325219 3.903606 40 H 6.927739 2.574645 2.601779 5.816453 4.980482 41 H 8.293887 5.180879 2.587313 4.749074 5.422147 42 H 5.646022 2.965567 5.842178 4.860498 2.124512 43 H 2.444681 6.784652 11.051935 6.066727 6.573458 44 H 7.932872 5.979221 6.582495 4.657570 3.120406 45 H 4.431693 8.663920 12.603861 6.943648 7.931512 46 H 4.881835 7.407774 10.055020 3.920841 6.127449 47 H 6.771007 10.814733 14.443662 8.405955 9.653429 48 H 7.094598 9.859470 12.301028 6.166402 8.256619 6 7 8 9 10 6 N 0.000000 7 N 5.182983 0.000000 8 N 7.004641 2.252489 0.000000 9 N 7.585279 10.849485 12.931902 0.000000 10 C 3.196123 2.957061 4.400712 10.313234 0.000000 11 C 2.477243 4.453864 5.823873 10.000091 1.553948 12 C 3.552282 2.418759 3.593668 10.376124 1.543390 13 C 4.629812 3.287487 4.147072 11.734608 1.526368 14 C 2.979512 5.374466 6.881606 10.003667 2.537977 15 C 1.293751 4.920790 6.448198 8.841261 2.524753 16 C 5.497824 4.074254 4.237525 12.850909 2.558710 17 C 5.430625 3.615942 4.528879 12.091663 2.539366 18 C 1.375108 6.043192 7.790762 6.845652 4.381681 19 C 6.820586 4.963927 4.700943 14.136312 3.846561 20 C 6.765708 4.583541 4.966739 13.437985 3.828483 21 C 6.058524 2.197211 1.319333 12.410329 3.519463 22 C 2.308199 6.444266 7.888280 7.757176 4.737675 23 C 7.342037 5.152960 5.027500 14.377997 4.311168 24 C 2.445796 6.799563 8.708855 5.379374 5.489841 25 C 6.488012 1.320565 1.351530 11.993150 4.057529 26 C 3.731519 7.950538 9.767530 4.820271 6.767905 27 C 2.814649 6.664855 8.758745 4.822746 5.556588 28 C 4.861064 8.834284 10.739952 3.501492 7.865022 29 C 4.195752 7.693058 9.828189 3.503691 6.846278 30 C 5.051553 8.723286 10.772294 2.586546 7.903935 31 C 6.444537 9.869296 11.942957 1.159134 9.221498 32 H 3.318408 4.921462 5.907277 10.901196 2.133795 33 H 2.983568 2.711933 4.198176 9.398744 2.148315 34 H 3.947986 3.294561 3.911829 10.978515 2.193776 35 H 2.718306 5.308202 7.079368 9.188240 2.805299 36 H 4.009942 5.448555 6.768663 10.944005 2.747712 37 H 3.225489 6.382628 7.832356 10.058942 3.485065 38 H 3.771854 2.024617 4.126157 9.658161 1.926767 39 H 5.186273 3.568076 4.906313 11.371174 2.703085 40 H 7.562346 5.763758 5.177796 14.987336 4.705402 41 H 7.497675 5.195373 5.611228 13.830282 4.698547 42 H 6.360657 3.221403 2.146714 12.972808 3.912044 43 H 3.347148 7.273258 8.611685 7.729908 5.745995 44 H 7.220630 2.096426 2.142849 12.235878 4.891904 45 H 4.092251 8.317211 9.970133 5.620737 7.052067 46 H 2.429822 5.952112 8.106514 5.641595 4.783870 47 H 5.825495 9.764322 11.602623 3.480166 8.838631 48 H 4.822834 7.866850 10.067148 3.484238 7.180151 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888264 3.061556 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169650 3.064036 1.389536 3.858313 4.479685 17 C 3.531867 3.652838 1.392085 3.569159 4.867826 18 C 3.658556 4.376067 5.854062 4.257387 2.213509 19 C 4.438242 4.369296 2.442853 4.869316 5.811209 20 C 4.705959 4.807709 2.431211 4.633203 6.121450 21 C 4.792485 2.524274 3.430205 5.995448 5.367903 22 C 3.902427 4.461885 6.132114 4.768142 2.429738 23 C 5.048238 5.069988 2.784825 5.167898 6.493154 24 C 4.915215 5.508029 6.981455 5.285546 3.572002 25 C 5.581858 3.462034 4.001973 6.490041 6.151602 26 C 6.145259 6.625465 8.270999 6.570152 4.715962 27 C 5.181855 5.786507 6.988421 5.293018 4.101435 28 C 7.329149 7.760176 9.367130 7.627587 5.958358 29 C 6.539212 7.054975 8.251914 6.554689 5.483142 30 C 7.503370 7.952778 9.363877 7.625717 6.284006 31 C 8.874730 9.279113 10.659597 8.923513 7.692763 32 H 1.090909 2.809893 2.624654 2.155847 2.109982 33 H 2.844652 1.088702 3.443174 4.157842 2.616016 34 H 2.714711 1.085759 2.893530 4.194759 3.000033 35 H 2.150168 4.148583 3.528805 1.086877 2.711538 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687311 3.998958 1.088529 2.728594 38 H 3.215682 2.421211 2.687099 3.747317 3.731808 39 H 3.705780 3.898968 2.123131 3.542349 4.879644 40 H 5.157656 5.039500 3.415598 5.665204 6.461239 41 H 5.579978 5.722164 3.413908 5.319239 6.970771 42 H 4.941481 2.860346 3.750632 6.231072 5.504980 43 H 4.934606 5.319156 7.125327 5.813643 3.485945 44 H 6.436953 4.441598 4.785245 7.210734 7.007642 45 H 6.334618 6.780241 8.538503 6.894168 4.845171 46 H 4.521984 5.207454 6.144293 4.512531 3.688531 47 H 8.268990 8.651642 10.348438 8.608246 6.854201 48 H 6.997461 7.504558 8.500718 6.866513 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608847 6.740132 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401696 4.188862 6.810063 4.132177 4.811295 22 C 6.622008 7.215994 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589990 1.383475 1.382255 24 C 7.873365 7.707097 1.466545 9.218329 9.076053 25 C 4.522074 4.152404 7.324287 5.119996 4.785251 26 C 9.082690 9.060446 2.503789 10.443883 10.427440 27 C 8.062423 7.476676 2.472040 9.353515 8.844221 28 C 10.269837 10.044236 3.769025 11.621618 11.421970 29 C 9.376102 8.636374 3.748344 10.648605 9.991159 30 C 10.406889 9.859895 4.259134 11.720168 11.229654 31 C 11.747949 11.072203 5.686526 13.045294 12.430067 32 H 2.760756 3.816048 4.307099 3.974600 4.780507 33 H 4.116629 4.454890 3.600478 5.440117 5.705875 34 H 2.947709 4.203572 4.619988 4.235619 5.206033 35 H 4.577525 3.790583 4.033221 5.596532 4.954531 36 H 3.410569 2.925403 5.315528 4.185852 3.783056 37 H 4.577644 4.560713 4.306412 5.530257 5.511778 38 H 3.955559 2.861764 4.878226 5.004396 4.169978 39 H 3.341415 1.079707 6.513501 3.859449 2.144349 40 H 2.146760 3.858597 8.627490 1.078833 3.401773 41 H 3.827694 2.159742 8.836264 3.390063 1.079579 42 H 3.337431 4.694696 7.037916 4.003405 5.209327 43 H 7.533536 8.247666 2.209210 8.877611 9.507128 44 H 5.391186 4.668303 8.064567 5.860726 5.183909 45 H 9.207929 9.454713 2.733979 10.574565 10.798428 46 H 7.297896 6.518238 2.654314 8.542066 7.872311 47 H 11.200141 11.071684 4.642962 12.561960 12.449137 48 H 9.711826 8.716058 4.613207 10.926783 10.033980 21 22 23 24 25 21 C 0.000000 22 C 6.779114 0.000000 23 C 4.763959 8.793900 0.000000 24 C 7.855545 2.533940 9.729629 0.000000 25 C 2.084464 7.646403 5.213782 8.081986 0.000000 26 C 8.894192 3.025435 11.029767 1.398347 9.194421 27 C 8.061254 3.762841 9.671638 1.398261 7.945272 28 C 9.963824 4.404582 12.121820 2.416876 10.058848 29 C 9.225505 4.943086 10.895403 2.416971 8.926978 30 C 10.118765 5.206623 12.066160 2.792830 9.941386 31 C 11.367604 6.610790 13.329279 4.220241 11.045723 32 H 4.770650 4.224788 4.817991 5.677295 5.910542 33 H 3.242819 3.771065 6.090847 4.616610 3.878308 34 H 2.644690 4.384652 5.191435 5.897516 4.125515 35 H 6.310049 4.835072 5.723793 4.810864 6.487516 36 H 5.977604 5.788432 4.313075 6.336929 6.423134 37 H 6.866261 4.695703 5.916856 5.335836 7.509456 38 H 3.744248 5.583461 5.056325 5.568214 3.225013 39 H 4.676992 7.180485 3.364923 7.309978 4.235171 40 H 4.579944 8.490237 2.155678 9.945879 5.813363 41 H 5.646047 9.351303 2.135780 9.736807 5.299496 42 H 1.077185 6.804321 4.890035 8.198315 3.140979 43 H 7.494810 1.076210 9.760309 2.939979 8.429563 44 H 3.124941 8.495853 5.741662 8.693322 1.076914 45 H 9.011496 2.729682 11.279782 2.155525 9.532025 46 H 7.459802 4.019050 8.763157 2.137852 7.238930 47 H 10.810605 5.065866 13.112112 3.397103 10.963999 48 H 9.577505 5.880649 11.040664 3.397268 9.060326 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683071 4.930761 6.780136 6.161221 6.991061 34 H 6.904066 6.389462 8.132971 7.699827 8.489104 35 H 6.154062 4.566871 7.078230 5.745416 6.907990 36 H 7.641023 6.261828 8.679110 7.487952 8.616838 37 H 6.509834 5.479175 7.585258 6.717535 7.680372 38 H 6.877190 5.237860 7.731410 6.311348 7.489361 39 H 8.691701 6.901271 9.567392 7.968585 9.250513 40 H 11.114507 10.187366 12.340970 11.509877 12.527405 41 H 11.112884 9.373147 12.032940 10.440323 11.731621 42 H 9.171250 8.561749 10.321327 9.782274 10.604302 43 H 2.918827 4.306075 4.251703 5.305725 5.288018 44 H 9.808538 8.415068 10.570407 9.286664 10.334933 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142088 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306368 3.327117 0.000000 34 H 9.856648 2.570091 1.773806 0.000000 35 H 8.143565 3.051623 4.220260 4.676698 0.000000 36 H 9.884992 2.508027 4.710709 4.521317 1.771463 37 H 8.978676 2.481900 4.887172 4.824647 1.768657 38 H 8.657667 4.021543 2.529923 3.476778 3.440749 39 H 10.394493 4.259542 4.486744 4.652165 3.443400 40 H 13.879105 4.514127 6.118357 4.702431 6.482714 41 H 12.867561 5.747758 6.554956 6.208625 5.499046 42 H 11.900058 4.686916 3.637235 2.543455 6.701512 43 H 6.622182 5.159573 4.588964 5.145642 5.893023 44 H 11.350273 6.844942 4.764523 5.173378 7.097579 45 H 4.571779 6.839145 5.868007 6.892931 6.635758 46 H 4.588671 5.532927 4.465332 5.913515 3.687818 47 H 2.665194 8.940579 7.656432 8.957674 8.102568 48 H 2.666931 8.006111 6.663927 8.250425 5.947660 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784949 0.000000 39 H 3.028813 4.587621 2.402022 0.000000 40 H 5.014966 6.205173 5.974237 4.938198 0.000000 41 H 4.424298 6.190694 4.727878 2.497203 4.284116 42 H 6.213486 6.991134 4.555034 5.339296 4.215624 43 H 6.831299 5.669606 6.558450 8.232417 9.326650 44 H 7.099118 8.263959 3.743655 4.595567 6.582408 45 H 7.974327 6.750549 7.385420 9.197527 11.157815 46 H 5.407418 4.835912 4.356347 5.888389 9.426272 47 H 9.672775 8.510429 8.749161 10.620544 13.244715 48 H 7.710293 7.103016 6.418226 7.943931 11.844263 41 42 43 44 45 41 H 0.000000 42 H 6.129862 0.000000 43 H 10.389997 7.450791 0.000000 44 H 5.499783 4.153195 9.282442 0.000000 45 H 11.556355 9.167858 2.261211 10.224067 0.000000 46 H 8.355376 8.021437 4.768565 7.681334 4.279780 47 H 13.081443 11.122981 4.704113 11.483409 2.451530 48 H 10.377519 10.221727 6.322810 9.308761 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3701009035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3302679489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000314 -0.000003566 -0.000002297 2 9 0.000000202 -0.000003744 -0.000001550 3 9 0.000000399 -0.000000420 -0.000001623 4 8 0.000000232 0.000001468 0.000000297 5 7 -0.000001033 -0.000001923 0.000002799 6 7 0.000000484 0.000000257 -0.000001338 7 7 -0.000001151 -0.000000344 0.000003881 8 7 -0.000001337 -0.000002808 0.000004693 9 7 -0.000000251 0.000005649 0.000001900 10 6 0.000000013 -0.000000445 -0.000000188 11 6 0.000000385 -0.000000494 -0.000002063 12 6 -0.000000370 -0.000001956 0.000001435 13 6 0.000000085 -0.000000387 -0.000000798 14 6 0.000000927 0.000000899 -0.000003589 15 6 0.000000410 -0.000001038 -0.000001444 16 6 0.000000026 -0.000002193 -0.000000877 17 6 0.000000261 0.000001297 -0.000000369 18 6 -0.000000068 -0.000000743 -0.000001087 19 6 0.000000557 -0.000002113 -0.000001353 20 6 0.000000126 0.000001274 -0.000000728 21 6 -0.000000809 -0.000003493 0.000003746 22 6 0.000000326 -0.000002425 -0.000001230 23 6 0.000000320 -0.000000341 -0.000001630 24 6 0.000000281 0.000000747 -0.000000310 25 6 -0.000001296 -0.000000244 0.000005197 26 6 0.000000266 0.000000096 -0.000000226 27 6 0.000000114 0.000002810 -0.000000290 28 6 -0.000000115 0.000001298 0.000000508 29 6 -0.000000045 0.000003906 0.000000741 30 6 0.000000005 0.000003371 0.000000585 31 6 -0.000000255 0.000004531 0.000001451 32 1 0.000000670 -0.000002064 -0.000002793 33 1 -0.000000474 -0.000001737 0.000001786 34 1 -0.000000402 -0.000003479 0.000000458 35 1 0.000000813 0.000002333 -0.000002790 36 1 0.000001044 0.000001376 -0.000003655 37 1 0.000001234 0.000000789 -0.000004808 38 1 -0.000000544 0.000001524 0.000001831 39 1 0.000000095 0.000002683 0.000000067 40 1 0.000000318 -0.000003514 -0.000001970 41 1 0.000000254 0.000002683 -0.000000633 42 1 -0.000000921 -0.000004483 0.000002695 43 1 0.000000216 -0.000003462 -0.000001303 44 1 -0.000001536 0.000000356 0.000006094 45 1 0.000000122 -0.000001387 -0.000000720 46 1 0.000000211 0.000003168 0.000000058 47 1 -0.000000035 0.000000835 0.000000384 48 1 -0.000000064 0.000005454 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001977 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 0.000000086 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= 5.14D-11 DEPred=-2.12D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00141 0.00276 0.00332 0.00380 0.00585 Eigenvalues --- 0.00830 0.00928 0.01101 0.01437 0.01599 Eigenvalues --- 0.01778 0.01849 0.01923 0.02105 0.02119 Eigenvalues --- 0.02179 0.02185 0.02196 0.02222 0.02226 Eigenvalues --- 0.02237 0.02242 0.02255 0.02267 0.02287 Eigenvalues --- 0.02293 0.02317 0.02320 0.02330 0.02408 Eigenvalues --- 0.02457 0.02526 0.02652 0.03122 0.04013 Eigenvalues --- 0.04922 0.05125 0.05469 0.05586 0.05681 Eigenvalues --- 0.05766 0.05873 0.06041 0.06342 0.06801 Eigenvalues --- 0.07852 0.08268 0.08512 0.09314 0.12954 Eigenvalues --- 0.15216 0.15270 0.15770 0.15982 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16013 0.16067 0.16248 0.16814 0.17190 Eigenvalues --- 0.18026 0.19248 0.20036 0.22081 0.22104 Eigenvalues --- 0.22339 0.23002 0.23277 0.24033 0.24091 Eigenvalues --- 0.24516 0.24870 0.24886 0.25013 0.25043 Eigenvalues --- 0.25188 0.25597 0.25909 0.25964 0.27493 Eigenvalues --- 0.28441 0.28460 0.29635 0.30410 0.32118 Eigenvalues --- 0.32714 0.33538 0.34184 0.34898 0.34971 Eigenvalues --- 0.35002 0.35129 0.35265 0.35375 0.35862 Eigenvalues --- 0.35922 0.35942 0.35982 0.36040 0.36103 Eigenvalues --- 0.36147 0.36177 0.36428 0.36512 0.36583 Eigenvalues --- 0.37119 0.41448 0.42144 0.42913 0.43307 Eigenvalues --- 0.43801 0.44057 0.45132 0.46142 0.46610 Eigenvalues --- 0.46993 0.47272 0.47861 0.48077 0.48426 Eigenvalues --- 0.48982 0.49127 0.49648 0.51144 0.52933 Eigenvalues --- 0.53674 0.54316 0.55841 0.57086 0.60579 Eigenvalues --- 0.63698 0.66168 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.89708299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46330 0.53670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 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 0.000026 0.000004 NO Predicted change in Energy=-2.704159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591623 2.605003 2 9 0 -3.552941 -0.920448 1.743599 3 9 0 -6.929927 -0.948421 -1.487222 4 8 0 -0.781896 0.294400 -1.226497 5 7 0 -2.161045 1.985836 0.795420 6 7 0 1.557122 -1.052899 0.243443 7 7 0 -1.950185 2.721880 -0.316297 8 7 0 -3.767402 3.465820 0.787325 9 7 0 8.635606 0.817424 -1.739843 10 6 0 -1.499673 -0.194226 -0.122511 11 6 0 -0.867841 -1.558426 0.270553 12 6 0 -1.360715 0.809225 1.041890 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773112 -2.485096 -0.938205 15 6 0 0.485778 -1.379696 0.890913 16 6 0 -3.928623 -0.755494 0.453838 17 6 0 -3.409842 -0.237395 -1.795166 18 6 0 2.648440 -0.944555 1.073026 19 6 0 -5.262026 -0.945818 0.152887 20 6 0 -4.739062 -0.419193 -2.150573 21 6 0 -3.254280 2.433120 1.428321 22 6 0 2.387833 -1.199256 2.391997 23 6 0 -5.642919 -0.770316 -1.165493 24 6 0 3.942547 -0.573193 0.491535 25 6 0 -2.938417 3.596713 -0.272054 26 6 0 5.117093 -0.566037 1.250327 27 6 0 4.007922 -0.215454 -0.858607 28 6 0 6.324078 -0.208086 0.682059 29 6 0 5.210722 0.143306 -1.437225 30 6 0 6.377862 0.149766 -0.668840 31 6 0 7.623591 0.518338 -1.260296 32 1 0 -1.528124 -1.995594 1.020881 33 1 0 -0.314381 1.100775 1.115759 34 1 0 -1.681940 0.381183 1.986595 35 1 0 -0.089570 -2.061818 -1.669580 36 1 0 -1.750885 -2.614205 -1.399428 37 1 0 -0.400409 -3.461575 -0.634105 38 1 0 -1.004129 1.236110 -1.314569 39 1 0 -2.679877 0.031747 -2.543818 40 1 0 -5.973355 -1.216754 0.917403 41 1 0 -5.075840 -0.292640 -3.168442 42 1 0 -3.625291 1.984720 2.334751 43 1 0 3.061753 -1.176709 3.230777 44 1 0 -3.056492 4.353965 -1.028607 45 1 0 5.093242 -0.849791 2.293112 46 1 0 3.098782 -0.222777 -1.441256 47 1 0 7.227966 -0.206488 1.273745 48 1 0 5.254330 0.419954 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945826 3.359003 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073589 4.833566 7 N 5.861036 4.480910 6.296031 2.843594 1.349866 8 N 7.011088 4.494418 5.887329 4.798607 2.184217 9 N 9.332587 12.795125 15.667413 9.445974 11.151700 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549699 2.879239 6.364106 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167451 6.369393 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282708 16 C 5.203665 1.353452 3.579491 3.718561 3.279618 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237578 9.914636 4.311615 5.638741 19 C 6.511297 2.334948 2.339200 4.848958 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787859 3.381570 5.783216 4.211279 1.340071 22 C 1.711849 5.982553 10.096133 5.037032 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607272 11.057439 5.101443 6.625316 25 C 6.977962 4.984499 6.169848 4.057932 2.082963 26 C 4.699758 8.691284 12.360060 6.455470 7.725949 27 C 4.959936 8.027150 10.980389 4.830906 6.755563 28 C 6.070184 9.959409 13.450744 7.374954 8.764899 29 C 6.275319 9.383549 12.189738 5.998225 7.919758 30 C 6.752023 10.275508 13.378080 7.182900 8.855967 31 C 8.175698 11.662262 14.629004 8.408538 10.105376 32 H 2.792024 2.403777 6.047034 3.294182 4.037723 33 H 3.250928 3.868823 7.398659 2.520908 2.072708 34 H 3.180738 2.292146 6.432466 3.337899 2.055079 35 H 4.378748 4.994743 6.932776 2.495476 5.172111 36 H 4.823059 3.999355 5.441050 3.070640 5.113313 37 H 3.908735 4.695664 7.048288 3.821493 5.900650 38 H 5.136582 4.527645 6.317995 0.971577 2.520436 39 H 6.388163 4.477819 4.487767 2.325220 3.903608 40 H 6.927741 2.574646 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749076 5.422147 42 H 5.646006 2.965585 5.842209 4.860510 2.124513 43 H 2.444681 6.784655 11.051936 6.066720 6.573452 44 H 7.932860 5.979216 6.582486 4.657576 3.120406 45 H 4.431690 8.663915 12.603858 6.943635 7.931490 46 H 4.881839 7.407798 10.055033 3.920875 6.127518 47 H 6.771005 10.814734 14.443661 8.405951 9.653425 48 H 7.094600 9.859493 12.301041 6.166432 8.256688 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004655 2.252489 0.000000 9 N 7.585279 10.849535 12.931945 0.000000 10 C 3.196129 2.957058 4.400720 10.313248 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552294 2.418760 3.593668 10.376152 1.543390 13 C 4.629816 3.287478 4.147084 11.734620 1.526369 14 C 2.979509 5.374465 6.881615 10.003661 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074243 4.237534 12.850921 2.558710 17 C 5.430627 3.615932 4.528897 12.091672 2.539367 18 C 1.375108 6.043205 7.790768 6.845652 4.381683 19 C 6.820590 4.963913 4.700953 14.136322 3.846561 20 C 6.765710 4.583530 4.966759 13.437993 3.828483 21 C 6.058536 2.197211 1.319333 12.410364 3.519471 22 C 2.308199 6.444266 7.888271 7.757175 4.737672 23 C 7.342039 5.152946 5.027515 14.378006 4.311168 24 C 2.445796 6.799587 8.708871 5.379374 5.489848 25 C 6.488028 1.320565 1.351530 11.993201 4.057532 26 C 3.731520 7.950543 9.767523 4.820271 6.767904 27 C 2.814649 6.664913 8.758798 4.822745 5.556608 28 C 4.861066 8.834299 10.739955 3.501492 7.865024 29 C 4.195753 7.693121 9.828247 3.503690 6.846298 30 C 5.051554 8.723327 10.772327 2.586546 7.903947 31 C 6.444538 9.869343 11.942995 1.159134 9.221510 32 H 3.318408 4.921458 5.907280 10.901196 2.133795 33 H 2.983584 2.711940 4.198174 9.398777 2.148315 34 H 3.947999 3.294560 3.911826 10.978543 2.193775 35 H 2.718303 5.308205 7.079380 9.188235 2.805301 36 H 4.009940 5.448551 6.768673 10.944001 2.747712 37 H 3.225483 6.382627 7.832363 10.058929 3.485065 38 H 3.771866 2.024619 4.126166 9.658191 1.926766 39 H 5.186274 3.568070 4.906331 11.371183 2.703085 40 H 7.562351 5.763744 5.177803 14.987347 4.705402 41 H 7.497676 5.195362 5.611249 13.830289 4.698548 42 H 6.360668 3.221403 2.146714 12.972836 3.912057 43 H 3.347148 7.273256 8.611672 7.729907 5.745992 44 H 7.220646 2.096426 2.142850 12.235936 4.891905 45 H 4.092253 8.317194 9.970100 5.620736 7.052058 46 H 2.429822 5.952194 8.106591 5.641594 4.783900 47 H 5.825496 9.764325 11.602611 3.480167 8.838630 48 H 4.822834 7.866934 10.067229 3.484238 7.180177 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858311 4.479687 17 C 3.531868 3.652838 1.392085 3.569158 4.867826 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167896 6.493155 24 C 4.915216 5.508044 6.981461 5.285543 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151605 26 C 6.145260 6.625465 8.270999 6.570158 4.715963 27 C 5.181856 5.786546 6.988436 5.293004 4.101436 28 C 7.329150 7.760182 9.367132 7.627590 5.958359 29 C 6.539213 7.055015 8.251930 6.554676 5.483143 30 C 7.503372 7.952802 9.363886 7.625712 6.284007 31 C 8.874732 9.279139 10.659608 8.923507 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714709 1.085759 2.893528 4.194757 3.000036 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747318 3.731811 39 H 3.705780 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039497 3.415598 5.665200 6.461241 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750656 6.231085 5.504983 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007646 45 H 6.334620 6.780224 8.538497 6.894182 4.845171 46 H 4.521985 5.207510 6.144315 4.512506 3.688532 47 H 8.268992 8.651640 10.348437 8.608254 6.854202 48 H 6.997463 7.504609 8.500740 6.866494 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740133 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188881 6.810068 4.132190 4.811315 22 C 6.622009 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707100 1.466545 9.218334 9.076056 25 C 4.522071 4.152408 7.324297 5.119992 4.785254 26 C 9.082691 9.060445 2.503789 10.443884 10.427439 27 C 8.062438 7.476687 2.472041 9.353527 8.844230 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376118 8.636387 3.748345 10.648619 9.991169 30 C 10.406899 9.859902 4.259134 11.720176 11.229660 31 C 11.747960 11.072212 5.686526 13.045304 12.430074 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116627 4.454892 3.600488 5.440115 5.705877 34 H 2.947705 4.203570 4.619998 4.235615 5.206031 35 H 4.577523 3.790580 4.033221 5.596529 4.954528 36 H 3.410564 2.925401 5.315527 4.185846 3.783054 37 H 4.577641 4.560711 4.306410 5.530254 5.511776 38 H 3.955554 2.861756 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337456 4.694723 7.037918 4.003434 5.209358 43 H 7.533537 8.247664 2.209210 8.877613 9.507127 44 H 5.391180 4.668304 8.064579 5.860717 5.183907 45 H 9.207924 9.454707 2.733980 10.574561 10.798423 46 H 7.297917 6.518256 2.654315 8.542083 7.872326 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711846 8.716076 4.613208 10.926801 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855559 2.533940 9.729633 0.000000 25 C 2.084465 7.646400 5.213780 8.082008 0.000000 26 C 8.894184 3.025432 11.029768 1.398347 9.194421 27 C 8.061300 3.762842 9.671648 1.398261 7.945331 28 C 9.963825 4.404580 12.121821 2.416876 10.058859 29 C 9.225555 4.943087 10.895414 2.416971 8.927044 30 C 10.118793 5.206623 12.066167 2.792830 9.941426 31 C 11.367636 6.610790 13.329287 4.220241 11.045770 32 H 4.770654 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771059 6.090846 4.616629 3.878311 34 H 2.644687 4.384654 5.191432 5.897533 4.125513 35 H 6.310060 4.835075 5.723789 4.810862 6.487525 36 H 5.977613 5.788434 4.313071 6.336927 6.423139 37 H 6.866267 4.695708 5.916854 5.335830 7.509460 38 H 3.744256 5.583462 5.056316 5.568231 3.225020 39 H 4.677010 7.180482 3.364922 7.309980 4.235178 40 H 4.579955 8.490241 2.155678 9.945886 5.813356 41 H 5.646067 9.351302 2.135780 9.736809 5.299500 42 H 1.077184 6.804310 4.890067 8.198325 3.140979 43 H 7.494798 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495850 5.741655 8.693346 1.076915 45 H 9.011464 2.729678 11.279779 2.155525 9.532000 46 H 7.459871 4.019054 8.763172 2.137852 7.239013 47 H 10.810593 5.065863 13.112112 3.397103 10.963995 48 H 9.577574 5.880651 11.040680 3.397268 9.060416 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683070 4.930809 6.780144 6.161269 6.991090 34 H 6.904069 6.389498 8.132981 7.699864 8.489129 35 H 6.154069 4.566857 7.078235 5.745403 6.907986 36 H 7.641029 6.261817 8.679114 7.487941 8.616834 37 H 6.509843 5.479150 7.585262 6.717511 7.680361 38 H 6.877193 5.237900 7.731419 6.311390 7.489387 39 H 8.691698 6.901282 9.567392 7.968597 9.250519 40 H 11.114509 10.187379 12.340974 11.509891 12.527414 41 H 11.112882 9.373155 12.032940 10.440331 11.731626 42 H 9.171238 8.561789 10.321323 9.782316 10.604324 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808539 8.415131 10.570420 9.286734 10.334978 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306399 3.327113 0.000000 34 H 9.856674 2.570085 1.773806 0.000000 35 H 8.143561 3.051623 4.220266 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521312 1.771463 37 H 8.978663 2.481899 4.887173 4.824643 1.768657 38 H 8.657696 4.021543 2.529933 3.476781 3.440753 39 H 10.394501 4.259545 4.486746 4.652163 3.443398 40 H 13.879116 4.514130 6.118355 4.702426 6.482710 41 H 12.867566 5.747762 6.554958 6.208623 5.499042 42 H 11.900083 4.686924 3.637227 2.543453 6.701526 43 H 6.622181 5.159572 4.588956 5.145643 5.893026 44 H 11.350325 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839147 5.867985 6.892919 6.635773 46 H 4.588670 5.532926 4.465400 5.913564 3.687790 47 H 2.665194 8.940580 7.656429 8.957675 8.102577 48 H 2.666931 8.006110 6.663989 8.250472 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028814 4.587622 2.402014 0.000000 40 H 5.014960 6.205169 5.974231 4.938198 0.000000 41 H 4.424297 6.190693 4.727870 2.497203 4.284116 42 H 6.213501 6.991144 4.555045 5.339320 4.215651 43 H 6.831301 5.669611 6.558450 8.232413 9.326654 44 H 7.099121 8.263963 3.743659 4.595571 6.582397 45 H 7.974339 6.750571 7.385410 9.197520 11.157813 46 H 5.407398 4.835870 4.356407 5.888406 9.426289 47 H 9.672783 8.510440 8.749164 10.620541 13.244716 48 H 7.710276 7.102981 6.418282 7.943949 11.844280 41 42 43 44 45 41 H 0.000000 42 H 6.129893 0.000000 43 H 10.389995 7.450775 0.000000 44 H 5.499782 4.153195 9.282437 0.000000 45 H 11.556350 9.167823 2.261202 10.224043 0.000000 46 H 8.355388 8.021498 4.768569 7.681422 4.279781 47 H 13.081442 11.122963 4.704108 11.483407 2.451530 48 H 10.377532 10.221788 6.322813 9.308859 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691845584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293516223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2889 1142. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000274 -0.000003472 -0.000002125 2 9 0.000000157 -0.000003781 -0.000001485 3 9 0.000000321 -0.000000425 -0.000001686 4 8 -0.000000095 0.000001511 0.000000544 5 7 -0.000000838 -0.000001889 0.000002830 6 7 0.000000121 0.000000178 -0.000001115 7 7 -0.000001042 -0.000000341 0.000004104 8 7 -0.000001458 -0.000002450 0.000004874 9 7 -0.000000308 0.000005636 0.000001934 10 6 -0.000000012 -0.000000409 -0.000000194 11 6 0.000000561 -0.000000687 -0.000002020 12 6 -0.000000412 -0.000001938 0.000001244 13 6 0.000000022 -0.000000436 -0.000000607 14 6 0.000000941 0.000001065 -0.000003441 15 6 0.000000504 -0.000001072 -0.000001907 16 6 0.000000316 -0.000002062 -0.000001250 17 6 0.000000279 0.000001308 -0.000000263 18 6 0.000000261 -0.000000528 -0.000001202 19 6 0.000000364 -0.000002146 -0.000001480 20 6 0.000000275 0.000001350 -0.000000826 21 6 -0.000000850 -0.000003381 0.000003374 22 6 0.000000258 -0.000002567 -0.000001332 23 6 0.000000314 -0.000000412 -0.000001251 24 6 0.000000107 0.000000747 -0.000000452 25 6 -0.000001298 -0.000000670 0.000005012 26 6 0.000000077 0.000000063 -0.000000312 27 6 0.000000086 0.000002709 0.000000113 28 6 0.000000019 0.000001315 0.000000332 29 6 -0.000000102 0.000003969 0.000000691 30 6 -0.000000152 0.000003272 0.000000820 31 6 0.000000113 0.000004659 0.000001275 32 1 0.000000660 -0.000001999 -0.000002838 33 1 -0.000000568 -0.000001721 0.000001710 34 1 -0.000000288 -0.000003425 0.000000532 35 1 0.000000807 0.000002332 -0.000002788 36 1 0.000001031 0.000001354 -0.000003695 37 1 0.000001264 0.000000764 -0.000004834 38 1 -0.000000373 0.000001468 0.000001842 39 1 0.000000100 0.000002644 0.000000017 40 1 0.000000333 -0.000003500 -0.000001983 41 1 0.000000256 0.000002668 -0.000000631 42 1 -0.000000934 -0.000004651 0.000002738 43 1 0.000000245 -0.000003499 -0.000001247 44 1 -0.000001582 0.000000377 0.000006165 45 1 0.000000127 -0.000001448 -0.000000689 46 1 0.000000153 0.000003213 0.000000061 47 1 -0.000000016 0.000000807 0.000000341 48 1 -0.000000021 0.000005499 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001976 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 0.000000049 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= -4.18D-11 DEPred=-2.70D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00140 0.00262 0.00362 0.00426 0.00576 Eigenvalues --- 0.00843 0.00928 0.01121 0.01446 0.01591 Eigenvalues --- 0.01758 0.01852 0.01923 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02199 0.02222 0.02226 Eigenvalues --- 0.02236 0.02242 0.02255 0.02269 0.02286 Eigenvalues --- 0.02291 0.02316 0.02320 0.02331 0.02408 Eigenvalues --- 0.02493 0.02526 0.02635 0.03108 0.03996 Eigenvalues --- 0.04920 0.05145 0.05532 0.05584 0.05683 Eigenvalues --- 0.05763 0.05883 0.06071 0.06356 0.06826 Eigenvalues --- 0.07856 0.08259 0.08552 0.09314 0.12949 Eigenvalues --- 0.15118 0.15280 0.15739 0.15980 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16015 0.16068 0.16251 0.16816 0.17165 Eigenvalues --- 0.17914 0.19239 0.20111 0.21939 0.22092 Eigenvalues --- 0.22324 0.22990 0.23250 0.23994 0.24086 Eigenvalues --- 0.24517 0.24847 0.24877 0.24994 0.25056 Eigenvalues --- 0.25181 0.25622 0.25872 0.25956 0.27486 Eigenvalues --- 0.28458 0.28533 0.29672 0.30344 0.32143 Eigenvalues --- 0.32740 0.33597 0.34205 0.34871 0.34968 Eigenvalues --- 0.34997 0.35104 0.35261 0.35349 0.35869 Eigenvalues --- 0.35920 0.35944 0.35981 0.36041 0.36093 Eigenvalues --- 0.36139 0.36184 0.36430 0.36519 0.36607 Eigenvalues --- 0.37160 0.41345 0.42132 0.42910 0.43192 Eigenvalues --- 0.43752 0.44076 0.45180 0.46119 0.46492 Eigenvalues --- 0.46949 0.47280 0.47799 0.48082 0.48410 Eigenvalues --- 0.49019 0.49101 0.49601 0.51149 0.52934 Eigenvalues --- 0.53687 0.54396 0.55807 0.57076 0.60700 Eigenvalues --- 0.63736 0.66138 1.29035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.80981260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59497 0.40503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 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1.98655 0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 0.00000 2.11866 A38 2.17793 -0.00000 -0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 0.00000 -0.00000 0.00000 2.16018 A42 2.12901 0.00000 -0.00000 0.00000 -0.00000 2.12901 A43 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 -0.00000 0.00000 -0.00000 2.04463 A49 2.11429 0.00000 -0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 -0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 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0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D80 -3.13549 0.00000 -0.00000 0.00000 0.00000 -3.13549 D81 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D82 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00651 -0.00000 -0.00000 0.00000 0.00000 -0.00651 D85 0.00403 -0.00000 -0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D87 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03547 0.00000 0.00001 0.00000 0.00002 -3.03546 D90 0.10636 0.00000 0.00001 0.00000 0.00002 0.10638 D91 0.11192 0.00000 0.00001 0.00000 0.00002 0.11193 D92 -3.02943 0.00000 0.00001 0.00000 0.00002 -3.02942 D93 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D94 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01256 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 -0.00000 -0.00000 -0.00000 3.13088 D112 -0.00653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.968640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591630 2.605006 2 9 0 -3.552941 -0.920441 1.743601 3 9 0 -6.929927 -0.948420 -1.487220 4 8 0 -0.781895 0.294394 -1.226498 5 7 0 -2.161041 1.985837 0.795415 6 7 0 1.557120 -1.052900 0.243446 7 7 0 -1.950177 2.721880 -0.316302 8 7 0 -3.767398 3.465821 0.787312 9 7 0 8.635599 0.817438 -1.739844 10 6 0 -1.499672 -0.194228 -0.122511 11 6 0 -0.867842 -1.558428 0.270558 12 6 0 -1.360713 0.809225 1.041888 13 6 0 -2.968093 -0.399483 -0.485017 14 6 0 -0.773115 -2.485102 -0.938198 15 6 0 0.485777 -1.379698 0.890917 16 6 0 -3.928623 -0.755490 0.453839 17 6 0 -3.409841 -0.237400 -1.795166 18 6 0 2.648440 -0.944558 1.073028 19 6 0 -5.262026 -0.945814 0.152889 20 6 0 -4.739061 -0.419197 -2.150573 21 6 0 -3.254278 2.433122 1.428311 22 6 0 2.387834 -1.199261 2.391999 23 6 0 -5.642918 -0.770316 -1.165492 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938409 3.596713 -0.272064 26 6 0 5.117096 -0.566056 1.250322 27 6 0 4.007914 -0.215432 -0.858601 28 6 0 6.324079 -0.208102 0.682054 29 6 0 5.210713 0.143331 -1.437218 30 6 0 6.377858 0.149773 -0.668839 31 6 0 7.623585 0.518349 -1.260297 32 1 0 -1.528126 -1.995593 1.020887 33 1 0 -0.314379 1.100774 1.115757 34 1 0 -1.681939 0.381187 1.986594 35 1 0 -0.089573 -2.061827 -1.669574 36 1 0 -1.750888 -2.614211 -1.399420 37 1 0 -0.400413 -3.461580 -0.634095 38 1 0 -1.004125 1.236104 -1.314571 39 1 0 -2.679874 0.031739 -2.543818 40 1 0 -5.973355 -1.216746 0.917406 41 1 0 -5.075839 -0.292646 -3.168442 42 1 0 -3.625292 1.984723 2.334740 43 1 0 3.061755 -1.176714 3.230778 44 1 0 -3.056481 4.353964 -1.028618 45 1 0 5.093248 -0.849829 2.293102 46 1 0 3.098772 -0.222742 -1.441245 47 1 0 7.227971 -0.206519 1.273735 48 1 0 5.254317 0.419997 -2.480713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532016 4.239812 6.277807 0.000000 5 N 4.945833 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327358 8.662338 3.073586 4.833562 7 N 5.861042 4.480910 6.296035 2.843594 1.349866 8 N 7.011096 4.494416 5.887326 4.798605 2.184217 9 N 9.332587 12.795121 15.667408 9.445967 11.151688 10 C 3.793001 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549706 2.879238 6.364107 2.397010 1.444192 13 C 4.968305 2.362241 4.123332 2.410544 2.824994 14 C 3.953187 4.167451 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982116 4.282708 16 C 5.203668 1.353452 3.579491 3.718560 3.279618 17 C 6.194921 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237577 9.914635 4.311614 5.638740 19 C 6.511299 2.334948 2.339200 4.848958 4.315497 20 C 7.345609 4.101550 2.349470 4.125808 4.594476 21 C 5.787867 3.381566 5.783212 4.211277 1.340071 22 C 1.711849 5.982555 10.096134 5.037033 5.778079 23 C 7.454661 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057437 5.101439 6.625311 25 C 6.977969 4.984499 6.169850 4.057932 2.082963 26 C 4.699758 8.691286 12.360060 6.455470 7.725955 27 C 4.959936 8.027143 10.980383 4.830895 6.755544 28 C 6.070184 9.959409 13.450743 7.374953 8.764901 29 C 6.275319 9.383542 12.189732 5.998214 7.919737 30 C 6.752023 10.275505 13.378076 7.182893 8.855957 31 C 8.175698 11.662258 14.628999 8.408531 10.105365 32 H 2.792024 2.403777 6.047034 3.294183 4.037723 33 H 3.250935 3.868822 7.398659 2.520908 2.072708 34 H 3.180745 2.292145 6.432466 3.337900 2.055079 35 H 4.378746 4.994742 6.932775 2.495477 5.172111 36 H 4.823057 3.999355 5.441049 3.070640 5.113313 37 H 3.908730 4.695665 7.048287 3.821493 5.900650 38 H 5.136586 4.527645 6.317996 0.971577 2.520435 39 H 6.388164 4.477818 4.487767 2.325220 3.903609 40 H 6.927744 2.574646 2.601779 5.816453 4.980477 41 H 8.293887 5.180879 2.587313 4.749076 5.422148 42 H 5.646015 2.965578 5.842201 4.860508 2.124512 43 H 2.444682 6.784657 11.051938 6.066721 6.573456 44 H 7.932867 5.979216 6.582490 4.657576 3.120407 45 H 4.431691 8.663921 12.603860 6.943640 7.931506 46 H 4.881838 7.407788 10.055025 3.920857 6.127487 47 H 6.771005 10.814736 14.443662 8.405952 9.653433 48 H 7.094599 9.859483 12.301032 6.166416 8.256659 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004651 2.252489 0.000000 9 N 7.585279 10.849517 12.931929 0.000000 10 C 3.196126 2.957059 4.400718 10.313242 0.000000 11 C 2.477243 4.453863 5.823877 10.000092 1.553947 12 C 3.552291 2.418760 3.593668 10.376143 1.543390 13 C 4.629814 3.287480 4.147082 11.734614 1.526369 14 C 2.979510 5.374466 6.881613 10.003664 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497827 4.074245 4.237531 12.850915 2.558710 17 C 5.430625 3.615936 4.528894 12.091665 2.539367 18 C 1.375108 6.043201 7.790767 6.845652 4.381682 19 C 6.820588 4.963916 4.700949 14.136317 3.846561 20 C 6.765708 4.583534 4.966755 13.437987 3.828483 21 C 6.058532 2.197211 1.319333 12.410351 3.519469 22 C 2.308199 6.444267 7.888276 7.757175 4.737674 23 C 7.342038 5.152950 5.027512 14.378000 4.311168 24 C 2.445796 6.799580 8.708866 5.379374 5.489845 25 C 6.488023 1.320565 1.351530 11.993182 4.057532 26 C 3.731520 7.950546 9.767530 4.820271 6.767905 27 C 2.814650 6.664889 8.758775 4.822746 5.556599 28 C 4.861065 8.834298 10.739958 3.501492 7.865024 29 C 4.195753 7.693095 9.828223 3.503690 6.846289 30 C 5.051554 8.723313 10.772316 2.586546 7.903942 31 C 6.444538 9.869326 11.942981 1.159134 9.221505 32 H 3.318408 4.921459 5.907279 10.901196 2.133795 33 H 2.983580 2.711939 4.198174 9.398768 2.148315 34 H 3.947997 3.294560 3.911826 10.978536 2.193775 35 H 2.718305 5.308206 7.079378 9.188239 2.805301 36 H 4.009940 5.448553 6.768671 10.944004 2.747712 37 H 3.225485 6.382628 7.832361 10.058936 3.485065 38 H 3.771862 2.024620 4.126164 9.658179 1.926766 39 H 5.186271 3.568074 4.906329 11.371176 2.703085 40 H 7.562349 5.763747 5.177799 14.987342 4.705402 41 H 7.497674 5.195366 5.611246 13.830282 4.698548 42 H 6.360665 3.221403 2.146714 12.972827 3.912054 43 H 3.347149 7.273258 8.611678 7.729907 5.745993 44 H 7.220641 2.096426 2.142850 12.235914 4.891906 45 H 4.092252 8.317207 9.970120 5.620737 7.052063 46 H 2.429823 5.952158 8.106556 5.641595 4.783886 47 H 5.825496 9.764330 11.602622 3.480167 8.838632 48 H 4.822835 7.866898 10.067194 3.484238 7.180165 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858310 4.479687 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376074 5.854063 4.257386 2.213509 19 C 4.438242 4.369293 2.442852 4.869312 5.811211 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792489 2.524273 3.430216 5.995454 5.367905 22 C 3.902427 4.461885 6.132114 4.768143 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915215 5.508041 6.981458 5.285545 3.572003 25 C 5.581860 3.462035 4.001976 6.490046 6.151605 26 C 6.145260 6.625469 8.270999 6.570155 4.715962 27 C 5.181856 5.786531 6.988428 5.293012 4.101436 28 C 7.329149 7.760184 9.367131 7.627588 5.958358 29 C 6.539213 7.055000 8.251921 6.554684 5.483143 30 C 7.503371 7.952795 9.363882 7.625715 6.284007 31 C 8.874731 9.279131 10.659603 8.923510 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714708 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705780 3.898970 2.123131 3.542349 4.879642 40 H 5.157657 5.039497 3.415598 5.665200 6.461241 41 H 5.579978 5.722164 3.413909 5.319237 6.970770 42 H 4.941487 2.860346 3.750650 6.231081 5.504983 43 H 4.934606 5.319155 7.125328 5.813644 3.485945 44 H 6.436954 4.441599 4.785246 7.210739 7.007645 45 H 6.334619 6.780237 8.538500 6.894174 4.845171 46 H 4.521985 5.207486 6.144303 4.512520 3.688532 47 H 8.268991 8.651646 10.348438 8.608249 6.854202 48 H 6.997463 7.504588 8.500729 6.866505 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740131 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077299 2.420073 0.000000 21 C 3.401704 4.188877 6.810068 4.132186 4.811311 22 C 6.622011 7.215993 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707097 1.466545 9.218333 9.076053 25 C 4.522072 4.152410 7.324295 5.119993 4.785255 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062431 7.476679 2.472041 9.353521 8.844223 28 C 10.269840 10.044236 3.769025 11.621620 11.421970 29 C 9.376110 8.636378 3.748344 10.648612 9.991161 30 C 10.406895 9.859897 4.259134 11.720172 11.229655 31 C 11.747955 11.072206 5.686526 13.045300 12.430068 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116627 4.454892 3.600486 5.440115 5.705877 34 H 2.947705 4.203570 4.619998 4.235614 5.206031 35 H 4.577522 3.790579 4.033221 5.596528 4.954526 36 H 3.410563 2.925401 5.315527 4.185845 3.783053 37 H 4.577641 4.560711 4.306411 5.530254 5.511775 38 H 3.955555 2.861757 4.878232 5.004390 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390064 1.079580 42 H 3.337449 4.694717 7.037919 4.003425 5.209351 43 H 7.533539 8.247665 2.209210 8.877615 9.507128 44 H 5.391182 4.668306 8.064575 5.860720 5.183910 45 H 9.207929 9.454709 2.733979 10.574565 10.798425 46 H 7.297907 6.518245 2.654315 8.542074 7.872316 47 H 11.200142 11.071682 4.642962 12.561961 12.449135 48 H 9.711836 8.716065 4.613208 10.926791 10.033984 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855555 2.533940 9.729630 0.000000 25 C 2.084465 7.646402 5.213782 8.082001 0.000000 26 C 8.894192 3.025433 11.029768 1.398347 9.194426 27 C 8.061281 3.762842 9.671641 1.398261 7.945306 28 C 9.963829 4.404581 12.121820 2.416876 10.058859 29 C 9.225534 4.943087 10.895407 2.416971 8.927016 30 C 10.118783 5.206622 12.066163 2.792830 9.941412 31 C 11.367625 6.610790 13.329282 4.220241 11.045753 32 H 4.770652 4.224788 4.817994 5.677295 5.910542 33 H 3.242815 3.771062 6.090846 4.616624 3.878310 34 H 2.644687 4.384658 5.191431 5.897531 4.125514 35 H 6.310058 4.835074 5.723788 4.810863 6.487525 36 H 5.977610 5.788433 4.313070 6.336928 6.423139 37 H 6.866265 4.695706 5.916853 5.335833 7.509460 38 H 3.744255 5.583463 5.056317 5.568225 3.225019 39 H 4.677007 7.180482 3.364923 7.309977 4.235180 40 H 4.579950 8.490242 2.155679 9.945884 5.813357 41 H 5.646064 9.351302 2.135780 9.736806 5.299502 42 H 1.077184 6.804316 4.890059 8.198323 3.140979 43 H 7.494804 1.076210 9.760311 2.939979 8.429560 44 H 3.124942 8.495852 5.741658 8.693337 1.076915 45 H 9.011483 2.729680 11.279781 2.155525 9.532016 46 H 7.459840 4.019052 8.763163 2.137852 7.238976 47 H 10.810604 5.065864 13.112112 3.397103 10.964003 48 H 9.577544 5.880650 11.040670 3.397268 9.060377 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485268 8.364350 33 H 5.683075 4.930792 6.780145 6.161251 6.991081 34 H 6.904074 6.389485 8.132983 7.699852 8.489123 35 H 6.154065 4.566865 7.078233 5.745411 6.907988 36 H 7.641026 6.261823 8.679112 7.487948 8.616836 37 H 6.509838 5.479163 7.585259 6.717524 7.680367 38 H 6.877195 5.237882 7.731418 6.311372 7.489377 39 H 8.691697 6.901273 9.567390 7.968588 9.250513 40 H 11.114510 10.187373 12.340974 11.509885 12.527411 41 H 11.112881 9.373148 12.032937 10.440324 11.731620 42 H 9.171247 8.561773 10.321329 9.782299 10.604317 43 H 2.918824 4.306077 4.251701 5.305726 5.288017 44 H 9.808543 8.415104 10.570419 9.286705 10.334961 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306390 3.327112 0.000000 34 H 9.856668 2.570084 1.773806 0.000000 35 H 8.143563 3.051623 4.220267 4.676699 0.000000 36 H 9.884991 2.508026 4.710710 4.521311 1.771463 37 H 8.978670 2.481899 4.887173 4.824643 1.768657 38 H 8.657685 4.021543 2.529932 3.476781 3.440754 39 H 10.394494 4.259545 4.486747 4.652164 3.443397 40 H 13.879111 4.514130 6.118354 4.702425 6.482709 41 H 12.867560 5.747762 6.554958 6.208623 5.499041 42 H 11.900075 4.686921 3.637229 2.543453 6.701523 43 H 6.622181 5.159573 4.588959 5.145647 5.893025 44 H 11.350306 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839145 5.868000 6.892932 6.635765 46 H 4.588670 5.532927 4.465372 5.913545 3.687806 47 H 2.665194 8.940579 7.656436 8.957682 8.102573 48 H 2.666931 8.006111 6.663965 8.250454 5.947651 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028814 4.587621 2.402016 0.000000 40 H 5.014959 6.205169 5.974231 4.938198 0.000000 41 H 4.424296 6.190692 4.727871 2.497203 4.284116 42 H 6.213496 6.991140 4.555043 5.339316 4.215642 43 H 6.831300 5.669609 6.558451 8.232413 9.326656 44 H 7.099122 8.263963 3.743659 4.595574 6.582399 45 H 7.974332 6.750559 7.385417 9.197521 11.157817 46 H 5.407409 4.835893 4.356380 5.888394 9.426281 47 H 9.672779 8.510434 8.749166 10.620540 13.244717 48 H 7.710286 7.103000 6.418257 7.943936 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129886 0.000000 43 H 10.389996 7.450783 0.000000 44 H 5.499786 4.153195 9.282439 0.000000 45 H 11.556351 9.167844 2.261206 10.224059 0.000000 46 H 8.355379 8.021471 4.768567 7.681382 4.279781 47 H 13.081440 11.122976 4.704110 11.483414 2.451530 48 H 10.377522 10.221762 6.322811 9.308816 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694360460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296031063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3646 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000367 -0.000003326 -0.000002026 2 9 0.000000163 -0.000003818 -0.000001348 3 9 0.000000466 -0.000000411 -0.000001636 4 8 -0.000000065 0.000001429 0.000000539 5 7 -0.000000810 -0.000001937 0.000002915 6 7 0.000000422 0.000000288 -0.000001276 7 7 -0.000000909 -0.000000222 0.000003837 8 7 -0.000001230 -0.000002490 0.000004946 9 7 -0.000000217 0.000005648 0.000001885 10 6 0.000000083 -0.000000374 -0.000000260 11 6 0.000000485 -0.000000705 -0.000002179 12 6 -0.000000383 -0.000001996 0.000001208 13 6 0.000000181 -0.000000370 -0.000000632 14 6 0.000000924 0.000001035 -0.000003458 15 6 0.000000407 -0.000001197 -0.000001762 16 6 0.000000133 -0.000002117 -0.000001140 17 6 0.000000101 0.000001316 -0.000000480 18 6 0.000000178 -0.000000522 -0.000000952 19 6 0.000000285 -0.000002149 -0.000001561 20 6 0.000000243 0.000001329 -0.000000712 21 6 -0.000001151 -0.000003200 0.000003350 22 6 0.000000275 -0.000002642 -0.000001433 23 6 0.000000307 -0.000000394 -0.000001378 24 6 0.000000154 0.000000749 -0.000000380 25 6 -0.000001505 -0.000000739 0.000005101 26 6 0.000000094 0.000000094 -0.000000319 27 6 0.000000105 0.000002696 0.000000092 28 6 -0.000000019 0.000001356 0.000000258 29 6 0.000000037 0.000003944 0.000000720 30 6 -0.000000052 0.000003286 0.000000778 31 6 -0.000000185 0.000004586 0.000001428 32 1 0.000000607 -0.000002022 -0.000002787 33 1 -0.000000489 -0.000001699 0.000001703 34 1 -0.000000308 -0.000003487 0.000000612 35 1 0.000000840 0.000002368 -0.000002806 36 1 0.000000999 0.000001355 -0.000003701 37 1 0.000001274 0.000000756 -0.000004812 38 1 -0.000000418 0.000001519 0.000001882 39 1 0.000000125 0.000002655 0.000000026 40 1 0.000000346 -0.000003504 -0.000001980 41 1 0.000000285 0.000002667 -0.000000578 42 1 -0.000000910 -0.000004652 0.000002744 43 1 0.000000154 -0.000003509 -0.000001362 44 1 -0.000001549 0.000000327 0.000006192 45 1 0.000000114 -0.000001395 -0.000000730 46 1 0.000000127 0.000003179 0.000000037 47 1 -0.000000057 0.000000843 0.000000335 48 1 -0.000000028 0.000005453 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000034 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= 9.09D-12 DEPred=-9.97D-12 R=-9.12D-01 Trust test=-9.12D-01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00141 0.00265 0.00340 0.00380 0.00582 Eigenvalues --- 0.00831 0.00923 0.01101 0.01440 0.01594 Eigenvalues --- 0.01760 0.01849 0.01922 0.02105 0.02119 Eigenvalues --- 0.02180 0.02185 0.02199 0.02222 0.02226 Eigenvalues --- 0.02237 0.02243 0.02255 0.02268 0.02288 Eigenvalues --- 0.02292 0.02316 0.02320 0.02330 0.02411 Eigenvalues --- 0.02477 0.02527 0.02644 0.03140 0.04012 Eigenvalues --- 0.04918 0.05110 0.05493 0.05586 0.05682 Eigenvalues --- 0.05766 0.05869 0.06055 0.06347 0.06794 Eigenvalues --- 0.07870 0.08271 0.08529 0.09321 0.12972 Eigenvalues --- 0.15162 0.15310 0.15754 0.15983 0.15999 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16014 0.16066 0.16248 0.16810 0.17222 Eigenvalues --- 0.18022 0.19156 0.20036 0.22083 0.22099 Eigenvalues --- 0.22357 0.23010 0.23282 0.24013 0.24079 Eigenvalues --- 0.24506 0.24871 0.24895 0.25009 0.25044 Eigenvalues --- 0.25189 0.25600 0.25887 0.25976 0.27526 Eigenvalues --- 0.28435 0.28477 0.29621 0.30390 0.32127 Eigenvalues --- 0.32678 0.33563 0.34203 0.34891 0.34971 Eigenvalues --- 0.35002 0.35132 0.35268 0.35357 0.35865 Eigenvalues --- 0.35923 0.35942 0.35981 0.36042 0.36100 Eigenvalues --- 0.36146 0.36181 0.36424 0.36515 0.36575 Eigenvalues --- 0.37144 0.41368 0.42145 0.42914 0.43379 Eigenvalues --- 0.43781 0.44160 0.45104 0.46146 0.46659 Eigenvalues --- 0.47021 0.47288 0.47845 0.48083 0.48424 Eigenvalues --- 0.49005 0.49144 0.49572 0.51204 0.52928 Eigenvalues --- 0.53669 0.54314 0.55854 0.57136 0.60541 Eigenvalues --- 0.63739 0.66253 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.03270814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60403 0.39597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 -0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A15 1.93690 0.00000 -0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 -0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 -0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 -0.00000 -0.00000 0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 -0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 0.00000 1.89595 A36 1.98655 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0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 0.00000 1.92459 A58 2.10871 -0.00000 -0.00000 0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 -0.00000 0.00000 -0.00000 2.06791 A61 2.08431 -0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 0.00000 2.08163 A65 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A70 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 -0.00000 0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 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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=-3.593028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591627 2.605005 2 9 0 -3.552941 -0.920444 1.743601 3 9 0 -6.929928 -0.948419 -1.487219 4 8 0 -0.781896 0.294395 -1.226499 5 7 0 -2.161041 1.985836 0.795416 6 7 0 1.557121 -1.052900 0.243445 7 7 0 -1.950179 2.721880 -0.316301 8 7 0 -3.767398 3.465821 0.787317 9 7 0 8.635601 0.817435 -1.739842 10 6 0 -1.499673 -0.194228 -0.122511 11 6 0 -0.867842 -1.558428 0.270555 12 6 0 -1.360712 0.809225 1.041888 13 6 0 -2.968094 -0.399483 -0.485018 14 6 0 -0.773114 -2.485100 -0.938201 15 6 0 0.485777 -1.379698 0.890915 16 6 0 -3.928623 -0.755492 0.453839 17 6 0 -3.409842 -0.237398 -1.795165 18 6 0 2.648439 -0.944557 1.073028 19 6 0 -5.262026 -0.945815 0.152889 20 6 0 -4.739062 -0.419194 -2.150572 21 6 0 -3.254277 2.433122 1.428314 22 6 0 2.387833 -1.199261 2.391998 23 6 0 -5.642919 -0.770315 -1.165491 24 6 0 3.942545 -0.573192 0.491535 25 6 0 -2.938411 3.596712 -0.272062 26 6 0 5.117094 -0.566048 1.250324 27 6 0 4.007917 -0.215440 -0.858603 28 6 0 6.324078 -0.208095 0.682057 29 6 0 5.210716 0.143323 -1.437220 30 6 0 6.377859 0.149771 -0.668839 31 6 0 7.623587 0.518346 -1.260296 32 1 0 -1.528126 -1.995594 1.020884 33 1 0 -0.314378 1.100774 1.115755 34 1 0 -1.681938 0.381186 1.986594 35 1 0 -0.089572 -2.061825 -1.669577 36 1 0 -1.750887 -2.614210 -1.399424 37 1 0 -0.400411 -3.461579 -0.634099 38 1 0 -1.004127 1.236105 -1.314571 39 1 0 -2.679876 0.031742 -2.543818 40 1 0 -5.973355 -1.216749 0.917405 41 1 0 -5.075841 -0.292642 -3.168441 42 1 0 -3.625289 1.984722 2.334744 43 1 0 3.061754 -1.176714 3.230777 44 1 0 -3.056484 4.353964 -1.028616 45 1 0 5.093245 -0.849814 2.293107 46 1 0 3.098775 -0.222754 -1.441249 47 1 0 7.227969 -0.206506 1.273740 48 1 0 5.254322 0.419982 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945829 3.359004 6.046698 2.975089 0.000000 6 N 2.557870 5.327358 8.662339 3.073587 4.833561 7 N 5.861038 4.480911 6.296034 2.843594 1.349866 8 N 7.011091 4.494418 5.887328 4.798606 2.184217 9 N 9.332587 12.795122 15.667410 9.445969 11.151690 10 C 3.792999 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549702 2.879240 6.364107 2.397010 1.444192 13 C 4.968303 2.362242 4.123332 2.410544 2.824994 14 C 3.953188 4.167451 6.369393 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282708 16 C 5.203666 1.353452 3.579491 3.718560 3.279619 17 C 6.194920 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311614 5.638739 19 C 6.511298 2.334947 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594476 21 C 5.787862 3.381569 5.783214 4.211277 1.340071 22 C 1.711849 5.982554 10.096134 5.037033 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607271 11.057438 5.101440 6.625311 25 C 6.977965 4.984500 6.169849 4.057931 2.082963 26 C 4.699758 8.691285 12.360060 6.455470 7.725950 27 C 4.959936 8.027145 10.980385 4.830899 6.755549 28 C 6.070184 9.959408 13.450744 7.374953 8.764898 29 C 6.275319 9.383544 12.189735 5.998218 7.919743 30 C 6.752023 10.275506 13.378078 7.182896 8.855958 31 C 8.175698 11.662259 14.629002 8.408534 10.105366 32 H 2.792024 2.403777 6.047034 3.294182 4.037723 33 H 3.250931 3.868824 7.398660 2.520907 2.072708 34 H 3.180740 2.292147 6.432467 3.337899 2.055079 35 H 4.378747 4.994743 6.932777 2.495476 5.172111 36 H 4.823058 3.999355 5.441051 3.070639 5.113313 37 H 3.908733 4.695665 7.048289 3.821493 5.900650 38 H 5.136584 4.527645 6.317996 0.971577 2.520435 39 H 6.388164 4.477818 4.487767 2.325220 3.903608 40 H 6.927742 2.574646 2.601779 5.816453 4.980479 41 H 8.293886 5.180879 2.587313 4.749075 5.422147 42 H 5.646009 2.965582 5.842205 4.860508 2.124513 43 H 2.444682 6.784656 11.051937 6.066722 6.573454 44 H 7.932863 5.979217 6.582488 4.657576 3.120407 45 H 4.431691 8.663918 12.603859 6.943638 7.931498 46 H 4.881838 7.407791 10.055028 3.920863 6.127497 47 H 6.771005 10.814735 14.443662 8.405951 9.653428 48 H 7.094599 9.859486 12.301037 6.166422 8.256667 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585280 10.849521 12.931932 0.000000 10 C 3.196127 2.957059 4.400719 10.313244 0.000000 11 C 2.477244 4.453862 5.823877 10.000092 1.553947 12 C 3.552290 2.418760 3.593668 10.376144 1.543390 13 C 4.629814 3.287479 4.147083 11.734616 1.526369 14 C 2.979510 5.374466 6.881614 10.003663 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497827 4.074245 4.237533 12.850917 2.558710 17 C 5.430626 3.615934 4.528895 12.091668 2.539367 18 C 1.375108 6.043201 7.790766 6.845652 4.381682 19 C 6.820589 4.963915 4.700952 14.136319 3.846561 20 C 6.765709 4.583532 4.966756 13.437990 3.828483 21 C 6.058532 2.197211 1.319333 12.410353 3.519470 22 C 2.308199 6.444267 7.888273 7.757175 4.737673 23 C 7.342038 5.152949 5.027513 14.378003 4.311168 24 C 2.445796 6.799581 8.708866 5.379374 5.489846 25 C 6.488023 1.320565 1.351530 11.993186 4.057532 26 C 3.731520 7.950543 9.767525 4.820271 6.767905 27 C 2.814649 6.664896 8.758781 4.822746 5.556602 28 C 4.861065 8.834296 10.739954 3.501492 7.865024 29 C 4.195753 7.693102 9.828229 3.503690 6.846292 30 C 5.051554 8.723316 10.772317 2.586546 7.903943 31 C 6.444538 9.869330 11.942984 1.159134 9.221507 32 H 3.318408 4.921458 5.907280 10.901196 2.133795 33 H 2.983579 2.711939 4.198174 9.398768 2.148315 34 H 3.947995 3.294560 3.911826 10.978536 2.193775 35 H 2.718304 5.308205 7.079378 9.188238 2.805301 36 H 4.009940 5.448552 6.768672 10.944003 2.747712 37 H 3.225485 6.382628 7.832362 10.058934 3.485065 38 H 3.771862 2.024619 4.126164 9.658183 1.926766 39 H 5.186273 3.568071 4.906329 11.371179 2.703085 40 H 7.562350 5.763747 5.177802 14.987344 4.705402 41 H 7.497675 5.195364 5.611247 13.830286 4.698548 42 H 6.360664 3.221403 2.146714 12.972827 3.912055 43 H 3.347149 7.273257 8.611675 7.729907 5.745993 44 H 7.220641 2.096426 2.142850 12.235920 4.891905 45 H 4.092253 8.317200 9.970110 5.620737 7.052061 46 H 2.429822 5.952169 8.106567 5.641594 4.783891 47 H 5.825496 9.764326 11.602615 3.480167 8.838631 48 H 4.822835 7.866909 10.067204 3.484238 7.180169 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858311 4.479687 17 C 3.531868 3.652838 1.392085 3.569159 4.867826 18 C 3.658556 4.376073 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792489 2.524273 3.430217 5.995455 5.367904 22 C 3.902427 4.461883 6.132114 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508040 6.981459 5.285544 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151604 26 C 6.145260 6.625466 8.270999 6.570156 4.715962 27 C 5.181856 5.786534 6.988431 5.293009 4.101436 28 C 7.329150 7.760181 9.367131 7.627589 5.958358 29 C 6.539213 7.055003 8.251925 6.554681 5.483143 30 C 7.503372 7.952795 9.363884 7.625714 6.284007 31 C 8.874731 9.279132 10.659605 8.923510 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714708 1.085759 2.893528 4.194756 3.000035 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421214 2.687094 3.747318 3.731810 39 H 3.705780 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039498 3.415598 5.665201 6.461241 41 H 5.579979 5.722164 3.413909 5.319239 6.970771 42 H 4.941488 2.860346 3.750652 6.231082 5.504982 43 H 4.934606 5.319154 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334619 6.780230 8.538499 6.894177 4.845171 46 H 4.521985 5.207493 6.144308 4.512515 3.688532 47 H 8.268991 8.651642 10.348438 8.608251 6.854202 48 H 6.997463 7.504594 8.500733 6.866501 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188878 6.810066 4.132188 4.811312 22 C 6.622010 7.215993 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707098 1.466545 9.218333 9.076054 25 C 4.522072 4.152408 7.324294 5.119992 4.785253 26 C 9.082692 9.060445 2.503789 10.443885 10.427439 27 C 8.062433 7.476683 2.472041 9.353524 8.844227 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376113 8.636382 3.748345 10.648614 9.991165 30 C 10.406896 9.859899 4.259134 11.720174 11.229657 31 C 11.747957 11.072208 5.686526 13.045301 12.430071 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116628 4.454892 3.600485 5.440116 5.705877 34 H 2.947706 4.203570 4.619996 4.235615 5.206031 35 H 4.577523 3.790581 4.033221 5.596529 4.954529 36 H 3.410565 2.925402 5.315527 4.185847 3.783055 37 H 4.577641 4.560712 4.306411 5.530255 5.511777 38 H 3.955555 2.861756 4.878232 5.004390 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337452 4.694719 7.037917 4.003430 5.209354 43 H 7.533538 8.247665 2.209210 8.877614 9.507128 44 H 5.391182 4.668304 8.064575 5.860719 5.183907 45 H 9.207927 9.454709 2.733980 10.574563 10.798425 46 H 7.297911 6.518250 2.654315 8.542078 7.872320 47 H 11.200141 11.071683 4.642962 12.561960 12.449136 48 H 9.711840 8.716070 4.613208 10.926795 10.033989 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855554 2.533940 9.729631 0.000000 25 C 2.084465 7.646401 5.213781 8.082001 0.000000 26 C 8.894187 3.025433 11.029768 1.398347 9.194422 27 C 8.061286 3.762842 9.671644 1.398261 7.945313 28 C 9.963825 4.404581 12.121821 2.416876 10.058857 29 C 9.225539 4.943087 10.895410 2.416971 8.927024 30 C 10.118784 5.206623 12.066165 2.792830 9.941415 31 C 11.367626 6.610790 13.329285 4.220241 11.045757 32 H 4.770652 4.224788 4.817994 5.677295 5.910542 33 H 3.242815 3.771061 6.090846 4.616623 3.878311 34 H 2.644687 4.384655 5.191432 5.897529 4.125514 35 H 6.310058 4.835074 5.723790 4.810863 6.487524 36 H 5.977612 5.788434 4.313072 6.336928 6.423139 37 H 6.866265 4.695706 5.916855 5.335832 7.509460 38 H 3.744255 5.583462 5.056317 5.568226 3.225019 39 H 4.677007 7.180482 3.364923 7.309979 4.235177 40 H 4.579953 8.490241 2.155678 9.945884 5.813358 41 H 5.646064 9.351303 2.135780 9.736808 5.299500 42 H 1.077184 6.804312 4.890062 8.198321 3.140979 43 H 7.494801 1.076210 9.760311 2.939979 8.429559 44 H 3.124942 8.495851 5.741656 8.693339 1.076915 45 H 9.011474 2.729679 11.279780 2.155525 9.532008 46 H 7.459849 4.019053 8.763167 2.137852 7.238988 47 H 10.810597 5.065864 13.112112 3.397103 10.963998 48 H 9.577552 5.880650 11.040674 3.397268 9.060389 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683071 4.930795 6.780142 6.161255 6.991082 34 H 6.904070 6.389487 8.132979 7.699854 8.489123 35 H 6.154067 4.566862 7.078234 5.745408 6.907988 36 H 7.641027 6.261821 8.679113 7.487945 8.616836 37 H 6.509840 5.479159 7.585261 6.717520 7.680365 38 H 6.877193 5.237888 7.731417 6.311377 7.489380 39 H 8.691698 6.901277 9.567391 7.968592 9.250516 40 H 11.114509 10.187375 12.340974 11.509887 12.527412 41 H 11.112882 9.373151 12.032939 10.440327 11.731623 42 H 9.171241 8.561776 10.321324 9.782303 10.604317 43 H 2.918824 4.306077 4.251701 5.305727 5.288017 44 H 9.808540 8.415112 10.570417 9.286713 10.334965 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306391 3.327113 0.000000 34 H 9.856668 2.570085 1.773806 0.000000 35 H 8.143563 3.051623 4.220266 4.676699 0.000000 36 H 9.884990 2.508027 4.710710 4.521312 1.771463 37 H 8.978668 2.481899 4.887173 4.824643 1.768657 38 H 8.657688 4.021543 2.529932 3.476781 3.440753 39 H 10.394497 4.259545 4.486746 4.652163 3.443399 40 H 13.879113 4.514130 6.118356 4.702427 6.482711 41 H 12.867563 5.747762 6.554958 6.208624 5.499043 42 H 11.900075 4.686923 3.637228 2.543453 6.701524 43 H 6.622182 5.159572 4.588958 5.145644 5.893025 44 H 11.350311 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839146 5.867993 6.892925 6.635768 46 H 4.588670 5.532926 4.465380 5.913550 3.687800 47 H 2.665194 8.940579 7.656431 8.957677 8.102575 48 H 2.666931 8.006111 6.663971 8.250458 5.947647 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028815 4.587623 2.402015 0.000000 40 H 5.014961 6.205170 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213499 6.991142 4.555043 5.339317 4.215647 43 H 6.831301 5.669609 6.558451 8.232414 9.326655 44 H 7.099121 8.263963 3.743659 4.595571 6.582399 45 H 7.974335 6.750564 7.385414 9.197521 11.157815 46 H 5.407405 4.835885 4.356389 5.888399 9.426284 47 H 9.672781 8.510437 8.749164 10.620541 13.244716 48 H 7.710283 7.102994 6.418265 7.943942 11.844275 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389996 7.450779 0.000000 44 H 5.499782 4.153195 9.282438 0.000000 45 H 11.556351 9.167833 2.261205 10.224051 0.000000 46 H 8.355383 8.021479 4.768568 7.681395 4.279781 47 H 13.081442 11.122968 4.704109 11.483409 2.451530 48 H 10.377527 10.221769 6.322812 9.308829 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693955843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295626451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1297 384. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000511 -0.000003579 -0.000001972 2 9 0.000000243 -0.000003796 -0.000001270 3 9 0.000000539 -0.000000399 -0.000001614 4 8 -0.000000027 0.000001386 0.000000491 5 7 -0.000000882 -0.000002059 0.000003043 6 7 0.000000633 0.000000248 -0.000001390 7 7 -0.000000923 -0.000000165 0.000003596 8 7 -0.000001251 -0.000002781 0.000004800 9 7 -0.000000237 0.000005654 0.000001901 10 6 0.000000151 -0.000000336 -0.000000290 11 6 0.000000424 -0.000000703 -0.000002274 12 6 -0.000000406 -0.000002065 0.000001177 13 6 0.000000305 -0.000000350 -0.000000571 14 6 0.000000933 0.000001046 -0.000003451 15 6 0.000000339 -0.000001017 -0.000001654 16 6 0.000000035 -0.000002127 -0.000001101 17 6 -0.000000017 0.000001318 -0.000000643 18 6 0.000000147 -0.000000663 -0.000000858 19 6 0.000000212 -0.000002139 -0.000001644 20 6 0.000000221 0.000001304 -0.000000652 21 6 -0.000001234 -0.000002945 0.000003455 22 6 0.000000208 -0.000002431 -0.000001482 23 6 0.000000314 -0.000000389 -0.000001414 24 6 0.000000173 0.000000718 -0.000000340 25 6 -0.000001429 -0.000000547 0.000005287 26 6 0.000000015 0.000000066 -0.000000328 27 6 0.000000053 0.000002684 0.000000158 28 6 -0.000000063 0.000001278 0.000000425 29 6 -0.000000092 0.000003984 0.000000627 30 6 -0.000000090 0.000003281 0.000000822 31 6 0.000000049 0.000004641 0.000001299 32 1 0.000000565 -0.000002058 -0.000002728 33 1 -0.000000443 -0.000001701 0.000001704 34 1 -0.000000362 -0.000003499 0.000000667 35 1 0.000000850 0.000002381 -0.000002807 36 1 0.000000975 0.000001366 -0.000003698 37 1 0.000001276 0.000000743 -0.000004795 38 1 -0.000000444 0.000001573 0.000001873 39 1 0.000000150 0.000002655 0.000000034 40 1 0.000000366 -0.000003498 -0.000001969 41 1 0.000000305 0.000002661 -0.000000553 42 1 -0.000000884 -0.000004674 0.000002719 43 1 0.000000096 -0.000003488 -0.000001413 44 1 -0.000001539 0.000000309 0.000006183 45 1 0.000000132 -0.000001406 -0.000000775 46 1 0.000000128 0.000003203 0.000000028 47 1 -0.000000010 0.000000825 0.000000332 48 1 -0.000000015 0.000005490 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000001977 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 0.000000053 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= -1.36D-11 DEPred=-3.59D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00142 0.00264 0.00358 0.00400 0.00579 Eigenvalues --- 0.00836 0.00933 0.01120 0.01448 0.01596 Eigenvalues --- 0.01769 0.01850 0.01922 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02197 0.02223 0.02226 Eigenvalues --- 0.02237 0.02242 0.02255 0.02270 0.02287 Eigenvalues --- 0.02292 0.02317 0.02320 0.02330 0.02405 Eigenvalues --- 0.02460 0.02526 0.02646 0.03112 0.04008 Eigenvalues --- 0.04924 0.05144 0.05516 0.05586 0.05683 Eigenvalues --- 0.05764 0.05896 0.06051 0.06363 0.06823 Eigenvalues --- 0.07883 0.08275 0.08530 0.09327 0.12959 Eigenvalues --- 0.15099 0.15314 0.15734 0.15981 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16012 Eigenvalues --- 0.16018 0.16066 0.16255 0.16852 0.17193 Eigenvalues --- 0.17975 0.19248 0.20140 0.22008 0.22085 Eigenvalues --- 0.22337 0.22987 0.23266 0.24027 0.24092 Eigenvalues --- 0.24526 0.24860 0.24886 0.25001 0.25056 Eigenvalues --- 0.25194 0.25612 0.25851 0.25962 0.27507 Eigenvalues --- 0.28452 0.28492 0.29663 0.30333 0.32251 Eigenvalues --- 0.32742 0.33529 0.34188 0.34844 0.34974 Eigenvalues --- 0.34999 0.35120 0.35265 0.35341 0.35856 Eigenvalues --- 0.35924 0.35942 0.35983 0.36038 0.36083 Eigenvalues --- 0.36144 0.36191 0.36435 0.36514 0.36610 Eigenvalues --- 0.37105 0.41264 0.42131 0.42917 0.43309 Eigenvalues --- 0.43763 0.44238 0.45011 0.46152 0.46756 Eigenvalues --- 0.47059 0.47293 0.47859 0.48075 0.48423 Eigenvalues --- 0.49012 0.49111 0.49606 0.51162 0.52968 Eigenvalues --- 0.53699 0.54339 0.55774 0.57078 0.60674 Eigenvalues --- 0.63740 0.66294 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.41480602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41589176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 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-0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.245793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591641 2.605009 2 9 0 -3.552940 -0.920427 1.743608 3 9 0 -6.929928 -0.948420 -1.487211 4 8 0 -0.781894 0.294385 -1.226502 5 7 0 -2.161033 1.985839 0.795405 6 7 0 1.557119 -1.052902 0.243450 7 7 0 -1.950162 2.721881 -0.316312 8 7 0 -3.767393 3.465820 0.787288 9 7 0 8.635589 0.817461 -1.739841 10 6 0 -1.499671 -0.194231 -0.122511 11 6 0 -0.867843 -1.558431 0.270561 12 6 0 -1.360707 0.809227 1.041883 13 6 0 -2.968093 -0.399484 -0.485015 14 6 0 -0.773118 -2.485108 -0.938191 15 6 0 0.485776 -1.379702 0.890921 16 6 0 -3.928623 -0.755484 0.453845 17 6 0 -3.409841 -0.237408 -1.795164 18 6 0 2.648438 -0.944563 1.073032 19 6 0 -5.262026 -0.945807 0.152896 20 6 0 -4.739062 -0.419204 -2.150569 21 6 0 -3.254276 2.433124 1.428293 22 6 0 2.387834 -1.199271 2.392001 23 6 0 -5.642919 -0.770316 -1.165485 24 6 0 3.942543 -0.573194 0.491539 25 6 0 -2.938396 3.596712 -0.272082 26 6 0 5.117099 -0.566086 1.250315 27 6 0 4.007903 -0.215398 -0.858588 28 6 0 6.324080 -0.208126 0.682047 29 6 0 5.210700 0.143372 -1.437206 30 6 0 6.377851 0.149784 -0.668837 31 6 0 7.623577 0.518367 -1.260295 32 1 0 -1.528129 -1.995593 1.020892 33 1 0 -0.314372 1.100774 1.115747 34 1 0 -1.681932 0.381194 1.986592 35 1 0 -0.089574 -2.061837 -1.669568 36 1 0 -1.750891 -2.614217 -1.399414 37 1 0 -0.400418 -3.461587 -0.634086 38 1 0 -1.004118 1.236097 -1.314575 39 1 0 -2.679875 0.031724 -2.543819 40 1 0 -5.973355 -1.216733 0.917416 41 1 0 -5.075840 -0.292660 -3.168438 42 1 0 -3.625295 1.984724 2.334719 43 1 0 3.061756 -1.176725 3.230780 44 1 0 -3.056464 4.353962 -1.028638 45 1 0 5.093258 -0.849889 2.293088 46 1 0 3.098756 -0.222685 -1.441225 47 1 0 7.227978 -0.206567 1.273721 48 1 0 5.254298 0.420065 -2.480694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425035 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532023 4.239812 6.277806 0.000000 5 N 4.945844 3.358999 6.046699 2.975088 0.000000 6 N 2.557870 5.327356 8.662336 3.073584 4.833555 7 N 5.861051 4.480912 6.296045 2.843595 1.349866 8 N 7.011108 4.494408 5.887316 4.798599 2.184217 9 N 9.332587 12.795113 15.667402 9.445958 11.151665 10 C 3.793007 2.868043 5.649681 1.404544 2.456151 11 C 2.832065 3.128363 6.341195 2.383592 3.809154 12 C 3.549715 2.879237 6.364108 2.397010 1.444192 13 C 4.968308 2.362242 4.123332 2.410544 2.824994 14 C 3.953184 4.167455 6.369392 2.794420 4.992098 15 C 1.745063 4.153219 7.799627 2.982118 4.282708 16 C 5.203670 1.353452 3.579491 3.718560 3.279618 17 C 6.194924 3.606923 3.604356 2.740855 3.635024 18 C 2.534962 6.237575 9.914634 4.311615 5.638736 19 C 6.511300 2.334948 2.339200 4.848958 4.315498 20 C 7.345610 4.101551 2.349470 4.125807 4.594478 21 C 5.787879 3.381557 5.783202 4.211271 1.340071 22 C 1.711849 5.982555 10.096133 5.037037 5.778082 23 C 7.454661 3.585159 1.338514 4.976633 4.854381 24 C 3.973770 7.607266 11.057435 5.101437 6.625301 25 C 6.977979 4.984497 6.169853 4.057928 2.082963 26 C 4.699759 8.691287 12.360060 6.455475 7.725961 27 C 4.959934 8.027131 10.980375 4.830880 6.755510 28 C 6.070185 9.959408 13.450742 7.374954 8.764901 29 C 6.275318 9.383530 12.189723 5.998199 7.919702 30 C 6.752023 10.275498 13.378071 7.182886 8.855939 31 C 8.175698 11.662251 14.628994 8.408523 10.105344 32 H 2.792024 2.403780 6.047031 3.294183 4.037723 33 H 3.250948 3.868822 7.398660 2.520907 2.072708 34 H 3.180752 2.292145 6.432468 3.337900 2.055079 35 H 4.378743 4.994746 6.932777 2.495475 5.172109 36 H 4.823055 3.999361 5.441049 3.070638 5.113313 37 H 3.908724 4.695670 7.048286 3.821493 5.900650 38 H 5.136592 4.527645 6.318001 0.971577 2.520433 39 H 6.388167 4.477819 4.487767 2.325220 3.903611 40 H 6.927744 2.574646 2.601779 5.816453 4.980478 41 H 8.293888 5.180879 2.587313 4.749075 5.422150 42 H 5.646027 2.965561 5.842181 4.860500 2.124512 43 H 2.444682 6.784657 11.051936 6.066726 6.573460 44 H 7.932877 5.979215 6.582497 4.657573 3.120407 45 H 4.431693 8.663927 12.603863 6.943651 7.931528 46 H 4.881835 7.407770 10.055014 3.920831 6.127436 47 H 6.771007 10.814739 14.443662 8.405957 9.653442 48 H 7.094598 9.859467 12.301021 6.166394 8.256610 6 7 8 9 10 6 N 0.000000 7 N 5.182985 0.000000 8 N 7.004644 2.252489 0.000000 9 N 7.585278 10.849487 12.931905 0.000000 10 C 3.196123 2.957062 4.400713 10.313233 0.000000 11 C 2.477244 4.453864 5.823873 10.000091 1.553948 12 C 3.552284 2.418759 3.593667 10.376126 1.543390 13 C 4.629812 3.287486 4.147073 11.734606 1.526369 14 C 2.979512 5.374468 6.881607 10.003668 2.537978 15 C 1.293751 4.920792 6.448199 8.841261 2.524754 16 C 5.497825 4.074251 4.237522 12.850908 2.558710 17 C 5.430623 3.615945 4.528886 12.091658 2.539367 18 C 1.375108 6.043195 7.790765 6.845653 4.381681 19 C 6.820587 4.963923 4.700940 14.136311 3.846561 20 C 6.765707 4.583544 4.966746 13.437981 3.828483 21 C 6.058526 2.197211 1.319332 12.410331 3.519464 22 C 2.308199 6.444269 7.888282 7.757176 4.737676 23 C 7.342036 5.152959 5.027502 14.377994 4.311168 24 C 2.445795 6.799567 8.708858 5.379374 5.489841 25 C 6.488015 1.320565 1.351530 11.993152 4.057531 26 C 3.731518 7.950549 9.767541 4.820271 6.767907 27 C 2.814649 6.664849 8.758739 4.822746 5.556584 28 C 4.861063 8.834294 10.739962 3.501492 7.865023 29 C 4.195752 7.693052 9.828183 3.503691 6.846275 30 C 5.051553 8.723289 10.772297 2.586547 7.903934 31 C 6.444537 9.869299 11.942959 1.159134 9.221497 32 H 3.318408 4.921461 5.907276 10.901197 2.133795 33 H 2.983571 2.711935 4.198176 9.398748 2.148315 34 H 3.947989 3.294561 3.911828 10.978519 2.193775 35 H 2.718306 5.308206 7.079371 9.188241 2.805300 36 H 4.009942 5.448556 6.768663 10.944006 2.747712 37 H 3.225490 6.382630 7.832356 10.058945 3.485065 38 H 3.771855 2.024619 4.126159 9.658161 1.926766 39 H 5.186270 3.568082 4.906321 11.371169 2.703085 40 H 7.562348 5.763753 5.177790 14.987335 4.705402 41 H 7.497673 5.195377 5.611237 13.830277 4.698547 42 H 6.360659 3.221403 2.146714 12.972811 3.912046 43 H 3.347148 7.273260 8.611687 7.729908 5.745995 44 H 7.220632 2.096426 2.142850 12.235880 4.891905 45 H 4.092250 8.317228 9.970151 5.620737 7.052072 46 H 2.429823 5.952098 8.106500 5.641595 4.783863 47 H 5.825494 9.764336 11.602639 3.480167 8.838635 48 H 4.822834 7.866839 10.067137 3.484238 7.180145 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531866 3.652839 1.392085 3.569155 4.867825 18 C 3.658556 4.376070 5.854062 4.257387 2.213509 19 C 4.438242 4.369294 2.442853 4.869314 5.811211 20 C 4.705958 4.807710 2.431211 4.633199 6.121449 21 C 4.792485 2.524274 3.430206 5.995448 5.367904 22 C 3.902427 4.461887 6.132115 4.768142 2.429738 23 C 5.048237 5.069987 2.784825 5.167895 6.493154 24 C 4.915215 5.508032 6.981455 5.285546 3.572002 25 C 5.581859 3.462034 4.001975 6.490044 6.151604 26 C 6.145258 6.625473 8.271001 6.570149 4.715961 27 C 5.181855 5.786503 6.988417 5.293022 4.101435 28 C 7.329148 7.760183 9.367131 7.627584 5.958357 29 C 6.539212 7.054972 8.251910 6.554693 5.483142 30 C 7.503370 7.952780 9.363875 7.625718 6.284006 31 C 8.874730 9.279115 10.659596 8.923514 7.692763 32 H 1.090909 2.809890 2.624655 2.155847 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616017 34 H 2.714709 1.085759 2.893529 4.194757 3.000034 35 H 2.150168 4.148584 3.528803 1.086877 2.711538 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421212 2.687097 3.747318 3.731809 39 H 3.705778 3.898971 2.123131 3.542345 4.879642 40 H 5.157657 5.039497 3.415598 5.665203 6.461241 41 H 5.579976 5.722165 3.413908 5.319234 6.970769 42 H 4.941481 2.860346 3.750634 6.231072 5.504981 43 H 4.934606 5.319158 7.125328 5.813642 3.485945 44 H 6.436954 4.441599 4.785247 7.210738 7.007644 45 H 6.334617 6.780254 8.538507 6.894162 4.845170 46 H 4.521984 5.207444 6.144286 4.512539 3.688531 47 H 8.268989 8.651652 10.348441 8.608242 6.854201 48 H 6.997462 7.504551 8.500712 6.866519 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740131 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748247 1.387872 8.077299 2.420073 0.000000 21 C 3.401693 4.188868 6.810067 4.132175 4.811301 22 C 6.622010 7.215994 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873366 7.707095 1.466545 9.218330 9.076051 25 C 4.522071 4.152411 7.324290 5.119994 4.785258 26 C 9.082693 9.060446 2.503789 10.443886 10.427439 27 C 8.062420 7.476670 2.472040 9.353512 8.844215 28 C 10.269839 10.044235 3.769025 11.621619 11.421969 29 C 9.376099 8.636368 3.748344 10.648602 9.991153 30 C 10.406889 9.859892 4.259134 11.720167 11.229650 31 C 11.747948 11.072200 5.686526 13.045293 12.430063 32 H 2.760757 3.816048 4.307099 3.974601 4.780507 33 H 4.116627 4.454892 3.600482 5.440115 5.705877 34 H 2.947706 4.203572 4.619992 4.235616 5.206033 35 H 4.577525 3.790579 4.033221 5.596531 4.954527 36 H 3.410568 2.925398 5.315527 4.185849 3.783051 37 H 4.577643 4.560709 4.306412 5.530256 5.511773 38 H 3.955557 2.861763 4.878228 5.004393 4.169977 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627492 1.078833 3.401773 41 H 3.827695 2.159742 8.836262 3.390063 1.079579 42 H 3.337429 4.694701 7.037919 4.003404 5.209333 43 H 7.533538 8.247666 2.209210 8.877614 9.507129 44 H 5.391183 4.668310 8.064570 5.860723 5.183916 45 H 9.207934 9.454715 2.733979 10.574570 10.798429 46 H 7.297891 6.518230 2.654314 8.542061 7.872304 47 H 11.200145 11.071684 4.642962 12.561963 12.449136 48 H 9.711821 8.716050 4.613207 10.926778 10.033972 21 22 23 24 25 21 C 0.000000 22 C 6.779117 0.000000 23 C 4.763961 8.793901 0.000000 24 C 7.855549 2.533940 9.729628 0.000000 25 C 2.084464 7.646406 5.213784 8.081989 0.000000 26 C 8.894203 3.025435 11.029768 1.398347 9.194432 27 C 8.061249 3.762840 9.671633 1.398261 7.945266 28 C 9.963834 4.404583 12.121819 2.416876 10.058858 29 C 9.225500 4.943086 10.895398 2.416971 8.926973 30 C 10.118768 5.206623 12.066158 2.792830 9.941388 31 C 11.367606 6.610791 13.329276 4.220242 11.045726 32 H 4.770649 4.224788 4.817991 5.677295 5.910542 33 H 3.242819 3.771067 6.090847 4.616614 3.878309 34 H 2.644689 4.384657 5.191434 5.897521 4.125515 35 H 6.310051 4.835072 5.723789 4.810863 6.487521 36 H 5.977603 5.788432 4.313070 6.336929 6.423136 37 H 6.866260 4.695703 5.916853 5.335837 7.509458 38 H 3.744250 5.583464 5.056322 5.568216 3.225016 39 H 4.677000 7.180483 3.364923 7.309975 4.235181 40 H 4.579940 8.490241 2.155678 9.945881 5.813358 41 H 5.646054 9.351303 2.135780 9.736804 5.299505 42 H 1.077184 6.804324 4.890038 8.198318 3.140979 43 H 7.494813 1.076210 9.760311 2.939979 8.429565 44 H 3.124941 8.495855 5.741664 8.693325 1.076914 45 H 9.011513 2.729683 11.279785 2.155524 9.532042 46 H 7.459790 4.019049 8.763151 2.137852 7.238915 47 H 10.810620 5.065867 13.112113 3.397103 10.964014 48 H 9.577495 5.880649 11.040658 3.397269 9.060314 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709668 3.711183 2.447279 2.448243 1.427413 32 H 6.801116 6.111399 8.060214 7.485268 8.364350 33 H 5.683081 4.930758 6.780145 6.161218 6.991064 34 H 6.904076 6.389460 8.132980 7.699827 8.489108 35 H 6.154058 4.566875 7.078227 5.745419 6.907990 36 H 7.641020 6.261832 8.679108 7.487955 8.616838 37 H 6.509830 5.479182 7.585255 6.717542 7.680374 38 H 6.877196 5.237855 7.731415 6.311343 7.489361 39 H 8.691699 6.901264 9.567390 7.968577 9.250508 40 H 11.114510 10.187364 12.340973 11.509875 12.527405 41 H 11.112882 9.373141 12.032937 10.440316 11.731616 42 H 9.171260 8.561744 10.321337 9.782270 10.604305 43 H 2.918828 4.306074 4.251704 5.305725 5.288017 44 H 9.808549 8.415061 10.570417 9.286657 10.334935 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389364 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142088 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306371 3.327114 0.000000 34 H 9.856652 2.570087 1.773806 0.000000 35 H 8.143565 3.051623 4.220263 4.676699 0.000000 36 H 9.884993 2.508027 4.710709 4.521314 1.771463 37 H 8.978678 2.481899 4.887173 4.824645 1.768657 38 H 8.657668 4.021543 2.529927 3.476780 3.440752 39 H 10.394488 4.259541 4.486747 4.652165 3.443395 40 H 13.879105 4.514129 6.118355 4.702427 6.482713 41 H 12.867555 5.747757 6.554959 6.208625 5.499041 42 H 11.900061 4.686914 3.637234 2.543455 6.701514 43 H 6.622183 5.159573 4.588965 5.145647 5.893022 44 H 11.350275 6.844942 4.764524 5.173378 7.097584 45 H 4.571780 6.839144 5.868022 6.892946 6.635752 46 H 4.588671 5.532927 4.465321 5.913508 3.687827 47 H 2.665194 8.940578 7.656444 8.957686 8.102564 48 H 2.666931 8.006112 6.663921 8.250421 5.947666 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028808 4.587617 2.402023 0.000000 40 H 5.014964 6.205172 5.974234 4.938198 0.000000 41 H 4.424292 6.190688 4.727877 2.497203 4.284115 42 H 6.213485 6.991133 4.555036 5.339303 4.215621 43 H 6.831299 5.669605 6.558452 8.232415 9.326654 44 H 7.099121 8.263962 3.743657 4.595577 6.582403 45 H 7.974321 6.750540 7.385429 9.197527 11.157821 46 H 5.407425 4.835925 4.356336 5.888379 9.426267 47 H 9.672772 8.510423 8.749169 10.620543 13.244719 48 H 7.710299 7.103027 6.418218 7.943922 11.844258 41 42 43 44 45 41 H 0.000000 42 H 6.129869 0.000000 43 H 10.389996 7.450794 0.000000 44 H 5.499793 4.153195 9.282443 0.000000 45 H 11.556354 9.167875 2.261214 10.224084 0.000000 46 H 8.355368 8.021426 4.768563 7.681319 4.279780 47 H 13.081442 11.122994 4.704115 11.483424 2.451531 48 H 10.377511 10.221719 6.322809 9.308747 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891821 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3699023052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3300693556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3310 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000110 -0.000003236 -0.000002371 2 9 0.000000095 -0.000003777 -0.000001658 3 9 0.000000230 -0.000000438 -0.000001689 4 8 0.000000069 0.000001549 0.000000464 5 7 -0.000000758 -0.000001836 0.000002621 6 7 -0.000000005 0.000000248 -0.000001058 7 7 -0.000001158 -0.000000399 0.000004262 8 7 -0.000001354 -0.000002224 0.000004817 9 7 -0.000000220 0.000005650 0.000001879 10 6 -0.000000113 -0.000000484 -0.000000113 11 6 0.000000553 -0.000000568 -0.000001890 12 6 -0.000000327 -0.000001892 0.000001404 13 6 -0.000000122 -0.000000439 -0.000000765 14 6 0.000000930 0.000000964 -0.000003528 15 6 0.000000449 -0.000001273 -0.000001768 16 6 0.000000286 -0.000002118 -0.000001120 17 6 0.000000469 0.000001291 -0.000000081 18 6 0.000000192 -0.000000488 -0.000001278 19 6 0.000000608 -0.000002133 -0.000001278 20 6 0.000000204 0.000001338 -0.000000865 21 6 -0.000000739 -0.000003723 0.000003473 22 6 0.000000383 -0.000002716 -0.000001235 23 6 0.000000310 -0.000000388 -0.000001404 24 6 0.000000197 0.000000777 -0.000000426 25 6 -0.000001397 -0.000000677 0.000004990 26 6 0.000000237 0.000000114 -0.000000282 27 6 0.000000166 0.000002774 -0.000000154 28 6 0.000000011 0.000001380 0.000000284 29 6 0.000000030 0.000003897 0.000000790 30 6 -0.000000030 0.000003333 0.000000652 31 6 -0.000000389 0.000004514 0.000001540 32 1 0.000000736 -0.000001988 -0.000002896 33 1 -0.000000608 -0.000001724 0.000001759 34 1 -0.000000291 -0.000003418 0.000000402 35 1 0.000000791 0.000002302 -0.000002791 36 1 0.000001084 0.000001353 -0.000003673 37 1 0.000001241 0.000000806 -0.000004850 38 1 -0.000000448 0.000001444 0.000001813 39 1 0.000000066 0.000002673 0.000000043 40 1 0.000000299 -0.000003514 -0.000001988 41 1 0.000000226 0.000002687 -0.000000689 42 1 -0.000000977 -0.000004570 0.000002818 43 1 0.000000329 -0.000003495 -0.000001184 44 1 -0.000001560 0.000000378 0.000006132 45 1 0.000000112 -0.000001405 -0.000000648 46 1 0.000000214 0.000003175 0.000000067 47 1 -0.000000075 0.000000839 0.000000367 48 1 -0.000000055 0.000005439 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006132 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000092 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= 4.27D-11 DEPred=-6.25D-12 R=-6.84D+00 Trust test=-6.84D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00133 0.00270 0.00340 0.00378 0.00577 Eigenvalues --- 0.00836 0.00923 0.01097 0.01453 0.01595 Eigenvalues --- 0.01758 0.01850 0.01922 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02202 0.02222 0.02226 Eigenvalues --- 0.02237 0.02244 0.02255 0.02271 0.02288 Eigenvalues --- 0.02293 0.02316 0.02320 0.02330 0.02415 Eigenvalues --- 0.02474 0.02527 0.02662 0.03135 0.04011 Eigenvalues --- 0.04925 0.05127 0.05508 0.05587 0.05683 Eigenvalues --- 0.05766 0.05884 0.06062 0.06361 0.06797 Eigenvalues --- 0.07882 0.08283 0.08523 0.09321 0.12965 Eigenvalues --- 0.15191 0.15303 0.15729 0.15985 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16015 0.16070 0.16255 0.16814 0.17220 Eigenvalues --- 0.18034 0.19238 0.20157 0.22074 0.22138 Eigenvalues --- 0.22344 0.23006 0.23287 0.24029 0.24091 Eigenvalues --- 0.24508 0.24865 0.24898 0.25006 0.25050 Eigenvalues --- 0.25185 0.25619 0.25963 0.26025 0.27558 Eigenvalues --- 0.28469 0.28515 0.29652 0.30475 0.32127 Eigenvalues --- 0.32720 0.33580 0.34209 0.34932 0.34971 Eigenvalues --- 0.35002 0.35152 0.35276 0.35360 0.35884 Eigenvalues --- 0.35923 0.35946 0.35984 0.36042 0.36116 Eigenvalues --- 0.36146 0.36184 0.36429 0.36529 0.36600 Eigenvalues --- 0.37216 0.41301 0.42178 0.42914 0.43295 Eigenvalues --- 0.43816 0.44069 0.45265 0.46140 0.46749 Eigenvalues --- 0.46992 0.47279 0.47884 0.48103 0.48421 Eigenvalues --- 0.49024 0.49161 0.49619 0.51168 0.52924 Eigenvalues --- 0.53674 0.54371 0.56007 0.57164 0.60623 Eigenvalues --- 0.63781 0.66125 1.29002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.38997793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25825 0.74175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 0.00000 -0.00000 2.64067 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0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 -0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 -0.00000 0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 0.00000 2.07512 A40 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 0.00000 2.05676 A44 2.09740 -0.00000 -0.00000 0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21519 -0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 0.00000 2.24988 A60 2.06792 0.00000 -0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 -0.00000 0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 -0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 0.00000 2.08163 A65 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 -0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 -0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 -0.00000 0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09194 A79 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 -0.00000 0.00000 3.13503 D5 -2.87137 0.00000 -0.00000 -0.00000 -0.00001 -2.87138 D6 -0.79458 -0.00000 -0.00000 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D25 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 -0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D30 -0.90735 -0.00000 -0.00000 -0.00000 -0.00000 -0.90735 D31 1.24259 0.00000 -0.00000 -0.00000 -0.00000 1.24259 D32 -2.99008 -0.00000 -0.00000 -0.00000 -0.00000 -2.99008 D33 -2.96869 0.00000 -0.00000 -0.00000 -0.00000 -2.96869 D34 -0.81875 0.00000 -0.00000 -0.00000 -0.00000 -0.81876 D35 1.23177 0.00000 -0.00000 -0.00000 -0.00000 1.23177 D36 1.18740 -0.00000 -0.00000 -0.00000 -0.00000 1.18740 D37 -2.94585 0.00000 -0.00000 -0.00000 -0.00000 -2.94585 D38 -0.89533 -0.00000 -0.00000 -0.00000 -0.00000 -0.89533 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 -0.00000 0.00000 -0.00000 -0.79372 D41 -2.89685 0.00000 0.00000 0.00000 0.00000 -2.89685 D42 -2.94914 -0.00000 -0.00000 0.00000 0.00000 -2.94914 D43 1.25176 -0.00000 -0.00000 0.00000 -0.00000 1.25176 D44 -0.85137 -0.00000 -0.00000 0.00000 -0.00000 -0.85137 D45 -0.83476 0.00000 0.00000 0.00000 0.00000 -0.83476 D46 -2.91705 -0.00000 -0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 0.00000 -0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 -0.00000 0.00000 -0.00000 -3.03352 D49 0.11022 -0.00000 -0.00000 0.00000 -0.00000 0.11021 D50 1.19110 -0.00000 -0.00000 0.00000 -0.00000 1.19110 D51 -1.94834 -0.00000 -0.00000 0.00000 -0.00000 -1.94834 D52 -0.92964 0.00000 -0.00000 0.00000 0.00000 -0.92964 D53 2.21409 0.00000 -0.00000 0.00000 -0.00000 2.21409 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 0.00000 0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 0.00000 0.00000 -3.06614 D57 -1.03558 0.00000 -0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 0.00000 -0.00000 0.00000 0.00000 -3.13399 D59 1.05301 0.00000 0.00000 0.00000 0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 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0.00281 -0.00000 -0.00000 0.00000 0.00000 0.00281 D80 -3.13549 -0.00000 -0.00000 0.00000 -0.00000 -3.13549 D81 0.00118 -0.00000 -0.00000 0.00000 0.00000 0.00118 D82 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 0.00000 0.00000 0.00000 0.00000 -0.00651 D85 0.00403 -0.00000 -0.00000 0.00000 -0.00000 0.00403 D86 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13594 D87 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D88 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D89 -3.03543 -0.00000 -0.00002 0.00000 -0.00002 -3.03546 D90 0.10640 -0.00000 -0.00002 0.00000 -0.00002 0.10638 D91 0.11196 -0.00000 -0.00002 0.00000 -0.00002 0.11194 D92 -3.02939 -0.00000 -0.00002 0.00000 -0.00002 -3.02941 D93 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13761 0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01256 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14100 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.13087 -0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00653 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.133015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591629 2.605006 2 9 0 -3.552941 -0.920437 1.743602 3 9 0 -6.929927 -0.948421 -1.487219 4 8 0 -0.781895 0.294394 -1.226499 5 7 0 -2.161041 1.985837 0.795414 6 7 0 1.557121 -1.052900 0.243446 7 7 0 -1.950179 2.721880 -0.316304 8 7 0 -3.767398 3.465822 0.787313 9 7 0 8.635599 0.817438 -1.739843 10 6 0 -1.499672 -0.194228 -0.122512 11 6 0 -0.867842 -1.558428 0.270557 12 6 0 -1.360712 0.809226 1.041887 13 6 0 -2.968094 -0.399483 -0.485018 14 6 0 -0.773114 -2.485102 -0.938199 15 6 0 0.485777 -1.379698 0.890916 16 6 0 -3.928623 -0.755489 0.453840 17 6 0 -3.409841 -0.237402 -1.795166 18 6 0 2.648439 -0.944558 1.073028 19 6 0 -5.262026 -0.945812 0.152889 20 6 0 -4.739061 -0.419199 -2.150573 21 6 0 -3.254277 2.433123 1.428312 22 6 0 2.387833 -1.199261 2.391999 23 6 0 -5.642918 -0.770317 -1.165491 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938411 3.596713 -0.272064 26 6 0 5.117096 -0.566059 1.250321 27 6 0 4.007914 -0.215429 -0.858599 28 6 0 6.324079 -0.208105 0.682054 29 6 0 5.210713 0.143334 -1.437217 30 6 0 6.377858 0.149773 -0.668839 31 6 0 7.623586 0.518349 -1.260296 32 1 0 -1.528126 -1.995593 1.020886 33 1 0 -0.314378 1.100775 1.115754 34 1 0 -1.681937 0.381187 1.986593 35 1 0 -0.089572 -2.061827 -1.669574 36 1 0 -1.750888 -2.614211 -1.399421 37 1 0 -0.400413 -3.461580 -0.634095 38 1 0 -1.004127 1.236104 -1.314573 39 1 0 -2.679875 0.031735 -2.543819 40 1 0 -5.973355 -1.216744 0.917407 41 1 0 -5.075839 -0.292651 -3.168442 42 1 0 -3.625289 1.984724 2.334742 43 1 0 3.061754 -1.176714 3.230778 44 1 0 -3.056484 4.353964 -1.028619 45 1 0 5.093249 -0.849834 2.293102 46 1 0 3.098771 -0.222736 -1.441243 47 1 0 7.227972 -0.206524 1.273734 48 1 0 5.254317 0.420002 -2.480711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532017 4.239813 6.277807 0.000000 5 N 4.945833 3.358999 6.046698 2.975090 0.000000 6 N 2.557870 5.327358 8.662338 3.073587 4.833562 7 N 5.861042 4.480908 6.296034 2.843595 1.349866 8 N 7.011095 4.494413 5.887328 4.798606 2.184217 9 N 9.332587 12.795121 15.667409 9.445967 11.151687 10 C 3.793001 2.868044 5.649681 1.404544 2.456152 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549705 2.879238 6.364107 2.397010 1.444192 13 C 4.968305 2.362242 4.123332 2.410544 2.824994 14 C 3.953187 4.167453 6.369392 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282708 16 C 5.203668 1.353452 3.579491 3.718561 3.279617 17 C 6.194921 3.606923 3.604356 2.740856 3.635024 18 C 2.534962 6.237578 9.914635 4.311615 5.638740 19 C 6.511299 2.334948 2.339200 4.848958 4.315497 20 C 7.345608 4.101551 2.349470 4.125808 4.594478 21 C 5.787866 3.381564 5.783214 4.211278 1.340071 22 C 1.711849 5.982555 10.096133 5.037034 5.778079 23 C 7.454660 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607271 11.057437 5.101440 6.625311 25 C 6.977969 4.984496 6.169850 4.057932 2.082963 26 C 4.699758 8.691286 12.360060 6.455472 7.725956 27 C 4.959935 8.027143 10.980383 4.830895 6.755542 28 C 6.070184 9.959410 13.450743 7.374954 8.764902 29 C 6.275319 9.383542 12.189732 5.998214 7.919736 30 C 6.752023 10.275505 13.378076 7.182894 8.855957 31 C 8.175698 11.662258 14.629000 8.408532 10.105365 32 H 2.792024 2.403779 6.047033 3.294183 4.037722 33 H 3.250936 3.868822 7.398660 2.520908 2.072708 34 H 3.180743 2.292145 6.432467 3.337900 2.055079 35 H 4.378746 4.994745 6.932776 2.495477 5.172112 36 H 4.823057 3.999358 5.441049 3.070640 5.113313 37 H 3.908731 4.695667 7.048287 3.821494 5.900650 38 H 5.136587 4.527644 6.317995 0.971577 2.520436 39 H 6.388164 4.477819 4.487767 2.325220 3.903611 40 H 6.927743 2.574646 2.601779 5.816453 4.980477 41 H 8.293886 5.180879 2.587313 4.749075 5.422150 42 H 5.646013 2.965577 5.842205 4.860509 2.124512 43 H 2.444682 6.784657 11.051937 6.066722 6.573456 44 H 7.932867 5.979213 6.582489 4.657576 3.120407 45 H 4.431691 8.663922 12.603861 6.943642 7.931508 46 H 4.881837 7.407787 10.055025 3.920856 6.127484 47 H 6.771006 10.814737 14.443662 8.405954 9.653435 48 H 7.094599 9.859483 12.301033 6.166416 8.256656 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004651 2.252489 0.000000 9 N 7.585279 10.849519 12.931929 0.000000 10 C 3.196127 2.957059 4.400719 10.313242 0.000000 11 C 2.477244 4.453862 5.823877 10.000092 1.553947 12 C 3.552290 2.418760 3.593668 10.376142 1.543390 13 C 4.629814 3.287479 4.147082 11.734614 1.526369 14 C 2.979510 5.374466 6.881614 10.003664 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074243 4.237530 12.850916 2.558710 17 C 5.430625 3.615937 4.528898 12.091666 2.539367 18 C 1.375108 6.043202 7.790767 6.845653 4.381682 19 C 6.820589 4.963914 4.700949 14.136318 3.846561 20 C 6.765708 4.583534 4.966759 13.437988 3.828483 21 C 6.058532 2.197211 1.319333 12.410351 3.519470 22 C 2.308199 6.444268 7.888275 7.757176 4.737674 23 C 7.342038 5.152949 5.027513 14.378001 4.311168 24 C 2.445796 6.799581 8.708866 5.379374 5.489845 25 C 6.488024 1.320565 1.351530 11.993184 4.057532 26 C 3.731519 7.950549 9.767531 4.820271 6.767906 27 C 2.814649 6.664888 8.758774 4.822746 5.556598 28 C 4.861065 8.834301 10.739959 3.501492 7.865024 29 C 4.195753 7.693095 9.828221 3.503691 6.846288 30 C 5.051554 8.723314 10.772316 2.586546 7.903942 31 C 6.444537 9.869328 11.942982 1.159134 9.221505 32 H 3.318408 4.921458 5.907279 10.901197 2.133795 33 H 2.983579 2.711939 4.198174 9.398766 2.148315 34 H 3.947995 3.294561 3.911826 10.978534 2.193775 35 H 2.718305 5.308206 7.079379 9.188238 2.805301 36 H 4.009941 5.448552 6.768672 10.944004 2.747712 37 H 3.225486 6.382628 7.832362 10.058936 3.485065 38 H 3.771863 2.024620 4.126165 9.658181 1.926766 39 H 5.186272 3.568075 4.906333 11.371177 2.703085 40 H 7.562350 5.763744 5.177798 14.987343 4.705402 41 H 7.497674 5.195367 5.611251 13.830283 4.698548 42 H 6.360664 3.221403 2.146713 12.972825 3.912055 43 H 3.347148 7.273259 8.611677 7.729907 5.745993 44 H 7.220642 2.096426 2.142850 12.235917 4.891906 45 H 4.092252 8.317211 9.970123 5.620737 7.052065 46 H 2.429822 5.952155 8.106553 5.641595 4.783884 47 H 5.825496 9.764334 11.602624 3.480167 8.838633 48 H 4.822835 7.866896 10.067191 3.484238 7.180164 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479688 17 C 3.531867 3.652839 1.392085 3.569156 4.867825 18 C 3.658556 4.376074 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869313 5.811211 20 C 4.705959 4.807710 2.431211 4.633199 6.121450 21 C 4.792489 2.524273 3.430217 5.995455 5.367905 22 C 3.902427 4.461884 6.132114 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167895 6.493155 24 C 4.915215 5.508040 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001976 6.490047 6.151605 26 C 6.145260 6.625470 8.271000 6.570154 4.715962 27 C 5.181856 5.786528 6.988428 5.293013 4.101436 28 C 7.329149 7.760184 9.367132 7.627587 5.958358 29 C 6.539213 7.054997 8.251921 6.554684 5.483142 30 C 7.503371 7.952794 9.363882 7.625715 6.284007 31 C 8.874731 9.279130 10.659603 8.923510 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714708 1.085759 2.893528 4.194756 3.000035 35 H 2.150169 4.148586 3.528803 1.086877 2.711538 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747318 3.731811 39 H 3.705779 3.898971 2.123131 3.542347 4.879642 40 H 5.157658 5.039497 3.415598 5.665202 6.461242 41 H 5.579977 5.722165 3.413909 5.319236 6.970770 42 H 4.941488 2.860346 3.750652 6.231082 5.504982 43 H 4.934606 5.319155 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007646 45 H 6.334619 6.780238 8.538501 6.894173 4.845170 46 H 4.521985 5.207482 6.144303 4.512521 3.688532 47 H 8.268991 8.651647 10.348439 8.608249 6.854202 48 H 6.997463 7.504585 8.500728 6.866506 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401704 4.188880 6.810067 4.132187 4.811315 22 C 6.622010 7.215993 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707098 1.466545 9.218333 9.076053 25 C 4.522070 4.152411 7.324296 5.119991 4.785257 26 C 9.082693 9.060445 2.503789 10.443886 10.427439 27 C 8.062431 7.476679 2.472041 9.353521 8.844224 28 C 10.269841 10.044237 3.769025 11.621621 11.421971 29 C 9.376110 8.636379 3.748344 10.648612 9.991162 30 C 10.406895 9.859898 4.259134 11.720173 11.229655 31 C 11.747956 11.072207 5.686526 13.045300 12.430070 32 H 2.760758 3.816050 4.307098 3.974602 4.780509 33 H 4.116627 4.454893 3.600486 5.440115 5.705877 34 H 2.947705 4.203571 4.619996 4.235615 5.206032 35 H 4.577524 3.790579 4.033221 5.596530 4.954527 36 H 3.410566 2.925399 5.315527 4.185847 3.783052 37 H 4.577642 4.560709 4.306411 5.530255 5.511774 38 H 3.955554 2.861757 4.878234 5.004389 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079579 42 H 3.337450 4.694721 7.037918 4.003427 5.209355 43 H 7.533538 8.247665 2.209210 8.877614 9.507128 44 H 5.391180 4.668308 8.064577 5.860717 5.183911 45 H 9.207929 9.454710 2.733979 10.574566 10.798426 46 H 7.297907 6.518245 2.654315 8.542074 7.872316 47 H 11.200143 11.071683 4.642962 12.561962 12.449136 48 H 9.711836 8.716065 4.613208 10.926791 10.033985 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763974 8.793901 0.000000 24 C 7.855555 2.533940 9.729631 0.000000 25 C 2.084465 7.646403 5.213782 8.082002 0.000000 26 C 8.894192 3.025433 11.029768 1.398347 9.194428 27 C 8.061279 3.762842 9.671642 1.398261 7.945305 28 C 9.963829 4.404581 12.121821 2.416876 10.058862 29 C 9.225532 4.943087 10.895407 2.416971 8.927016 30 C 10.118783 5.206623 12.066163 2.792830 9.941413 31 C 11.367624 6.610790 13.329283 4.220242 11.045755 32 H 4.770652 4.224788 4.817993 5.677295 5.910542 33 H 3.242815 3.771062 6.090847 4.616623 3.878311 34 H 2.644687 4.384656 5.191432 5.897529 4.125514 35 H 6.310059 4.835073 5.723789 4.810863 6.487526 36 H 5.977611 5.788433 4.313070 6.336928 6.423139 37 H 6.866265 4.695706 5.916853 5.335833 7.509461 38 H 3.744256 5.583464 5.056317 5.568227 3.225020 39 H 4.677011 7.180482 3.364923 7.309977 4.235183 40 H 4.579950 8.490242 2.155678 9.945884 5.813355 41 H 5.646068 9.351302 2.135780 9.736807 5.299505 42 H 1.077184 6.804314 4.890062 8.198321 3.140979 43 H 7.494802 1.076210 9.760311 2.939979 8.429560 44 H 3.124942 8.495853 5.741657 8.693339 1.076915 45 H 9.011485 2.729680 11.279782 2.155525 9.532020 46 H 7.459837 4.019052 8.763163 2.137852 7.238973 47 H 10.810605 5.065864 13.112113 3.397103 10.964007 48 H 9.577541 5.880650 11.040670 3.397269 9.060375 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485268 8.364350 33 H 5.683076 4.930788 6.780146 6.161248 6.991080 34 H 6.904073 6.389482 8.132982 7.699849 8.489121 35 H 6.154064 4.566865 7.078232 5.745411 6.907988 36 H 7.641025 6.261824 8.679111 7.487948 8.616836 37 H 6.509837 5.479165 7.585259 6.717525 7.680367 38 H 6.877197 5.237883 7.731420 6.311372 7.489379 39 H 8.691698 6.901274 9.567391 7.968588 9.250514 40 H 11.114510 10.187373 12.340974 11.509885 12.527411 41 H 11.112882 9.373148 12.032938 10.440324 11.731621 42 H 9.171246 8.561769 10.321328 9.782296 10.604315 43 H 2.918825 4.306076 4.251701 5.305726 5.288017 44 H 9.808547 8.415104 10.570422 9.286705 10.334964 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142088 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306389 3.327113 0.000000 34 H 9.856666 2.570084 1.773806 0.000000 35 H 8.143563 3.051623 4.220266 4.676699 0.000000 36 H 9.884991 2.508027 4.710710 4.521312 1.771463 37 H 8.978670 2.481898 4.887173 4.824643 1.768657 38 H 8.657687 4.021543 2.529932 3.476781 3.440754 39 H 10.394495 4.259543 4.486747 4.652164 3.443396 40 H 13.879112 4.514131 6.118355 4.702426 6.482711 41 H 12.867561 5.747760 6.554959 6.208624 5.499041 42 H 11.900073 4.686921 3.637228 2.543453 6.701524 43 H 6.622182 5.159573 4.588959 5.145645 5.893024 44 H 11.350308 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839145 5.868002 6.892932 6.635764 46 H 4.588671 5.532927 4.465367 5.913541 3.687807 47 H 2.665195 8.940579 7.656437 8.957682 8.102571 48 H 2.666931 8.006111 6.663961 8.250451 5.947652 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028811 4.587619 2.402016 0.000000 40 H 5.014962 6.205170 5.974231 4.938198 0.000000 41 H 4.424294 6.190690 4.727871 2.497203 4.284115 42 H 6.213498 6.991141 4.555044 5.339319 4.215644 43 H 6.831300 5.669609 6.558452 8.232413 9.326655 44 H 7.099122 8.263963 3.743660 4.595577 6.582396 45 H 7.974331 6.750557 7.385421 9.197522 11.157817 46 H 5.407410 4.835896 4.356378 5.888394 9.426280 47 H 9.672778 8.510432 8.749169 10.620542 13.244718 48 H 7.710287 7.103002 6.418257 7.943937 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389996 7.450780 0.000000 44 H 5.499788 4.153195 9.282440 0.000000 45 H 11.556352 9.167844 2.261207 10.224064 0.000000 46 H 8.355379 8.021467 4.768566 7.681380 4.279781 47 H 13.081442 11.122975 4.704111 11.483419 2.451530 48 H 10.377522 10.221759 6.322811 9.308815 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693662110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295332731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1297 384. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000341 -0.000003368 -0.000002098 2 9 0.000000154 -0.000003801 -0.000001451 3 9 0.000000348 -0.000000422 -0.000001676 4 8 -0.000000092 0.000001501 0.000000551 5 7 -0.000000742 -0.000001904 0.000002764 6 7 0.000000246 0.000000241 -0.000001211 7 7 -0.000001062 -0.000000296 0.000004084 8 7 -0.000001411 -0.000002322 0.000004856 9 7 -0.000000202 0.000005657 0.000001883 10 6 0.000000005 -0.000000385 -0.000000203 11 6 0.000000518 -0.000000703 -0.000002098 12 6 -0.000000412 -0.000001932 0.000001233 13 6 0.000000067 -0.000000422 -0.000000612 14 6 0.000000931 0.000001052 -0.000003438 15 6 0.000000388 -0.000001173 -0.000001830 16 6 0.000000277 -0.000002077 -0.000001224 17 6 0.000000225 0.000001310 -0.000000325 18 6 0.000000273 -0.000000520 -0.000001014 19 6 0.000000333 -0.000002151 -0.000001511 20 6 0.000000265 0.000001348 -0.000000787 21 6 -0.000000923 -0.000003391 0.000003379 22 6 0.000000254 -0.000002622 -0.000001407 23 6 0.000000331 -0.000000407 -0.000001283 24 6 0.000000123 0.000000748 -0.000000427 25 6 -0.000001327 -0.000000781 0.000005025 26 6 0.000000132 0.000000101 -0.000000338 27 6 0.000000132 0.000002705 0.000000091 28 6 0.000000024 0.000001384 0.000000148 29 6 0.000000097 0.000003958 0.000000758 30 6 -0.000000020 0.000003292 0.000000799 31 6 -0.000000329 0.000004541 0.000001486 32 1 0.000000651 -0.000002003 -0.000002820 33 1 -0.000000548 -0.000001717 0.000001708 34 1 -0.000000290 -0.000003446 0.000000564 35 1 0.000000823 0.000002347 -0.000002801 36 1 0.000001027 0.000001354 -0.000003697 37 1 0.000001270 0.000000764 -0.000004831 38 1 -0.000000385 0.000001477 0.000001850 39 1 0.000000109 0.000002653 0.000000024 40 1 0.000000338 -0.000003504 -0.000001978 41 1 0.000000266 0.000002671 -0.000000617 42 1 -0.000000950 -0.000004677 0.000002798 43 1 0.000000201 -0.000003504 -0.000001304 44 1 -0.000001579 0.000000363 0.000006180 45 1 0.000000114 -0.000001419 -0.000000697 46 1 0.000000136 0.000003194 0.000000041 47 1 -0.000000085 0.000000824 0.000000328 48 1 -0.000000042 0.000005460 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000028 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= -8.19D-12 DEPred=-2.13D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00270 0.00351 0.00385 0.00578 Eigenvalues --- 0.00840 0.00926 0.01112 0.01449 0.01592 Eigenvalues --- 0.01762 0.01850 0.01923 0.02106 0.02119 Eigenvalues --- 0.02180 0.02186 0.02199 0.02222 0.02226 Eigenvalues --- 0.02237 0.02243 0.02255 0.02271 0.02287 Eigenvalues --- 0.02291 0.02316 0.02320 0.02330 0.02413 Eigenvalues --- 0.02478 0.02527 0.02646 0.03105 0.04012 Eigenvalues --- 0.04925 0.05148 0.05533 0.05587 0.05683 Eigenvalues --- 0.05764 0.05897 0.06065 0.06368 0.06807 Eigenvalues --- 0.07874 0.08289 0.08532 0.09328 0.12959 Eigenvalues --- 0.15169 0.15281 0.15719 0.15983 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16016 0.16068 0.16259 0.16850 0.17213 Eigenvalues --- 0.17952 0.19243 0.20262 0.21990 0.22096 Eigenvalues --- 0.22330 0.23007 0.23280 0.24027 0.24102 Eigenvalues --- 0.24511 0.24860 0.24886 0.25004 0.25061 Eigenvalues --- 0.25190 0.25617 0.25902 0.25954 0.27539 Eigenvalues --- 0.28479 0.28552 0.29674 0.30412 0.32206 Eigenvalues --- 0.32805 0.33572 0.34208 0.34886 0.34972 Eigenvalues --- 0.34998 0.35135 0.35274 0.35355 0.35873 Eigenvalues --- 0.35918 0.35941 0.35981 0.36042 0.36097 Eigenvalues --- 0.36144 0.36191 0.36433 0.36523 0.36597 Eigenvalues --- 0.37117 0.41329 0.42162 0.42916 0.43321 Eigenvalues --- 0.43754 0.44207 0.45129 0.46151 0.46655 Eigenvalues --- 0.46992 0.47284 0.47813 0.48073 0.48417 Eigenvalues --- 0.49032 0.49135 0.49629 0.51192 0.52937 Eigenvalues --- 0.53698 0.54365 0.55745 0.57069 0.60694 Eigenvalues --- 0.63788 0.66254 1.29017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.60000124D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47409184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 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0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.138287D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591625 2.605005 2 9 0 -3.552941 -0.920444 1.743600 3 9 0 -6.929928 -0.948420 -1.487219 4 8 0 -0.781896 0.294395 -1.226499 5 7 0 -2.161042 1.985836 0.795416 6 7 0 1.557121 -1.052899 0.243445 7 7 0 -1.950180 2.721879 -0.316302 8 7 0 -3.767398 3.465822 0.787318 9 7 0 8.635602 0.817433 -1.739842 10 6 0 -1.499673 -0.194228 -0.122512 11 6 0 -0.867841 -1.558428 0.270555 12 6 0 -1.360712 0.809225 1.041888 13 6 0 -2.968094 -0.399483 -0.485018 14 6 0 -0.773113 -2.485100 -0.938201 15 6 0 0.485777 -1.379697 0.890915 16 6 0 -3.928624 -0.755492 0.453839 17 6 0 -3.409843 -0.237398 -1.795166 18 6 0 2.648439 -0.944556 1.073028 19 6 0 -5.262026 -0.945815 0.152889 20 6 0 -4.739062 -0.419195 -2.150572 21 6 0 -3.254277 2.433122 1.428315 22 6 0 2.387833 -1.199260 2.391998 23 6 0 -5.642919 -0.770316 -1.165491 24 6 0 3.942546 -0.573192 0.491536 25 6 0 -2.938412 3.596712 -0.272062 26 6 0 5.117095 -0.566049 1.250324 27 6 0 4.007917 -0.215439 -0.858603 28 6 0 6.324078 -0.208097 0.682056 29 6 0 5.210716 0.143323 -1.437220 30 6 0 6.377860 0.149770 -0.668839 31 6 0 7.623588 0.518345 -1.260295 32 1 0 -1.528126 -1.995594 1.020884 33 1 0 -0.314378 1.100774 1.115755 34 1 0 -1.681938 0.381185 1.986594 35 1 0 -0.089571 -2.061825 -1.669577 36 1 0 -1.750886 -2.614210 -1.399424 37 1 0 -0.400411 -3.461579 -0.634099 38 1 0 -1.004128 1.236105 -1.314572 39 1 0 -2.679877 0.031742 -2.543818 40 1 0 -5.973355 -1.216749 0.917405 41 1 0 -5.075841 -0.292643 -3.168441 42 1 0 -3.625288 1.984724 2.334745 43 1 0 3.061754 -1.176713 3.230777 44 1 0 -3.056486 4.353963 -1.028616 45 1 0 5.093245 -0.849816 2.293106 46 1 0 3.098776 -0.222752 -1.441249 47 1 0 7.227969 -0.206509 1.273739 48 1 0 5.254322 0.419983 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945828 3.359003 6.046698 2.975089 0.000000 6 N 2.557870 5.327358 8.662339 3.073587 4.833561 7 N 5.861038 4.480911 6.296033 2.843594 1.349866 8 N 7.011091 4.494418 5.887329 4.798607 2.184217 9 N 9.332587 12.795123 15.667411 9.445970 11.151691 10 C 3.792999 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549701 2.879240 6.364107 2.397010 1.444192 13 C 4.968303 2.362242 4.123332 2.410544 2.824994 14 C 3.953188 4.167451 6.369394 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282707 16 C 5.203666 1.353452 3.579491 3.718561 3.279619 17 C 6.194920 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237577 9.914636 4.311615 5.638739 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594476 21 C 5.787861 3.381570 5.783215 4.211278 1.340071 22 C 1.711849 5.982554 10.096134 5.037034 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607271 11.057439 5.101441 6.625311 25 C 6.977964 4.984500 6.169848 4.057932 2.082963 26 C 4.699758 8.691285 12.360061 6.455471 7.725952 27 C 4.959936 8.027146 10.980386 4.830899 6.755549 28 C 6.070184 9.959409 13.450744 7.374954 8.764899 29 C 6.275319 9.383544 12.189735 5.998219 7.919743 30 C 6.752023 10.275506 13.378078 7.182896 8.855959 31 C 8.175697 11.662260 14.629002 8.408534 10.105367 32 H 2.792024 2.403777 6.047034 3.294182 4.037723 33 H 3.250931 3.868824 7.398660 2.520908 2.072708 34 H 3.180740 2.292147 6.432466 3.337899 2.055079 35 H 4.378747 4.994743 6.932778 2.495476 5.172111 36 H 4.823058 3.999355 5.441051 3.070640 5.113313 37 H 3.908733 4.695664 7.048289 3.821493 5.900650 38 H 5.136584 4.527645 6.317995 0.971577 2.520435 39 H 6.388164 4.477819 4.487767 2.325220 3.903608 40 H 6.927742 2.574646 2.601779 5.816454 4.980479 41 H 8.293886 5.180879 2.587313 4.749075 5.422148 42 H 5.646008 2.965584 5.842207 4.860509 2.124513 43 H 2.444682 6.784656 11.051937 6.066722 6.573454 44 H 7.932863 5.979216 6.582487 4.657576 3.120407 45 H 4.431691 8.663919 12.603860 6.943639 7.931500 46 H 4.881838 7.407791 10.055029 3.920863 6.127496 47 H 6.771005 10.814735 14.443662 8.405952 9.653429 48 H 7.094599 9.859487 12.301037 6.166422 8.256668 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004651 2.252489 0.000000 9 N 7.585279 10.849523 12.931933 0.000000 10 C 3.196127 2.957058 4.400719 10.313244 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553947 12 C 3.552290 2.418760 3.593668 10.376145 1.543390 13 C 4.629815 3.287479 4.147084 11.734617 1.526369 14 C 2.979510 5.374466 6.881615 10.003663 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497828 4.074244 4.237534 12.850918 2.558710 17 C 5.430626 3.615934 4.528896 12.091669 2.539367 18 C 1.375108 6.043202 7.790766 6.845652 4.381683 19 C 6.820589 4.963914 4.700953 14.136320 3.846561 20 C 6.765710 4.583531 4.966758 13.437990 3.828483 21 C 6.058532 2.197211 1.319333 12.410354 3.519470 22 C 2.308199 6.444267 7.888273 7.757175 4.737674 23 C 7.342039 5.152948 5.027515 14.378004 4.311169 24 C 2.445796 6.799582 8.708866 5.379374 5.489846 25 C 6.488023 1.320565 1.351530 11.993188 4.057532 26 C 3.731520 7.950545 9.767526 4.820271 6.767905 27 C 2.814649 6.664897 8.758781 4.822745 5.556602 28 C 4.861065 8.834299 10.739956 3.501492 7.865024 29 C 4.195753 7.693104 9.828229 3.503690 6.846292 30 C 5.051554 8.723318 10.772318 2.586546 7.903944 31 C 6.444538 9.869332 11.942985 1.159134 9.221507 32 H 3.318408 4.921458 5.907280 10.901196 2.133795 33 H 2.983579 2.711940 4.198174 9.398769 2.148315 34 H 3.947995 3.294560 3.911826 10.978536 2.193775 35 H 2.718304 5.308205 7.079379 9.188237 2.805301 36 H 4.009941 5.448552 6.768673 10.944003 2.747712 37 H 3.225485 6.382628 7.832363 10.058933 3.485065 38 H 3.771863 2.024619 4.126165 9.658184 1.926766 39 H 5.186273 3.568070 4.906330 11.371180 2.703085 40 H 7.562350 5.763746 5.177803 14.987344 4.705402 41 H 7.497676 5.195363 5.611248 13.830286 4.698548 42 H 6.360664 3.221403 2.146714 12.972827 3.912056 43 H 3.347148 7.273258 8.611675 7.729907 5.745993 44 H 7.220642 2.096426 2.142850 12.235922 4.891905 45 H 4.092252 8.317203 9.970112 5.620737 7.052062 46 H 2.429822 5.952169 8.106567 5.641594 4.783891 47 H 5.825496 9.764329 11.602617 3.480167 8.838631 48 H 4.822835 7.866910 10.067205 3.484237 7.180169 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061554 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858311 4.479687 17 C 3.531868 3.652838 1.392085 3.569159 4.867826 18 C 3.658556 4.376073 5.854064 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792489 2.524273 3.430218 5.995455 5.367904 22 C 3.902427 4.461883 6.132114 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493156 24 C 4.915216 5.508041 6.981459 5.285544 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151604 26 C 6.145260 6.625467 8.271000 6.570156 4.715962 27 C 5.181857 5.786534 6.988431 5.293010 4.101436 28 C 7.329150 7.760182 9.367132 7.627589 5.958358 29 C 6.539214 7.055003 8.251925 6.554681 5.483143 30 C 7.503372 7.952796 9.363884 7.625714 6.284007 31 C 8.874731 9.279133 10.659606 8.923509 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714708 1.085759 2.893528 4.194756 3.000034 35 H 2.150169 4.148586 3.528804 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747318 3.731811 39 H 3.705780 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039498 3.415598 5.665201 6.461241 41 H 5.579979 5.722164 3.413909 5.319239 6.970771 42 H 4.941489 2.860346 3.750654 6.231084 5.504982 43 H 4.934606 5.319154 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007645 45 H 6.334619 6.780231 8.538499 6.894176 4.845171 46 H 4.521986 5.207492 6.144308 4.512516 3.688533 47 H 8.268991 8.651643 10.348438 8.608251 6.854202 48 H 6.997463 7.504594 8.500733 6.866501 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401707 4.188879 6.810066 4.132190 4.811314 22 C 6.622010 7.215993 1.368383 7.974847 8.487408 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873370 7.707099 1.466545 9.218333 9.076055 25 C 4.522072 4.152408 7.324295 5.119992 4.785254 26 C 9.082692 9.060446 2.503789 10.443885 10.427439 27 C 8.062434 7.476683 2.472041 9.353524 8.844227 28 C 10.269840 10.044237 3.769025 11.621621 11.421971 29 C 9.376113 8.636383 3.748345 10.648615 9.991166 30 C 10.406897 9.859900 4.259134 11.720174 11.229658 31 C 11.747957 11.072209 5.686526 13.045302 12.430072 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116628 4.454892 3.600485 5.440116 5.705877 34 H 2.947706 4.203570 4.619996 4.235615 5.206031 35 H 4.577523 3.790581 4.033221 5.596530 4.954529 36 H 3.410565 2.925402 5.315527 4.185847 3.783056 37 H 4.577641 4.560712 4.306411 5.530255 5.511777 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337455 4.694721 7.037917 4.003432 5.209356 43 H 7.533538 8.247665 2.209210 8.877614 9.507129 44 H 5.391181 4.668304 8.064576 5.860718 5.183907 45 H 9.207927 9.454709 2.733980 10.574564 10.798425 46 H 7.297911 6.518250 2.654315 8.542078 7.872321 47 H 11.200142 11.071683 4.642962 12.561961 12.449136 48 H 9.711841 8.716070 4.613208 10.926796 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855555 2.533940 9.729632 0.000000 25 C 2.084465 7.646401 5.213780 8.082003 0.000000 26 C 8.894187 3.025433 11.029768 1.398347 9.194424 27 C 8.061286 3.762842 9.671645 1.398261 7.945314 28 C 9.963826 4.404581 12.121821 2.416876 10.058859 29 C 9.225539 4.943087 10.895411 2.416971 8.927025 30 C 10.118785 5.206622 12.066166 2.792830 9.941417 31 C 11.367627 6.610790 13.329285 4.220241 11.045759 32 H 4.770653 4.224788 4.817994 5.677295 5.910542 33 H 3.242815 3.771061 6.090847 4.616624 3.878311 34 H 2.644687 4.384655 5.191432 5.897529 4.125514 35 H 6.310059 4.835074 5.723790 4.810863 6.487525 36 H 5.977613 5.788434 4.313072 6.336928 6.423139 37 H 6.866266 4.695706 5.916855 5.335832 7.509460 38 H 3.744256 5.583463 5.056317 5.568228 3.225019 39 H 4.677009 7.180482 3.364922 7.309979 4.235178 40 H 4.579954 8.490241 2.155678 9.945885 5.813357 41 H 5.646066 9.351303 2.135780 9.736808 5.299500 42 H 1.077184 6.804311 4.890065 8.198321 3.140979 43 H 7.494800 1.076210 9.760311 2.939979 8.429559 44 H 3.124942 8.495851 5.741656 8.693340 1.076915 45 H 9.011475 2.729679 11.279781 2.155525 9.532011 46 H 7.459849 4.019053 8.763167 2.137852 7.238988 47 H 10.810598 5.065864 13.112113 3.397103 10.964000 48 H 9.577553 5.880650 11.040675 3.397269 9.060390 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683072 4.930795 6.780143 6.161255 6.991083 34 H 6.904071 6.389488 8.132980 7.699855 8.489123 35 H 6.154066 4.566862 7.078233 5.745408 6.907988 36 H 7.641027 6.261822 8.679113 7.487946 8.616836 37 H 6.509839 5.479159 7.585260 6.717520 7.680365 38 H 6.877195 5.237889 7.731420 6.311379 7.489381 39 H 8.691699 6.901278 9.567392 7.968592 9.250517 40 H 11.114509 10.187376 12.340974 11.509887 12.527412 41 H 11.112883 9.373152 12.032940 10.440328 11.731624 42 H 9.171241 8.561776 10.321324 9.782303 10.604317 43 H 2.918824 4.306077 4.251700 5.305726 5.288017 44 H 9.808542 8.415113 10.570420 9.286715 10.334967 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306392 3.327112 0.000000 34 H 9.856668 2.570084 1.773806 0.000000 35 H 8.143562 3.051623 4.220266 4.676699 0.000000 36 H 9.884990 2.508027 4.710710 4.521312 1.771463 37 H 8.978668 2.481898 4.887173 4.824643 1.768657 38 H 8.657690 4.021543 2.529933 3.476781 3.440753 39 H 10.394498 4.259545 4.486746 4.652163 3.443399 40 H 13.879113 4.514130 6.118356 4.702427 6.482711 41 H 12.867564 5.747762 6.554958 6.208623 5.499044 42 H 11.900075 4.686923 3.637228 2.543453 6.701525 43 H 6.622181 5.159572 4.588958 5.145644 5.893025 44 H 11.350313 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839145 5.867994 6.892926 6.635767 46 H 4.588670 5.532927 4.465379 5.913549 3.687801 47 H 2.665194 8.940579 7.656432 8.957678 8.102574 48 H 2.666931 8.006111 6.663971 8.250459 5.947648 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028815 4.587623 2.402014 0.000000 40 H 5.014961 6.205170 5.974231 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213501 6.991143 4.555044 5.339319 4.215649 43 H 6.831301 5.669609 6.558452 8.232414 9.326655 44 H 7.099121 8.263963 3.743659 4.595571 6.582398 45 H 7.974334 6.750563 7.385416 9.197522 11.157815 46 H 5.407406 4.835886 4.356389 5.888400 9.426284 47 H 9.672780 8.510436 8.749166 10.620542 13.244717 48 H 7.710283 7.102994 6.418266 7.943943 11.844275 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389996 7.450778 0.000000 44 H 5.499782 4.153195 9.282439 0.000000 45 H 11.556351 9.167834 2.261205 10.224054 0.000000 46 H 8.355384 8.021478 4.768568 7.681395 4.279781 47 H 13.081442 11.122969 4.704109 11.483412 2.451530 48 H 10.377527 10.221769 6.322812 9.308830 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693333449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295004073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1700. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2788 2599. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1700. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 2 cycles NFock= 2 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 0.000000521 -0.000003597 -0.000001973 2 9 0.000000225 -0.000003788 -0.000001310 3 9 0.000000476 -0.000000409 -0.000001639 4 8 -0.000000083 0.000001454 0.000000505 5 7 -0.000000791 -0.000001924 0.000002780 6 7 0.000000603 0.000000224 -0.000001388 7 7 -0.000001082 -0.000000279 0.000003893 8 7 -0.000001467 -0.000002539 0.000004766 9 7 -0.000000262 0.000005642 0.000001916 10 6 0.000000098 -0.000000321 -0.000000251 11 6 0.000000451 -0.000000718 -0.000002262 12 6 -0.000000489 -0.000001945 0.000001197 13 6 0.000000235 -0.000000391 -0.000000574 14 6 0.000000934 0.000001063 -0.000003439 15 6 0.000000323 -0.000001012 -0.000001679 16 6 0.000000140 -0.000002095 -0.000001170 17 6 0.000000074 0.000001322 -0.000000526 18 6 0.000000228 -0.000000647 -0.000000825 19 6 0.000000222 -0.000002144 -0.000001626 20 6 0.000000241 0.000001318 -0.000000710 21 6 -0.000000995 -0.000003193 0.000003505 22 6 0.000000200 -0.000002417 -0.000001514 23 6 0.000000324 -0.000000399 -0.000001331 24 6 0.000000109 0.000000713 -0.000000357 25 6 -0.000001202 -0.000000669 0.000005158 26 6 -0.000000019 0.000000062 -0.000000330 27 6 0.000000019 0.000002657 0.000000223 28 6 -0.000000050 0.000001276 0.000000444 29 6 -0.000000139 0.000003986 0.000000597 30 6 -0.000000114 0.000003262 0.000000881 31 6 0.000000202 0.000004694 0.000001220 32 1 0.000000578 -0.000002051 -0.000002745 33 1 -0.000000488 -0.000001727 0.000001698 34 1 -0.000000328 -0.000003489 0.000000646 35 1 0.000000846 0.000002377 -0.000002803 36 1 0.000000979 0.000001365 -0.000003702 37 1 0.000001281 0.000000735 -0.000004800 38 1 -0.000000407 0.000001522 0.000001870 39 1 0.000000136 0.000002645 0.000000020 40 1 0.000000357 -0.000003498 -0.000001972 41 1 0.000000295 0.000002660 -0.000000571 42 1 -0.000000934 -0.000004689 0.000002770 43 1 0.000000087 -0.000003491 -0.000001418 44 1 -0.000001578 0.000000340 0.000006192 45 1 0.000000131 -0.000001411 -0.000000772 46 1 0.000000121 0.000003203 0.000000026 47 1 -0.000000003 0.000000824 0.000000331 48 1 -0.000000008 0.000005497 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001976 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 0.000000049 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 Trust test= 0.00D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00136 0.00261 0.00360 0.00415 0.00579 Eigenvalues --- 0.00836 0.00940 0.01111 0.01457 0.01596 Eigenvalues --- 0.01771 0.01851 0.01923 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02198 0.02224 0.02227 Eigenvalues --- 0.02237 0.02241 0.02255 0.02271 0.02287 Eigenvalues --- 0.02292 0.02317 0.02320 0.02330 0.02410 Eigenvalues --- 0.02465 0.02527 0.02660 0.03125 0.04013 Eigenvalues --- 0.04924 0.05138 0.05549 0.05590 0.05684 Eigenvalues --- 0.05764 0.05890 0.06057 0.06371 0.06825 Eigenvalues --- 0.07916 0.08269 0.08555 0.09329 0.12970 Eigenvalues --- 0.15065 0.15328 0.15711 0.15983 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16016 0.16068 0.16254 0.16872 0.17211 Eigenvalues --- 0.17995 0.19198 0.20087 0.22020 0.22087 Eigenvalues --- 0.22358 0.22967 0.23259 0.24015 0.24096 Eigenvalues --- 0.24511 0.24866 0.24903 0.24997 0.25058 Eigenvalues --- 0.25189 0.25608 0.25864 0.25967 0.27529 Eigenvalues --- 0.28408 0.28515 0.29657 0.30359 0.32203 Eigenvalues --- 0.32734 0.33542 0.34207 0.34845 0.34974 Eigenvalues --- 0.34996 0.35126 0.35275 0.35328 0.35862 Eigenvalues --- 0.35926 0.35942 0.35981 0.36040 0.36075 Eigenvalues --- 0.36143 0.36189 0.36423 0.36515 0.36606 Eigenvalues --- 0.37114 0.41239 0.42146 0.42916 0.43377 Eigenvalues --- 0.43779 0.44350 0.45067 0.46147 0.46795 Eigenvalues --- 0.47038 0.47292 0.47860 0.48087 0.48420 Eigenvalues --- 0.49035 0.49112 0.49653 0.51218 0.52931 Eigenvalues --- 0.53689 0.54311 0.55831 0.57157 0.60671 Eigenvalues --- 0.63782 0.66384 1.29017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.53198923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35831515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92196 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 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0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 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-0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 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=-9.180541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591650 2.605009 2 9 0 -3.552938 -0.920422 1.743610 3 9 0 -6.929930 -0.948418 -1.487205 4 8 0 -0.781894 0.294379 -1.226504 5 7 0 -2.161026 1.985840 0.795400 6 7 0 1.557117 -1.052904 0.243452 7 7 0 -1.950153 2.721880 -0.316318 8 7 0 -3.767385 3.465823 0.787278 9 7 0 8.635583 0.817477 -1.739838 10 6 0 -1.499670 -0.194234 -0.122512 11 6 0 -0.867845 -1.558434 0.270562 12 6 0 -1.360703 0.809227 1.041880 13 6 0 -2.968093 -0.399485 -0.485014 14 6 0 -0.773120 -2.485113 -0.938189 15 6 0 0.485774 -1.379706 0.890921 16 6 0 -3.928622 -0.755481 0.453847 17 6 0 -3.409842 -0.237412 -1.795163 18 6 0 2.648437 -0.944566 1.073033 19 6 0 -5.262026 -0.945803 0.152901 20 6 0 -4.739063 -0.419207 -2.150566 21 6 0 -3.254269 2.433127 1.428285 22 6 0 2.387833 -1.199278 2.392002 23 6 0 -5.642920 -0.770315 -1.165480 24 6 0 3.942540 -0.573194 0.491541 25 6 0 -2.938387 3.596712 -0.272092 26 6 0 5.117099 -0.566097 1.250313 27 6 0 4.007898 -0.215384 -0.858583 28 6 0 6.324079 -0.208133 0.682046 29 6 0 5.210693 0.143390 -1.437201 30 6 0 6.377847 0.149792 -0.668834 31 6 0 7.623572 0.518379 -1.260292 32 1 0 -1.528132 -1.995594 1.020893 33 1 0 -0.314367 1.100772 1.115742 34 1 0 -1.681927 0.381196 1.986591 35 1 0 -0.089575 -2.061843 -1.669566 36 1 0 -1.750893 -2.614221 -1.399413 37 1 0 -0.400421 -3.461592 -0.634083 38 1 0 -1.004115 1.236092 -1.314579 39 1 0 -2.679876 0.031717 -2.543819 40 1 0 -5.973355 -1.216727 0.917422 41 1 0 -5.075842 -0.292665 -3.168435 42 1 0 -3.625291 1.984728 2.334711 43 1 0 3.061755 -1.176733 3.230780 44 1 0 -3.056453 4.353961 -1.028649 45 1 0 5.093260 -0.849913 2.293083 46 1 0 3.098748 -0.222663 -1.441217 47 1 0 7.227978 -0.206583 1.273716 48 1 0 5.254289 0.420095 -2.480685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425035 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532026 4.239812 6.277806 0.000000 5 N 4.945848 3.359000 6.046701 2.975087 0.000000 6 N 2.557870 5.327353 8.662335 3.073583 4.833549 7 N 5.861055 4.480913 6.296049 2.843594 1.349866 8 N 7.011114 4.494408 5.887316 4.798597 2.184217 9 N 9.332587 12.795107 15.667399 9.445953 11.151649 10 C 3.793009 2.868043 5.649681 1.404544 2.456151 11 C 2.832065 3.128363 6.341194 2.383592 3.809154 12 C 3.549720 2.879237 6.364108 2.397009 1.444192 13 C 4.968309 2.362241 4.123332 2.410544 2.824994 14 C 3.953182 4.167457 6.369392 2.794419 4.992097 15 C 1.745063 4.153218 7.799626 2.982119 4.282707 16 C 5.203670 1.353452 3.579491 3.718560 3.279619 17 C 6.194925 3.606923 3.604356 2.740855 3.635025 18 C 2.534962 6.237573 9.914633 4.311615 5.638732 19 C 6.511300 2.334948 2.339200 4.848958 4.315500 20 C 7.345610 4.101550 2.349470 4.125807 4.594479 21 C 5.787885 3.381556 5.783201 4.211269 1.340071 22 C 1.711849 5.982553 10.096132 5.037040 5.778083 23 C 7.454661 3.585159 1.338515 4.976633 4.854382 24 C 3.973770 7.607263 11.057433 5.101435 6.625293 25 C 6.977984 4.984498 6.169856 4.057926 2.082963 26 C 4.699760 8.691285 12.360060 6.455475 7.725959 27 C 4.959933 8.027125 10.980372 4.830873 6.755492 28 C 6.070186 9.959405 13.450741 7.374954 8.764895 29 C 6.275317 9.383522 12.189720 5.998191 7.919683 30 C 6.752023 10.275493 13.378069 7.182882 8.855925 31 C 8.175698 11.662245 14.628991 8.408518 10.105329 32 H 2.792024 2.403780 6.047029 3.294182 4.037724 33 H 3.250954 3.868822 7.398661 2.520906 2.072707 34 H 3.180756 2.292146 6.432469 3.337900 2.055080 35 H 4.378742 4.994747 6.932778 2.495474 5.172108 36 H 4.823054 3.999364 5.441050 3.070636 5.113313 37 H 3.908721 4.695672 7.048286 3.821492 5.900650 38 H 5.136595 4.527645 6.318003 0.971577 2.520432 39 H 6.388169 4.477818 4.487767 2.325219 3.903612 40 H 6.927743 2.574646 2.601779 5.816453 4.980479 41 H 8.293888 5.180879 2.587313 4.749075 5.422152 42 H 5.646032 2.965557 5.842177 4.860498 2.124512 43 H 2.444681 6.784655 11.051935 6.066728 6.573461 44 H 7.932881 5.979216 6.582501 4.657571 3.120407 45 H 4.431694 8.663928 12.603864 6.943654 7.931533 46 H 4.881834 7.407761 10.055010 3.920819 6.127412 47 H 6.771008 10.814737 14.443662 8.405958 9.653441 48 H 7.094597 9.859458 12.301017 6.166383 8.256585 6 7 8 9 10 6 N 0.000000 7 N 5.182979 0.000000 8 N 7.004638 2.252489 0.000000 9 N 7.585278 10.849469 12.931886 0.000000 10 C 3.196121 2.957062 4.400712 10.313227 0.000000 11 C 2.477243 4.453864 5.823873 10.000090 1.553948 12 C 3.552279 2.418759 3.593668 10.376115 1.543390 13 C 4.629810 3.287488 4.147072 11.734602 1.526368 14 C 2.979514 5.374468 6.881606 10.003671 2.537978 15 C 1.293751 4.920791 6.448198 8.841261 2.524754 16 C 5.497823 4.074253 4.237521 12.850903 2.558710 17 C 5.430622 3.615948 4.528884 12.091655 2.539367 18 C 1.375108 6.043191 7.790761 6.845653 4.381680 19 C 6.820585 4.963926 4.700940 14.136306 3.846561 20 C 6.765706 4.583548 4.966744 13.437978 3.828483 21 C 6.058521 2.197211 1.319333 12.410315 3.519463 22 C 2.308199 6.444269 7.888284 7.757176 4.737676 23 C 7.342035 5.152963 5.027501 14.377991 4.311168 24 C 2.445795 6.799557 8.708850 5.379374 5.489838 25 C 6.488009 1.320565 1.351530 11.993131 4.057530 26 C 3.731517 7.950546 9.767540 4.820271 6.767907 27 C 2.814649 6.664828 8.758719 4.822746 5.556577 28 C 4.861063 8.834287 10.739957 3.501492 7.865022 29 C 4.195752 7.693030 9.828161 3.503691 6.846267 30 C 5.051552 8.723273 10.772282 2.586547 7.903929 31 C 6.444536 9.869281 11.942942 1.159134 9.221491 32 H 3.318409 4.921462 5.907276 10.901197 2.133795 33 H 2.983565 2.711933 4.198177 9.398734 2.148314 34 H 3.947985 3.294561 3.911829 10.978508 2.193776 35 H 2.718307 5.308204 7.079368 9.188243 2.805300 36 H 4.009943 5.448556 6.768662 10.944008 2.747712 37 H 3.225492 6.382630 7.832355 10.058951 3.485065 38 H 3.771852 2.024618 4.126156 9.658150 1.926766 39 H 5.186269 3.568085 4.906319 11.371166 2.703085 40 H 7.562346 5.763756 5.177790 14.987331 4.705402 41 H 7.497672 5.195381 5.611236 13.830274 4.698547 42 H 6.360654 3.221403 2.146714 12.972797 3.912044 43 H 3.347148 7.273260 8.611689 7.729908 5.745996 44 H 7.220626 2.096426 2.142850 12.235857 4.891905 45 H 4.092249 8.317232 9.970158 5.620738 7.052074 46 H 2.429823 5.952070 8.106473 5.641596 4.783853 47 H 5.825493 9.764333 11.602638 3.480167 8.838634 48 H 4.822834 7.866809 10.067107 3.484238 7.180135 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514975 2.525092 0.000000 14 C 1.526036 3.888264 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858314 4.479686 17 C 3.531865 3.652840 1.392085 3.569155 4.867824 18 C 3.658556 4.376067 5.854061 4.257388 2.213509 19 C 4.438242 4.369295 2.442853 4.869315 5.811210 20 C 4.705957 4.807710 2.431211 4.633198 6.121448 21 C 4.792484 2.524273 3.430204 5.995447 5.367903 22 C 3.902427 4.461888 6.132115 4.768141 2.429738 23 C 5.048237 5.069988 2.784825 5.167896 6.493153 24 C 4.915214 5.508025 6.981453 5.285547 3.572002 25 C 5.581859 3.462034 4.001975 6.490043 6.151602 26 C 6.145258 6.625472 8.271000 6.570148 4.715961 27 C 5.181855 5.786489 6.988411 5.293027 4.101435 28 C 7.329148 7.760179 9.367129 7.627584 5.958357 29 C 6.539211 7.054957 8.251904 6.554698 5.483141 30 C 7.503369 7.952770 9.363871 7.625720 6.284006 31 C 8.874730 9.279104 10.659591 8.923516 7.692763 32 H 1.090909 2.809891 2.624653 2.155847 2.109982 33 H 2.844651 1.088702 3.443174 4.157842 2.616016 34 H 2.714710 1.085759 2.893530 4.194758 3.000033 35 H 2.150168 4.148583 3.528804 1.086877 2.711537 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421211 2.687099 3.747318 3.731809 39 H 3.705777 3.898971 2.123131 3.542344 4.879642 40 H 5.157657 5.039498 3.415598 5.665204 6.461239 41 H 5.579975 5.722166 3.413908 5.319234 6.970769 42 H 4.941479 2.860345 3.750631 6.231070 5.504980 43 H 4.934606 5.319159 7.125328 5.813641 3.485945 44 H 6.436953 4.441598 4.785248 7.210736 7.007643 45 H 6.334617 6.780257 8.538508 6.894158 4.845169 46 H 4.521984 5.207425 6.144278 4.512547 3.688530 47 H 8.268989 8.651651 10.348440 8.608240 6.854201 48 H 6.997461 7.504532 8.500705 6.866526 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608846 6.740131 0.000000 19 C 1.380129 2.779812 7.963797 0.000000 20 C 2.748247 1.387872 8.077298 2.420073 0.000000 21 C 3.401692 4.188866 6.810063 4.132174 4.811299 22 C 6.622009 7.215994 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589989 1.383475 1.382255 24 C 7.873363 7.707093 1.466545 9.218327 9.076049 25 C 4.522072 4.152411 7.324286 5.119996 4.785259 26 C 9.082692 9.060446 2.503789 10.443885 10.427439 27 C 8.062414 7.476666 2.472040 9.353507 8.844212 28 C 10.269837 10.044235 3.769025 11.621617 11.421968 29 C 9.376093 8.636364 3.748344 10.648597 9.991149 30 C 10.406884 9.859889 4.259134 11.720163 11.229647 31 C 11.747944 11.072196 5.686526 13.045290 12.430060 32 H 2.760756 3.816046 4.307099 3.974599 4.780505 33 H 4.116627 4.454893 3.600477 5.440116 5.705877 34 H 2.947707 4.203573 4.619988 4.235617 5.206034 35 H 4.577526 3.790580 4.033221 5.596533 4.954528 36 H 3.410570 2.925397 5.315528 4.185851 3.783051 37 H 4.577644 4.560708 4.306414 5.530257 5.511772 38 H 3.955558 2.861765 4.878226 5.004395 4.169979 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627490 1.078833 3.401773 41 H 3.827694 2.159742 8.836262 3.390063 1.079579 42 H 3.337425 4.694697 7.037916 4.003400 5.209328 43 H 7.533537 8.247666 2.209209 8.877612 9.507128 44 H 5.391185 4.668311 8.064566 5.860726 5.183918 45 H 9.207935 9.454717 2.733979 10.574570 10.798431 46 H 7.297883 6.518224 2.654314 8.542054 7.872299 47 H 11.200144 11.071685 4.642962 12.561962 12.449137 48 H 9.711813 8.716044 4.613207 10.926772 10.033967 21 22 23 24 25 21 C 0.000000 22 C 6.779118 0.000000 23 C 4.763960 8.793900 0.000000 24 C 7.855541 2.533940 9.729626 0.000000 25 C 2.084464 7.646406 5.213786 8.081980 0.000000 26 C 8.894202 3.025436 11.029768 1.398347 9.194430 27 C 8.061231 3.762839 9.671630 1.398261 7.945244 28 C 9.963829 4.404583 12.121818 2.416876 10.058852 29 C 9.225481 4.943085 10.895394 2.416971 8.926948 30 C 10.118755 5.206623 12.066155 2.792830 9.941372 31 C 11.367591 6.610791 13.329273 4.220242 11.045707 32 H 4.770649 4.224788 4.817989 5.677295 5.910542 33 H 3.242820 3.771068 6.090847 4.616606 3.878308 34 H 2.644690 4.384656 5.191435 5.897514 4.125515 35 H 6.310050 4.835070 5.723791 4.810864 6.487518 36 H 5.977603 5.788431 4.313071 6.336930 6.423136 37 H 6.866260 4.695701 5.916853 5.335840 7.509457 38 H 3.744248 5.583464 5.056324 5.568211 3.225014 39 H 4.676998 7.180484 3.364923 7.309974 4.235181 40 H 4.579939 8.490239 2.155678 9.945878 5.813360 41 H 5.646053 9.351303 2.135780 9.736804 5.299507 42 H 1.077185 6.804325 4.890034 8.198311 3.140979 43 H 7.494815 1.076210 9.760310 2.939979 8.429566 44 H 3.124941 8.495856 5.741667 8.693315 1.076914 45 H 9.011519 2.729685 11.279786 2.155524 9.532048 46 H 7.459765 4.019048 8.763146 2.137852 7.238886 47 H 10.810619 5.065868 13.112113 3.397103 10.964012 48 H 9.577469 5.880648 11.040652 3.397269 9.060282 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709668 3.711183 2.447279 2.448244 1.427413 32 H 6.801116 6.111399 8.060214 7.485268 8.364350 33 H 5.683079 4.930740 6.780140 6.161200 6.991052 34 H 6.904073 6.389447 8.132975 7.699813 8.489098 35 H 6.154056 4.566880 7.078226 5.745424 6.907991 36 H 7.641019 6.261836 8.679107 7.487959 8.616840 37 H 6.509828 5.479192 7.585255 6.717552 7.680379 38 H 6.877195 5.237841 7.731411 6.311329 7.489352 39 H 8.691700 6.901261 9.567390 7.968573 9.250506 40 H 11.114508 10.187359 12.340970 11.509869 12.527401 41 H 11.112883 9.373138 12.032937 10.440313 11.731614 42 H 9.171260 8.561728 10.321333 9.782252 10.604294 43 H 2.918829 4.306074 4.251705 5.305724 5.288018 44 H 9.808547 8.415039 10.570410 9.286631 10.334917 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079847 3.861505 2.143437 3.389364 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142088 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306359 3.327115 0.000000 34 H 9.856641 2.570089 1.773806 0.000000 35 H 8.143567 3.051623 4.220261 4.676698 0.000000 36 H 9.884995 2.508027 4.710709 4.521316 1.771463 37 H 8.978684 2.481900 4.887172 4.824646 1.768657 38 H 8.657658 4.021543 2.529925 3.476779 3.440751 39 H 10.394485 4.259540 4.486747 4.652166 3.443395 40 H 13.879101 4.514128 6.118355 4.702428 6.482714 41 H 12.867553 5.747755 6.554959 6.208626 5.499041 42 H 11.900048 4.686913 3.637235 2.543455 6.701512 43 H 6.622183 5.159573 4.588967 5.145646 5.893021 44 H 11.350254 6.844942 4.764523 5.173378 7.097582 45 H 4.571780 6.839143 5.868027 6.892948 6.635748 46 H 4.588671 5.532928 4.465297 5.913491 3.687836 47 H 2.665194 8.940578 7.656442 8.957683 8.102561 48 H 2.666931 8.006112 6.663898 8.250404 5.947673 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784950 0.000000 39 H 3.028805 4.587615 2.402025 0.000000 40 H 5.014967 6.205173 5.974235 4.938198 0.000000 41 H 4.424291 6.190687 4.727880 2.497203 4.284115 42 H 6.213483 6.991132 4.555034 5.339299 4.215617 43 H 6.831298 5.669604 6.558453 8.232416 9.326652 44 H 7.099120 8.263961 3.743655 4.595578 6.582406 45 H 7.974318 6.750534 7.385433 9.197529 11.157821 46 H 5.407432 4.835940 4.356316 5.888373 9.426261 47 H 9.672770 8.510421 8.749168 10.620543 13.244717 48 H 7.710304 7.103040 6.418198 7.943916 11.844252 41 42 43 44 45 41 H 0.000000 42 H 6.129865 0.000000 43 H 10.389996 7.450796 0.000000 44 H 5.499796 4.153195 9.282445 0.000000 45 H 11.556356 9.167882 2.261217 10.224090 0.000000 46 H 8.355364 8.021404 4.768562 7.681289 4.279780 47 H 13.081442 11.122995 4.704116 11.483421 2.451531 48 H 10.377506 10.221695 6.322808 9.308713 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477900 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891819 0.0624341 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3702108878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3303779353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3442 3276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 -0.000000008 -0.000003245 -0.000002458 2 9 0.000000093 -0.000003772 -0.000001652 3 9 0.000000267 -0.000000433 -0.000001667 4 8 0.000000151 0.000001488 0.000000403 5 7 -0.000001007 -0.000001864 0.000002868 6 7 -0.000000140 0.000000211 -0.000000986 7 7 -0.000000955 -0.000000298 0.000003930 8 7 -0.000001091 -0.000002627 0.000004920 9 7 -0.000000222 0.000005648 0.000001871 10 6 -0.000000082 -0.000000555 -0.000000128 11 6 0.000000599 -0.000000544 -0.000001791 12 6 -0.000000232 -0.000002055 0.000001431 13 6 -0.000000087 -0.000000379 -0.000000854 14 6 0.000000928 0.000000940 -0.000003575 15 6 0.000000572 -0.000001216 -0.000001751 16 6 0.000000200 -0.000002151 -0.000000985 17 6 0.000000448 0.000001290 -0.000000130 18 6 0.000000088 -0.000000489 -0.000001504 19 6 0.000000635 -0.000002131 -0.000001228 20 6 0.000000185 0.000001322 -0.000000844 21 6 -0.000000987 -0.000003531 0.000003539 22 6 0.000000405 -0.000002727 -0.000001071 23 6 0.000000298 -0.000000370 -0.000001525 24 6 0.000000294 0.000000791 -0.000000431 25 6 -0.000001610 -0.000000473 0.000005087 26 6 0.000000299 0.000000122 -0.000000228 27 6 0.000000206 0.000002815 -0.000000314 28 6 -0.000000020 0.000001363 0.000000331 29 6 0.000000026 0.000003879 0.000000839 30 6 -0.000000005 0.000003375 0.000000503 31 6 -0.000000499 0.000004478 0.000001614 32 1 0.000000751 -0.000002005 -0.000002913 33 1 -0.000000554 -0.000001697 0.000001780 34 1 -0.000000326 -0.000003409 0.000000369 35 1 0.000000773 0.000002285 -0.000002777 36 1 0.000001092 0.000001351 -0.000003667 37 1 0.000001224 0.000000829 -0.000004851 38 1 -0.000000505 0.000001500 0.000001810 39 1 0.000000061 0.000002688 0.000000055 40 1 0.000000297 -0.000003517 -0.000001990 41 1 0.000000225 0.000002691 -0.000000678 42 1 -0.000000902 -0.000004479 0.000002686 43 1 0.000000403 -0.000003491 -0.000001109 44 1 -0.000001517 0.000000354 0.000006103 45 1 0.000000111 -0.000001400 -0.000000638 46 1 0.000000244 0.000003171 0.000000091 47 1 -0.000000058 0.000000840 0.000000395 48 1 -0.000000067 0.000005429 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006103 RMS 0.000001978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000114 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= 3.77D-11 DEPred=-9.18D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00129 0.00272 0.00338 0.00376 0.00579 Eigenvalues --- 0.00835 0.00924 0.01093 0.01454 0.01596 Eigenvalues --- 0.01759 0.01850 0.01922 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02202 0.02221 0.02226 Eigenvalues --- 0.02237 0.02245 0.02255 0.02271 0.02289 Eigenvalues --- 0.02295 0.02316 0.02320 0.02331 0.02416 Eigenvalues --- 0.02470 0.02528 0.02678 0.03141 0.04016 Eigenvalues --- 0.04924 0.05124 0.05504 0.05588 0.05683 Eigenvalues --- 0.05767 0.05883 0.06059 0.06368 0.06796 Eigenvalues --- 0.07902 0.08299 0.08514 0.09329 0.12972 Eigenvalues --- 0.15170 0.15290 0.15707 0.15985 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16016 0.16072 0.16255 0.16825 0.17238 Eigenvalues --- 0.18076 0.19270 0.20193 0.22080 0.22195 Eigenvalues --- 0.22352 0.23021 0.23290 0.24047 0.24102 Eigenvalues --- 0.24513 0.24871 0.24913 0.25011 0.25058 Eigenvalues --- 0.25196 0.25617 0.25960 0.26103 0.27585 Eigenvalues --- 0.28456 0.28553 0.29657 0.30514 0.32117 Eigenvalues --- 0.32717 0.33603 0.34220 0.34931 0.34971 Eigenvalues --- 0.35002 0.35170 0.35289 0.35346 0.35887 Eigenvalues --- 0.35919 0.35948 0.35982 0.36043 0.36126 Eigenvalues --- 0.36147 0.36186 0.36433 0.36540 0.36621 Eigenvalues --- 0.37205 0.41310 0.42210 0.42913 0.43368 Eigenvalues --- 0.43858 0.44036 0.45248 0.46144 0.46786 Eigenvalues --- 0.47003 0.47286 0.47868 0.48141 0.48418 Eigenvalues --- 0.49054 0.49193 0.49642 0.51222 0.53002 Eigenvalues --- 0.53701 0.54332 0.55864 0.57169 0.60573 Eigenvalues --- 0.63722 0.66169 1.29010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.41411096D-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: 0.26311 0.73689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 0.00000 -0.00000 2.64067 R50 2.04171 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0.00000 0.00000 1.98655 A37 2.11866 -0.00000 -0.00000 0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 0.00000 2.05676 A44 2.09740 -0.00000 -0.00000 0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21519 -0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 0.00000 -0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 -0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 0.00000 2.08163 A65 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 -0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 -0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 -0.00000 0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09194 A79 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 -0.00000 0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12708 0.00000 -0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 -0.00000 0.00000 3.13503 D5 -2.87137 0.00000 -0.00001 -0.00000 -0.00001 -2.87138 D6 -0.79458 -0.00000 -0.00001 -0.00000 -0.00001 -0.79459 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-0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13761 0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01256 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14100 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.13087 -0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00653 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.319173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591633 2.605005 2 9 0 -3.552941 -0.920434 1.743603 3 9 0 -6.929928 -0.948421 -1.487216 4 8 0 -0.781895 0.294392 -1.226501 5 7 0 -2.161039 1.985837 0.795412 6 7 0 1.557120 -1.052900 0.243447 7 7 0 -1.950177 2.721879 -0.316307 8 7 0 -3.767394 3.465824 0.787312 9 7 0 8.635598 0.817444 -1.739841 10 6 0 -1.499672 -0.194229 -0.122512 11 6 0 -0.867842 -1.558429 0.270557 12 6 0 -1.360710 0.809226 1.041885 13 6 0 -2.968094 -0.399483 -0.485017 14 6 0 -0.773115 -2.485103 -0.938198 15 6 0 0.485776 -1.379699 0.890916 16 6 0 -3.928623 -0.755487 0.453841 17 6 0 -3.409842 -0.237404 -1.795166 18 6 0 2.648439 -0.944559 1.073029 19 6 0 -5.262026 -0.945811 0.152891 20 6 0 -4.739062 -0.419201 -2.150572 21 6 0 -3.254273 2.433125 1.428311 22 6 0 2.387833 -1.199264 2.391999 23 6 0 -5.642919 -0.770317 -1.165489 24 6 0 3.942545 -0.573193 0.491537 25 6 0 -2.938408 3.596712 -0.272067 26 6 0 5.117096 -0.566063 1.250321 27 6 0 4.007912 -0.215424 -0.858597 28 6 0 6.324079 -0.208107 0.682054 29 6 0 5.210711 0.143341 -1.437215 30 6 0 6.377857 0.149776 -0.668837 31 6 0 7.623584 0.518354 -1.260294 32 1 0 -1.528127 -1.995593 1.020886 33 1 0 -0.314376 1.100774 1.115752 34 1 0 -1.681936 0.381188 1.986592 35 1 0 -0.089572 -2.061829 -1.669574 36 1 0 -1.750888 -2.614212 -1.399421 37 1 0 -0.400414 -3.461582 -0.634095 38 1 0 -1.004127 1.236102 -1.314575 39 1 0 -2.679876 0.031731 -2.543820 40 1 0 -5.973355 -1.216740 0.917409 41 1 0 -5.075840 -0.292654 -3.168441 42 1 0 -3.625285 1.984728 2.334742 43 1 0 3.061754 -1.176718 3.230778 44 1 0 -3.056481 4.353963 -1.028623 45 1 0 5.093249 -0.849843 2.293100 46 1 0 3.098769 -0.222729 -1.441241 47 1 0 7.227972 -0.206530 1.273734 48 1 0 5.254314 0.420013 -2.480708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532018 4.239813 6.277807 0.000000 5 N 4.945835 3.358999 6.046699 2.975089 0.000000 6 N 2.557870 5.327358 8.662338 3.073587 4.833560 7 N 5.861045 4.480907 6.296034 2.843594 1.349866 8 N 7.011097 4.494412 5.887330 4.798607 2.184217 9 N 9.332587 12.795119 15.667408 9.445966 11.151682 10 C 3.793003 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128363 6.341195 2.383592 3.809154 12 C 3.549707 2.879237 6.364107 2.397010 1.444192 13 C 4.968305 2.362242 4.123332 2.410544 2.824994 14 C 3.953186 4.167455 6.369392 2.794421 4.992098 15 C 1.745062 4.153220 7.799627 2.982118 4.282708 16 C 5.203668 1.353452 3.579491 3.718560 3.279617 17 C 6.194921 3.606923 3.604356 2.740856 3.635025 18 C 2.534962 6.237576 9.914635 4.311615 5.638738 19 C 6.511298 2.334948 2.339200 4.848958 4.315497 20 C 7.345608 4.101551 2.349470 4.125808 4.594479 21 C 5.787867 3.381564 5.783217 4.211278 1.340071 22 C 1.711849 5.982554 10.096133 5.037035 5.778079 23 C 7.454660 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057437 5.101440 6.625308 25 C 6.977971 4.984495 6.169851 4.057932 2.082963 26 C 4.699758 8.691285 12.360060 6.455473 7.725955 27 C 4.959935 8.027141 10.980382 4.830893 6.755535 28 C 6.070184 9.959408 13.450743 7.374955 8.764900 29 C 6.275318 9.383539 12.189731 5.998212 7.919729 30 C 6.752023 10.275503 13.378076 7.182893 8.855952 31 C 8.175698 11.662256 14.629000 8.408531 10.105359 32 H 2.792024 2.403780 6.047032 3.294183 4.037723 33 H 3.250938 3.868822 7.398660 2.520907 2.072708 34 H 3.180745 2.292144 6.432467 3.337900 2.055079 35 H 4.378745 4.994746 6.932777 2.495476 5.172111 36 H 4.823057 3.999360 5.441049 3.070639 5.113313 37 H 3.908729 4.695668 7.048287 3.821493 5.900650 38 H 5.136589 4.527644 6.317995 0.971577 2.520436 39 H 6.388165 4.477819 4.487767 2.325220 3.903613 40 H 6.927743 2.574646 2.601779 5.816453 4.980476 41 H 8.293886 5.180879 2.587313 4.749076 5.422151 42 H 5.646014 2.965577 5.842208 4.860509 2.124513 43 H 2.444682 6.784656 11.051936 6.066724 6.573456 44 H 7.932869 5.979212 6.582490 4.657576 3.120407 45 H 4.431691 8.663921 12.603861 6.943644 7.931510 46 H 4.881837 7.407784 10.055024 3.920852 6.127475 47 H 6.771006 10.814736 14.443662 8.405954 9.653434 48 H 7.094599 9.859480 12.301032 6.166412 8.256647 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585279 10.849513 12.931922 0.000000 10 C 3.196126 2.957058 4.400719 10.313240 0.000000 11 C 2.477244 4.453862 5.823877 10.000092 1.553947 12 C 3.552288 2.418760 3.593668 10.376138 1.543390 13 C 4.629814 3.287479 4.147083 11.734613 1.526369 14 C 2.979511 5.374466 6.881615 10.003666 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497827 4.074242 4.237530 12.850914 2.558710 17 C 5.430625 3.615937 4.528900 12.091666 2.539367 18 C 1.375108 6.043202 7.790765 6.845653 4.381682 19 C 6.820588 4.963913 4.700950 14.136317 3.846561 20 C 6.765708 4.583535 4.966761 13.437988 3.828483 21 C 6.058530 2.197211 1.319333 12.410344 3.519470 22 C 2.308199 6.444270 7.888275 7.757176 4.737674 23 C 7.342038 5.152949 5.027516 14.378001 4.311168 24 C 2.445796 6.799579 8.708863 5.379374 5.489844 25 C 6.488022 1.320565 1.351530 11.993177 4.057532 26 C 3.731519 7.950549 9.767530 4.820271 6.767906 27 C 2.814649 6.664882 8.758767 4.822746 5.556596 28 C 4.861065 8.834300 10.739957 3.501492 7.865024 29 C 4.195753 7.693088 9.828213 3.503691 6.846286 30 C 5.051554 8.723310 10.772310 2.586547 7.903940 31 C 6.444537 9.869323 11.942975 1.159134 9.221504 32 H 3.318408 4.921458 5.907279 10.901197 2.133795 33 H 2.983576 2.711940 4.198174 9.398761 2.148315 34 H 3.947993 3.294561 3.911827 10.978530 2.193775 35 H 2.718305 5.308205 7.079379 9.188239 2.805301 36 H 4.009941 5.448552 6.768673 10.944005 2.747712 37 H 3.225487 6.382628 7.832362 10.058939 3.485065 38 H 3.771863 2.024619 4.126165 9.658178 1.926766 39 H 5.186272 3.568076 4.906335 11.371177 2.703085 40 H 7.562350 5.763744 5.177798 14.987341 4.705402 41 H 7.497674 5.195368 5.611254 13.830284 4.698548 42 H 6.360662 3.221403 2.146714 12.972818 3.912056 43 H 3.347148 7.273260 8.611677 7.729907 5.745994 44 H 7.220640 2.096426 2.142850 12.235910 4.891905 45 H 4.092251 8.317214 9.970124 5.620737 7.052065 46 H 2.429822 5.952146 8.106544 5.641595 4.783881 47 H 5.825495 9.764334 11.602623 3.480167 8.838633 48 H 4.822835 7.866887 10.067181 3.484238 7.180161 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064033 1.389536 3.858313 4.479687 17 C 3.531866 3.652839 1.392085 3.569156 4.867825 18 C 3.658556 4.376072 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869314 5.811211 20 C 4.705958 4.807710 2.431211 4.633199 6.121449 21 C 4.792489 2.524273 3.430218 5.995455 5.367904 22 C 3.902427 4.461885 6.132114 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167895 6.493155 24 C 4.915215 5.508037 6.981458 5.285545 3.572003 25 C 5.581860 3.462035 4.001976 6.490047 6.151605 26 C 6.145259 6.625469 8.271000 6.570154 4.715962 27 C 5.181856 5.786523 6.988426 5.293015 4.101436 28 C 7.329149 7.760182 9.367132 7.627588 5.958358 29 C 6.539213 7.054992 8.251920 6.554686 5.483142 30 C 7.503371 7.952790 9.363881 7.625716 6.284007 31 C 8.874731 9.279126 10.659602 8.923512 7.692764 32 H 1.090909 2.809889 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714708 1.085759 2.893528 4.194756 3.000034 35 H 2.150168 4.148586 3.528804 1.086877 2.711538 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747318 3.731812 39 H 3.705778 3.898971 2.123131 3.542346 4.879642 40 H 5.157658 5.039497 3.415598 5.665203 6.461241 41 H 5.579977 5.722166 3.413909 5.319235 6.970770 42 H 4.941488 2.860346 3.750654 6.231083 5.504982 43 H 4.934606 5.319155 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007646 45 H 6.334618 6.780239 8.538502 6.894171 4.845170 46 H 4.521985 5.207475 6.144300 4.512524 3.688532 47 H 8.268991 8.651646 10.348439 8.608248 6.854202 48 H 6.997463 7.504578 8.500726 6.866508 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401704 4.188882 6.810065 4.132188 4.811317 22 C 6.622010 7.215993 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707097 1.466545 9.218332 9.076053 25 C 4.522069 4.152413 7.324294 5.119991 4.785259 26 C 9.082692 9.060446 2.503789 10.443885 10.427439 27 C 8.062429 7.476679 2.472041 9.353520 8.844223 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376109 8.636378 3.748344 10.648610 9.991161 30 C 10.406894 9.859897 4.259134 11.720172 11.229655 31 C 11.747954 11.072206 5.686526 13.045299 12.430069 32 H 2.760758 3.816048 4.307098 3.974602 4.780508 33 H 4.116627 4.454893 3.600484 5.440115 5.705878 34 H 2.947705 4.203571 4.619994 4.235615 5.206032 35 H 4.577525 3.790579 4.033221 5.596531 4.954527 36 H 3.410567 2.925398 5.315527 4.185848 3.783051 37 H 4.577643 4.560709 4.306412 5.530255 5.511773 38 H 3.955554 2.861757 4.878234 5.004389 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337451 4.694723 7.037915 4.003429 5.209358 43 H 7.533538 8.247665 2.209210 8.877613 9.507128 44 H 5.391179 4.668309 8.064576 5.860717 5.183912 45 H 9.207929 9.454711 2.733979 10.574565 10.798427 46 H 7.297904 6.518243 2.654315 8.542072 7.872315 47 H 11.200143 11.071684 4.642962 12.561962 12.449136 48 H 9.711834 8.716064 4.613208 10.926790 10.033984 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855551 2.533939 9.729630 0.000000 25 C 2.084465 7.646403 5.213783 8.081999 0.000000 26 C 8.894191 3.025434 11.029768 1.398347 9.194428 27 C 8.061272 3.762841 9.671641 1.398261 7.945299 28 C 9.963826 4.404581 12.121821 2.416876 10.058860 29 C 9.225525 4.943086 10.895407 2.416971 8.927008 30 C 10.118777 5.206622 12.066163 2.792830 9.941408 31 C 11.367618 6.610790 13.329283 4.220242 11.045749 32 H 4.770652 4.224788 4.817992 5.677295 5.910542 33 H 3.242815 3.771063 6.090847 4.616620 3.878311 34 H 2.644687 4.384655 5.191433 5.897526 4.125514 35 H 6.310059 4.835073 5.723790 4.810863 6.487526 36 H 5.977612 5.788433 4.313070 6.336928 6.423139 37 H 6.866266 4.695705 5.916853 5.335834 7.509461 38 H 3.744256 5.583466 5.056317 5.568226 3.225019 39 H 4.677013 7.180482 3.364923 7.309978 4.235185 40 H 4.579951 8.490241 2.155678 9.945883 5.813354 41 H 5.646071 9.351302 2.135780 9.736807 5.299507 42 H 1.077184 6.804313 4.890065 8.198317 3.140979 43 H 7.494802 1.076210 9.760310 2.939979 8.429561 44 H 3.124942 8.495854 5.741658 8.693337 1.076915 45 H 9.011486 2.729680 11.279782 2.155525 9.532023 46 H 7.459828 4.019052 8.763162 2.137852 7.238964 47 H 10.810603 5.065865 13.112113 3.397103 10.964006 48 H 9.577532 5.880650 11.040669 3.397269 9.060365 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683075 4.930782 6.780144 6.161242 6.991075 34 H 6.904072 6.389477 8.132980 7.699844 8.489117 35 H 6.154064 4.566867 7.078232 5.745413 6.907989 36 H 7.641025 6.261825 8.679111 7.487949 8.616837 37 H 6.509837 5.479168 7.585259 6.717529 7.680369 38 H 6.877198 5.237879 7.731421 6.311368 7.489377 39 H 8.691699 6.901273 9.567392 7.968587 9.250514 40 H 11.114510 10.187372 12.340973 11.509883 12.527410 41 H 11.112883 9.373148 12.032939 10.440324 11.731621 42 H 9.171244 8.561763 10.321325 9.782289 10.604310 43 H 2.918825 4.306076 4.251701 5.305726 5.288017 44 H 9.808547 8.415097 10.570421 9.286697 10.334959 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142088 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306384 3.327113 0.000000 34 H 9.856662 2.570085 1.773806 0.000000 35 H 8.143564 3.051623 4.220265 4.676699 0.000000 36 H 9.884992 2.508027 4.710709 4.521312 1.771463 37 H 8.978673 2.481898 4.887173 4.824643 1.768657 38 H 8.657685 4.021543 2.529933 3.476782 3.440753 39 H 10.394495 4.259542 4.486748 4.652165 3.443396 40 H 13.879111 4.514130 6.118354 4.702426 6.482713 41 H 12.867562 5.747759 6.554960 6.208625 5.499041 42 H 11.900067 4.686922 3.637228 2.543453 6.701525 43 H 6.622182 5.159573 4.588960 5.145645 5.893024 44 H 11.350302 6.844940 4.764527 5.173377 7.097588 45 H 4.571779 6.839145 5.868004 6.892932 6.635762 46 H 4.588671 5.532927 4.465358 5.913534 3.687811 47 H 2.665195 8.940579 7.656436 8.957680 8.102571 48 H 2.666931 8.006111 6.663953 8.250445 5.947655 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028808 4.587617 2.402017 0.000000 40 H 5.014964 6.205171 5.974230 4.938198 0.000000 41 H 4.424293 6.190688 4.727871 2.497203 4.284116 42 H 6.213500 6.991142 4.555044 5.339322 4.215645 43 H 6.831300 5.669608 6.558454 8.232414 9.326654 44 H 7.099121 8.263963 3.743659 4.595578 6.582395 45 H 7.974330 6.750555 7.385423 9.197523 11.157817 46 H 5.407413 4.835901 4.356373 5.888392 9.426279 47 H 9.672777 8.510432 8.749170 10.620543 13.244717 48 H 7.710289 7.103007 6.418251 7.943936 11.844270 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389996 7.450779 0.000000 44 H 5.499790 4.153195 9.282441 0.000000 45 H 11.556352 9.167844 2.261208 10.224067 0.000000 46 H 8.355378 8.021459 4.768566 7.681371 4.279781 47 H 13.081442 11.122973 4.704111 11.483419 2.451530 48 H 10.377522 10.221750 6.322811 9.308804 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891822 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694268228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295938860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3349 3137. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3046 1919. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000295 -0.000003364 -0.000002113 2 9 0.000000152 -0.000003805 -0.000001449 3 9 0.000000358 -0.000000419 -0.000001676 4 8 -0.000000088 0.000001482 0.000000550 5 7 -0.000000742 -0.000001924 0.000002799 6 7 0.000000162 0.000000233 -0.000001163 7 7 -0.000001021 -0.000000266 0.000004029 8 7 -0.000001340 -0.000002376 0.000004856 9 7 -0.000000205 0.000005657 0.000001885 10 6 0.000000016 -0.000000395 -0.000000213 11 6 0.000000557 -0.000000709 -0.000002049 12 6 -0.000000383 -0.000001979 0.000001225 13 6 0.000000072 -0.000000414 -0.000000606 14 6 0.000000933 0.000001059 -0.000003440 15 6 0.000000431 -0.000001167 -0.000001873 16 6 0.000000258 -0.000002079 -0.000001215 17 6 0.000000224 0.000001313 -0.000000336 18 6 0.000000285 -0.000000510 -0.000001091 19 6 0.000000333 -0.000002151 -0.000001515 20 6 0.000000260 0.000001349 -0.000000795 21 6 -0.000001016 -0.000003320 0.000003365 22 6 0.000000259 -0.000002630 -0.000001372 23 6 0.000000324 -0.000000412 -0.000001266 24 6 0.000000121 0.000000751 -0.000000438 25 6 -0.000001400 -0.000000757 0.000005065 26 6 0.000000144 0.000000101 -0.000000331 27 6 0.000000145 0.000002713 0.000000077 28 6 0.000000034 0.000001388 0.000000128 29 6 0.000000107 0.000003958 0.000000774 30 6 -0.000000020 0.000003295 0.000000781 31 6 -0.000000358 0.000004533 0.000001500 32 1 0.000000654 -0.000001999 -0.000002831 33 1 -0.000000538 -0.000001711 0.000001710 34 1 -0.000000294 -0.000003441 0.000000566 35 1 0.000000817 0.000002340 -0.000002797 36 1 0.000001026 0.000001351 -0.000003700 37 1 0.000001266 0.000000768 -0.000004832 38 1 -0.000000390 0.000001488 0.000001852 39 1 0.000000111 0.000002657 0.000000019 40 1 0.000000341 -0.000003502 -0.000001985 41 1 0.000000266 0.000002672 -0.000000617 42 1 -0.000000937 -0.000004673 0.000002781 43 1 0.000000226 -0.000003505 -0.000001275 44 1 -0.000001568 0.000000348 0.000006188 45 1 0.000000114 -0.000001425 -0.000000687 46 1 0.000000137 0.000003195 0.000000046 47 1 -0.000000086 0.000000821 0.000000332 48 1 -0.000000043 0.000005460 0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001975 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 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= -6.41D-11 DEPred=-3.32D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00144 0.00270 0.00352 0.00388 0.00577 Eigenvalues --- 0.00843 0.00928 0.01107 0.01455 0.01590 Eigenvalues --- 0.01763 0.01851 0.01923 0.02106 0.02119 Eigenvalues --- 0.02180 0.02186 0.02200 0.02223 0.02226 Eigenvalues --- 0.02237 0.02244 0.02255 0.02272 0.02288 Eigenvalues --- 0.02291 0.02316 0.02320 0.02331 0.02415 Eigenvalues --- 0.02487 0.02527 0.02656 0.03098 0.04012 Eigenvalues --- 0.04926 0.05148 0.05547 0.05588 0.05682 Eigenvalues --- 0.05764 0.05904 0.06070 0.06376 0.06811 Eigenvalues --- 0.07873 0.08300 0.08540 0.09332 0.12964 Eigenvalues --- 0.15161 0.15276 0.15696 0.15985 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16017 0.16072 0.16257 0.16868 0.17229 Eigenvalues --- 0.17940 0.19252 0.20300 0.21948 0.22097 Eigenvalues --- 0.22325 0.23008 0.23280 0.24015 0.24110 Eigenvalues --- 0.24519 0.24860 0.24897 0.25003 0.25071 Eigenvalues --- 0.25195 0.25621 0.25921 0.25953 0.27560 Eigenvalues --- 0.28516 0.28584 0.29686 0.30456 0.32205 Eigenvalues --- 0.32840 0.33592 0.34220 0.34882 0.34972 Eigenvalues --- 0.34998 0.35142 0.35283 0.35338 0.35878 Eigenvalues --- 0.35917 0.35941 0.35981 0.36042 0.36097 Eigenvalues --- 0.36142 0.36194 0.36440 0.36538 0.36597 Eigenvalues --- 0.37121 0.41319 0.42180 0.42917 0.43299 Eigenvalues --- 0.43732 0.44229 0.45146 0.46156 0.46705 Eigenvalues --- 0.47002 0.47294 0.47812 0.48084 0.48418 Eigenvalues --- 0.49060 0.49154 0.49668 0.51206 0.52927 Eigenvalues --- 0.53700 0.54413 0.55763 0.57079 0.60698 Eigenvalues --- 0.63857 0.66280 1.29023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.93334336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99085 0.00915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 -0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 -0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 -0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 -0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 0.00000 -0.00000 -0.00000 -0.00000 1.93690 A16 1.94658 -0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 -0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 -0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 -0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 -0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 -0.00000 0.00000 0.00000 2.12901 A43 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 -0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 -0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 -0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 -0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 -0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A59 2.24988 0.00000 -0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 A61 2.08431 0.00000 -0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 -0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 -0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 -0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -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 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.296792D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591631 2.605006 2 9 0 -3.552941 -0.920440 1.743602 3 9 0 -6.929929 -0.948418 -1.487216 4 8 0 -0.781895 0.294390 -1.226501 5 7 0 -2.161037 1.985837 0.795411 6 7 0 1.557120 -1.052900 0.243447 7 7 0 -1.950174 2.721878 -0.316307 8 7 0 -3.767392 3.465823 0.787308 9 7 0 8.635596 0.817446 -1.739841 10 6 0 -1.499672 -0.194230 -0.122512 11 6 0 -0.867842 -1.558430 0.270557 12 6 0 -1.360710 0.809225 1.041885 13 6 0 -2.968094 -0.399484 -0.485017 14 6 0 -0.773115 -2.485105 -0.938197 15 6 0 0.485776 -1.379700 0.890917 16 6 0 -3.928623 -0.755490 0.453841 17 6 0 -3.409843 -0.237402 -1.795165 18 6 0 2.648439 -0.944559 1.073029 19 6 0 -5.262026 -0.945812 0.152891 20 6 0 -4.739063 -0.419197 -2.150571 21 6 0 -3.254273 2.433125 1.428308 22 6 0 2.387833 -1.199265 2.391999 23 6 0 -5.642920 -0.770315 -1.165489 24 6 0 3.942544 -0.573193 0.491537 25 6 0 -2.938405 3.596712 -0.272070 26 6 0 5.117096 -0.566061 1.250321 27 6 0 4.007912 -0.215424 -0.858598 28 6 0 6.324078 -0.208106 0.682054 29 6 0 5.210710 0.143341 -1.437215 30 6 0 6.377856 0.149776 -0.668837 31 6 0 7.623583 0.518355 -1.260294 32 1 0 -1.528127 -1.995594 1.020887 33 1 0 -0.314375 1.100773 1.115752 34 1 0 -1.681936 0.381188 1.986592 35 1 0 -0.089573 -2.061831 -1.669574 36 1 0 -1.750888 -2.614214 -1.399420 37 1 0 -0.400414 -3.461583 -0.634094 38 1 0 -1.004125 1.236100 -1.314575 39 1 0 -2.679877 0.031736 -2.543818 40 1 0 -5.973355 -1.216744 0.917409 41 1 0 -5.075842 -0.292647 -3.168440 42 1 0 -3.625286 1.984727 2.334738 43 1 0 3.061754 -1.176719 3.230778 44 1 0 -3.056477 4.353962 -1.028625 45 1 0 5.093249 -0.849841 2.293100 46 1 0 3.098769 -0.222729 -1.441241 47 1 0 7.227971 -0.206528 1.273734 48 1 0 5.254314 0.420013 -2.480708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532017 4.239813 6.277807 0.000000 5 N 4.945833 3.359004 6.046698 2.975089 0.000000 6 N 2.557870 5.327356 8.662338 3.073585 4.833557 7 N 5.861042 4.480912 6.296036 2.843594 1.349866 8 N 7.011095 4.494418 5.887328 4.798605 2.184217 9 N 9.332587 12.795119 15.667408 9.445965 11.151679 10 C 3.793001 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549705 2.879240 6.364107 2.397010 1.444192 13 C 4.968304 2.362242 4.123332 2.410544 2.824994 14 C 3.953187 4.167452 6.369394 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282707 16 C 5.203667 1.353452 3.579491 3.718561 3.279619 17 C 6.194921 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237576 9.914635 4.311615 5.638737 19 C 6.511298 2.334947 2.339200 4.848958 4.315499 20 C 7.345609 4.101551 2.349470 4.125807 4.594476 21 C 5.787866 3.381569 5.783213 4.211276 1.340071 22 C 1.711849 5.982554 10.096134 5.037035 5.778078 23 C 7.454660 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057438 5.101439 6.625306 25 C 6.977968 4.984501 6.169850 4.057931 2.082963 26 C 4.699758 8.691285 12.360061 6.455472 7.725953 27 C 4.959935 8.027141 10.980383 4.830892 6.755533 28 C 6.070184 9.959408 13.450744 7.374954 8.764897 29 C 6.275318 9.383539 12.189732 5.998211 7.919727 30 C 6.752022 10.275503 13.378076 7.182892 8.855950 31 C 8.175697 11.662256 14.629000 8.408530 10.105357 32 H 2.792024 2.403777 6.047034 3.294182 4.037723 33 H 3.250935 3.868824 7.398660 2.520907 2.072708 34 H 3.180743 2.292147 6.432467 3.337899 2.055079 35 H 4.378746 4.994743 6.932778 2.495476 5.172111 36 H 4.823057 3.999357 5.441052 3.070639 5.113313 37 H 3.908730 4.695665 7.048289 3.821493 5.900650 38 H 5.136587 4.527646 6.317996 0.971577 2.520435 39 H 6.388165 4.477818 4.487767 2.325220 3.903608 40 H 6.927742 2.574645 2.601779 5.816453 4.980479 41 H 8.293887 5.180879 2.587313 4.749075 5.422148 42 H 5.646013 2.965581 5.842203 4.860508 2.124513 43 H 2.444682 6.784656 11.051937 6.066724 6.573456 44 H 7.932867 5.979217 6.582490 4.657575 3.120407 45 H 4.431691 8.663921 12.603861 6.943643 7.931508 46 H 4.881837 7.407784 10.055024 3.920852 6.127474 47 H 6.771006 10.814736 14.443662 8.405953 9.653432 48 H 7.094599 9.859480 12.301032 6.166412 8.256645 6 7 8 9 10 6 N 0.000000 7 N 5.182990 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585279 10.849509 12.931919 0.000000 10 C 3.196125 2.957059 4.400718 10.313240 0.000000 11 C 2.477244 4.453862 5.823877 10.000092 1.553947 12 C 3.552287 2.418760 3.593668 10.376137 1.543390 13 C 4.629813 3.287480 4.147082 11.734613 1.526369 14 C 2.979511 5.374466 6.881614 10.003666 2.537978 15 C 1.293751 4.920791 6.448199 8.841262 2.524754 16 C 5.497826 4.074246 4.237533 12.850914 2.558710 17 C 5.430625 3.615936 4.528895 12.091665 2.539367 18 C 1.375108 6.043199 7.790763 6.845652 4.381682 19 C 6.820588 4.963917 4.700952 14.136316 3.846561 20 C 6.765709 4.583534 4.966756 13.437987 3.828483 21 C 6.058528 2.197211 1.319333 12.410342 3.519469 22 C 2.308199 6.444268 7.888275 7.757175 4.737674 23 C 7.342038 5.152950 5.027513 14.378000 4.311169 24 C 2.445796 6.799575 8.708861 5.379374 5.489844 25 C 6.488019 1.320565 1.351530 11.993172 4.057532 26 C 3.731519 7.950545 9.767528 4.820271 6.767906 27 C 2.814650 6.664879 8.758764 4.822745 5.556596 28 C 4.861065 8.834296 10.739954 3.501492 7.865023 29 C 4.195753 7.693084 9.828210 3.503690 6.846286 30 C 5.051554 8.723306 10.772307 2.586546 7.903940 31 C 6.444537 9.869319 11.942972 1.159134 9.221503 32 H 3.318408 4.921459 5.907280 10.901196 2.133795 33 H 2.983574 2.711939 4.198174 9.398760 2.148315 34 H 3.947992 3.294560 3.911827 10.978529 2.193775 35 H 2.718305 5.308205 7.079378 9.188240 2.805301 36 H 4.009941 5.448553 6.768672 10.944005 2.747713 37 H 3.225487 6.382628 7.832362 10.058939 3.485065 38 H 3.771860 2.024619 4.126163 9.658176 1.926766 39 H 5.186272 3.568072 4.906328 11.371176 2.703085 40 H 7.562349 5.763748 5.177802 14.987341 4.705402 41 H 7.497675 5.195366 5.611246 13.830283 4.698548 42 H 6.360661 3.221403 2.146714 12.972817 3.912054 43 H 3.347148 7.273259 8.611677 7.729907 5.745994 44 H 7.220637 2.096426 2.142850 12.235904 4.891905 45 H 4.092252 8.317210 9.970122 5.620737 7.052065 46 H 2.429823 5.952143 8.106542 5.641594 4.783881 47 H 5.825495 9.764330 11.602620 3.480167 8.838632 48 H 4.822835 7.866883 10.067178 3.484237 7.180161 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858312 4.479687 17 C 3.531868 3.652838 1.392085 3.569159 4.867826 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869314 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792489 2.524273 3.430216 5.995454 5.367903 22 C 3.902427 4.461884 6.132114 4.768143 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915215 5.508036 6.981458 5.285545 3.572003 25 C 5.581860 3.462035 4.001976 6.490046 6.151603 26 C 6.145259 6.625468 8.271000 6.570154 4.715962 27 C 5.181856 5.786522 6.988426 5.293015 4.101436 28 C 7.329149 7.760181 9.367131 7.627588 5.958358 29 C 6.539213 7.054991 8.251920 6.554686 5.483143 30 C 7.503371 7.952789 9.363881 7.625716 6.284007 31 C 8.874731 9.279125 10.659602 8.923512 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616015 34 H 2.714708 1.085759 2.893528 4.194757 3.000034 35 H 2.150169 4.148585 3.528804 1.086877 2.711538 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421214 2.687094 3.747318 3.731810 39 H 3.705780 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039498 3.415598 5.665202 6.461241 41 H 5.579979 5.722164 3.413909 5.319239 6.970771 42 H 4.941488 2.860346 3.750651 6.231082 5.504982 43 H 4.934606 5.319155 7.125328 5.813644 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007644 45 H 6.334618 6.780238 8.538502 6.894171 4.845170 46 H 4.521986 5.207475 6.144301 4.512525 3.688533 47 H 8.268990 8.651645 10.348439 8.608248 6.854202 48 H 6.997463 7.504578 8.500726 6.866509 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188877 6.810064 4.132188 4.811311 22 C 6.622010 7.215994 1.368383 7.974847 8.487408 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707097 1.466545 9.218332 9.076053 25 C 4.522072 4.152408 7.324292 5.119993 4.785254 26 C 9.082692 9.060446 2.503789 10.443885 10.427439 27 C 8.062429 7.476679 2.472041 9.353520 8.844223 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376108 8.636378 3.748344 10.648610 9.991162 30 C 10.406894 9.859897 4.259134 11.720172 11.229655 31 C 11.747954 11.072206 5.686526 13.045299 12.430069 32 H 2.760758 3.816051 4.307098 3.974602 4.780510 33 H 4.116628 4.454892 3.600482 5.440116 5.705877 34 H 2.947706 4.203570 4.619994 4.235615 5.206031 35 H 4.577524 3.790582 4.033221 5.596530 4.954529 36 H 3.410566 2.925403 5.315527 4.185848 3.783056 37 H 4.577642 4.560712 4.306412 5.530255 5.511777 38 H 3.955555 2.861757 4.878232 5.004390 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337451 4.694718 7.037915 4.003428 5.209352 43 H 7.533538 8.247666 2.209210 8.877614 9.507129 44 H 5.391182 4.668305 8.064573 5.860720 5.183909 45 H 9.207929 9.454711 2.733979 10.574565 10.798427 46 H 7.297904 6.518244 2.654315 8.542072 7.872315 47 H 11.200143 11.071684 4.642962 12.561961 12.449136 48 H 9.711834 8.716064 4.613208 10.926790 10.033984 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855550 2.533940 9.729630 0.000000 25 C 2.084465 7.646402 5.213782 8.081996 0.000000 26 C 8.894190 3.025434 11.029768 1.398347 9.194425 27 C 8.061271 3.762842 9.671641 1.398261 7.945295 28 C 9.963825 4.404581 12.121821 2.416876 10.058856 29 C 9.225523 4.943087 10.895407 2.416971 8.927005 30 C 10.118776 5.206622 12.066163 2.792830 9.941404 31 C 11.367616 6.610790 13.329282 4.220241 11.045744 32 H 4.770652 4.224788 4.817994 5.677295 5.910542 33 H 3.242815 3.771062 6.090847 4.616619 3.878311 34 H 2.644687 4.384656 5.191432 5.897526 4.125514 35 H 6.310058 4.835073 5.723791 4.810864 6.487524 36 H 5.977612 5.788433 4.313073 6.336928 6.423139 37 H 6.866265 4.695705 5.916855 5.335834 7.509460 38 H 3.744254 5.583464 5.056317 5.568224 3.225018 39 H 4.677006 7.180483 3.364923 7.309978 4.235178 40 H 4.579953 8.490241 2.155678 9.945883 5.813358 41 H 5.646064 9.351303 2.135780 9.736807 5.299501 42 H 1.077185 6.804314 4.890060 8.198317 3.140979 43 H 7.494803 1.076210 9.760311 2.939979 8.429561 44 H 3.124942 8.495852 5.741658 8.693333 1.076915 45 H 9.011485 2.729680 11.279782 2.155525 9.532020 46 H 7.459826 4.019052 8.763162 2.137852 7.238961 47 H 10.810602 5.065864 13.112113 3.397103 10.964003 48 H 9.577530 5.880650 11.040669 3.397269 9.060361 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683073 4.930781 6.780142 6.161241 6.991074 34 H 6.904072 6.389477 8.132979 7.699844 8.489117 35 H 6.154064 4.566868 7.078232 5.745413 6.907989 36 H 7.641025 6.261826 8.679112 7.487950 8.616837 37 H 6.509837 5.479169 7.585259 6.717529 7.680369 38 H 6.877196 5.237877 7.731418 6.311366 7.489374 39 H 8.691699 6.901273 9.567392 7.968588 9.250514 40 H 11.114509 10.187372 12.340973 11.509883 12.527409 41 H 11.112883 9.373149 12.032939 10.440324 11.731622 42 H 9.171244 8.561762 10.321325 9.782289 10.604309 43 H 2.918825 4.306076 4.251701 5.305726 5.288017 44 H 9.808543 8.415093 10.570416 9.286692 10.334954 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306383 3.327113 0.000000 34 H 9.856661 2.570085 1.773806 0.000000 35 H 8.143565 3.051623 4.220265 4.676699 0.000000 36 H 9.884992 2.508027 4.710710 4.521313 1.771463 37 H 8.978673 2.481899 4.887172 4.824643 1.768657 38 H 8.657682 4.021543 2.529932 3.476781 3.440753 39 H 10.394495 4.259544 4.486746 4.652163 3.443400 40 H 13.879110 4.514130 6.118356 4.702427 6.482712 41 H 12.867561 5.747762 6.554958 6.208624 5.499044 42 H 11.900066 4.686923 3.637229 2.543453 6.701524 43 H 6.622181 5.159572 4.588960 5.145646 5.893024 44 H 11.350297 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839145 5.868002 6.892932 6.635763 46 H 4.588670 5.532928 4.465358 5.913535 3.687811 47 H 2.665194 8.940579 7.656434 8.957680 8.102571 48 H 2.666931 8.006112 6.663952 8.250445 5.947656 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028815 4.587622 2.402015 0.000000 40 H 5.014962 6.205171 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727871 2.497203 4.284116 42 H 6.213499 6.991142 4.555043 5.339315 4.215645 43 H 6.831300 5.669607 6.558453 8.232415 9.326655 44 H 7.099122 8.263962 3.743658 4.595571 6.582400 45 H 7.974330 6.750555 7.385421 9.197524 11.157817 46 H 5.407414 4.835901 4.356370 5.888393 9.426279 47 H 9.672778 8.510432 8.749167 10.620543 13.244717 48 H 7.710290 7.103007 6.418249 7.943936 11.844270 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389997 7.450781 0.000000 44 H 5.499784 4.153195 9.282440 0.000000 45 H 11.556353 9.167844 2.261207 10.224063 0.000000 46 H 8.355379 8.021458 4.768566 7.681367 4.279781 47 H 13.081442 11.122973 4.704111 11.483414 2.451530 48 H 10.377522 10.221749 6.322811 9.308799 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695415035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297085635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003631 -0.000002083 2 9 0.000000210 -0.000003749 -0.000001392 3 9 0.000000425 -0.000000431 -0.000001653 4 8 -0.000000070 0.000001490 0.000000507 5 7 -0.000000774 -0.000001905 0.000002736 6 7 0.000000404 0.000000142 -0.000001286 7 7 -0.000001144 -0.000000374 0.000003933 8 7 -0.000001484 -0.000002532 0.000004759 9 7 -0.000000267 0.000005632 0.000001921 10 6 0.000000052 -0.000000363 -0.000000228 11 6 0.000000509 -0.000000686 -0.000002137 12 6 -0.000000466 -0.000001947 0.000001218 13 6 0.000000149 -0.000000390 -0.000000590 14 6 0.000000935 0.000001054 -0.000003444 15 6 0.000000393 -0.000000965 -0.000001736 16 6 0.000000194 -0.000002091 -0.000001180 17 6 0.000000179 0.000001306 -0.000000409 18 6 0.000000250 -0.000000623 -0.000001002 19 6 0.000000309 -0.000002124 -0.000001550 20 6 0.000000249 0.000001305 -0.000000766 21 6 -0.000000905 -0.000003219 0.000003528 22 6 0.000000222 -0.000002404 -0.000001401 23 6 0.000000299 -0.000000400 -0.000001317 24 6 0.000000115 0.000000732 -0.000000385 25 6 -0.000001212 -0.000000615 0.000005175 26 6 0.000000024 0.000000076 -0.000000301 27 6 0.000000039 0.000002668 0.000000158 28 6 -0.000000028 0.000001304 0.000000425 29 6 -0.000000126 0.000003958 0.000000628 30 6 -0.000000109 0.000003276 0.000000833 31 6 0.000000144 0.000004676 0.000001249 32 1 0.000000611 -0.000002031 -0.000002798 33 1 -0.000000534 -0.000001721 0.000001707 34 1 -0.000000322 -0.000003473 0.000000604 35 1 0.000000831 0.000002357 -0.000002798 36 1 0.000001001 0.000001364 -0.000003698 37 1 0.000001270 0.000000749 -0.000004815 38 1 -0.000000409 0.000001502 0.000001855 39 1 0.000000115 0.000002635 0.000000016 40 1 0.000000343 -0.000003493 -0.000001981 41 1 0.000000281 0.000002652 -0.000000601 42 1 -0.000000930 -0.000004669 0.000002777 43 1 0.000000150 -0.000003484 -0.000001347 44 1 -0.000001581 0.000000351 0.000006172 45 1 0.000000123 -0.000001403 -0.000000741 46 1 0.000000134 0.000003185 0.000000036 47 1 -0.000000012 0.000000836 0.000000343 48 1 -0.000000011 0.000005474 0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001973 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 0.000000040 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 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00139 0.00253 0.00365 0.00432 0.00578 Eigenvalues --- 0.00829 0.00941 0.01105 0.01459 0.01592 Eigenvalues --- 0.01754 0.01851 0.01924 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02199 0.02225 0.02227 Eigenvalues --- 0.02238 0.02241 0.02255 0.02271 0.02288 Eigenvalues --- 0.02292 0.02318 0.02320 0.02331 0.02413 Eigenvalues --- 0.02463 0.02527 0.02682 0.03133 0.04024 Eigenvalues --- 0.04926 0.05135 0.05540 0.05592 0.05683 Eigenvalues --- 0.05765 0.05885 0.06063 0.06374 0.06809 Eigenvalues --- 0.07908 0.08280 0.08540 0.09331 0.12972 Eigenvalues --- 0.15061 0.15310 0.15686 0.15984 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16017 0.16071 0.16249 0.16871 0.17225 Eigenvalues --- 0.18028 0.19193 0.20131 0.22061 0.22093 Eigenvalues --- 0.22352 0.22985 0.23257 0.24030 0.24090 Eigenvalues --- 0.24511 0.24870 0.24909 0.25011 0.25067 Eigenvalues --- 0.25202 0.25608 0.25955 0.25999 0.27555 Eigenvalues --- 0.28399 0.28526 0.29661 0.30409 0.32143 Eigenvalues --- 0.32717 0.33564 0.34220 0.34891 0.34971 Eigenvalues --- 0.34992 0.35160 0.35284 0.35322 0.35874 Eigenvalues --- 0.35919 0.35943 0.35978 0.36043 0.36075 Eigenvalues --- 0.36139 0.36189 0.36422 0.36521 0.36598 Eigenvalues --- 0.37133 0.41230 0.42165 0.42917 0.43407 Eigenvalues --- 0.43813 0.44169 0.45151 0.46149 0.46779 Eigenvalues --- 0.47008 0.47294 0.47835 0.48092 0.48420 Eigenvalues --- 0.49047 0.49140 0.49636 0.51249 0.52963 Eigenvalues --- 0.53702 0.54389 0.55814 0.57184 0.60647 Eigenvalues --- 0.63797 0.66328 1.29007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.65253371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38951490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.066343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591638 2.604998 2 9 0 -3.552940 -0.920423 1.743603 3 9 0 -6.929929 -0.948426 -1.487215 4 8 0 -0.781898 0.294398 -1.226506 5 7 0 -2.161041 1.985837 0.795417 6 7 0 1.557121 -1.052899 0.243441 7 7 0 -1.950192 2.721877 -0.316305 8 7 0 -3.767393 3.465826 0.787336 9 7 0 8.635605 0.817437 -1.739833 10 6 0 -1.499673 -0.194226 -0.122517 11 6 0 -0.867842 -1.558426 0.270548 12 6 0 -1.360708 0.809226 1.041883 13 6 0 -2.968095 -0.399480 -0.485020 14 6 0 -0.773115 -2.485097 -0.938209 15 6 0 0.485776 -1.379699 0.890909 16 6 0 -3.928624 -0.755481 0.453840 17 6 0 -3.409843 -0.237408 -1.795169 18 6 0 2.648438 -0.944560 1.073025 19 6 0 -5.262026 -0.945806 0.152892 20 6 0 -4.739063 -0.419208 -2.150574 21 6 0 -3.254266 2.433127 1.428330 22 6 0 2.387831 -1.199267 2.391994 23 6 0 -5.642920 -0.770319 -1.165489 24 6 0 3.942545 -0.573194 0.491535 25 6 0 -2.938420 3.596713 -0.272053 26 6 0 5.117091 -0.566040 1.250328 27 6 0 4.007920 -0.215449 -0.858605 28 6 0 6.324076 -0.208087 0.682064 29 6 0 5.210720 0.143314 -1.437220 30 6 0 6.377861 0.149771 -0.668834 31 6 0 7.623590 0.518348 -1.260288 32 1 0 -1.528128 -1.995593 1.020876 33 1 0 -0.314374 1.100777 1.115746 34 1 0 -1.681928 0.381186 1.986590 35 1 0 -0.089571 -2.061822 -1.669583 36 1 0 -1.750887 -2.614204 -1.399434 37 1 0 -0.400415 -3.461577 -0.634108 38 1 0 -1.004134 1.236107 -1.314580 39 1 0 -2.679877 0.031724 -2.543825 40 1 0 -5.973355 -1.216732 0.917412 41 1 0 -5.075842 -0.292667 -3.168444 42 1 0 -3.625267 1.984731 2.334766 43 1 0 3.061751 -1.176725 3.230774 44 1 0 -3.056502 4.353963 -1.028607 45 1 0 5.093239 -0.849799 2.293113 46 1 0 3.098781 -0.222770 -1.441254 47 1 0 7.227964 -0.206491 1.273750 48 1 0 5.254330 0.419967 -2.480718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712894 4.673652 0.000000 4 O 4.532021 4.239812 6.277807 0.000000 5 N 4.945833 3.358986 6.046701 2.975092 0.000000 6 N 2.557870 5.327359 8.662338 3.073591 4.833562 7 N 5.861048 4.480889 6.296025 2.843595 1.349866 8 N 7.011092 4.494398 5.887345 4.798614 2.184217 9 N 9.332587 12.795120 15.667416 9.445975 11.151691 10 C 3.793002 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128368 6.341193 2.383592 3.809153 12 C 3.549707 2.879232 6.364110 2.397010 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824994 14 C 3.953186 4.167463 6.369390 2.794420 4.992099 15 C 1.745062 4.153221 7.799625 2.982120 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279611 17 C 6.194918 3.606923 3.604356 2.740856 3.635033 18 C 2.534962 6.237575 9.914634 4.311620 5.638739 19 C 6.511294 2.334948 2.339200 4.848958 4.315493 20 C 7.345604 4.101551 2.349470 4.125808 4.594486 21 C 5.787860 3.381553 5.783235 4.211285 1.340071 22 C 1.711849 5.982551 10.096129 5.037039 5.778078 23 C 7.454655 3.585159 1.338515 4.976633 4.854383 24 C 3.973770 7.607269 11.057438 5.101445 6.625311 25 C 6.977971 4.984478 6.169850 4.057938 2.082963 26 C 4.699758 8.691280 12.360059 6.455473 7.725945 27 C 4.959936 8.027146 10.980389 4.830906 6.755555 28 C 6.070184 9.959404 13.450744 7.374957 8.764893 29 C 6.275319 9.383544 12.189740 5.998225 7.919749 30 C 6.752023 10.275503 13.378081 7.182901 8.855959 31 C 8.175698 11.662257 14.629007 8.408539 10.105367 32 H 2.792023 2.403786 6.047027 3.294182 4.037721 33 H 3.250943 3.868819 7.398661 2.520906 2.072708 34 H 3.180738 2.292141 6.432472 3.337899 2.055079 35 H 4.378745 4.994753 6.932778 2.495477 5.172113 36 H 4.823057 3.999370 5.441047 3.070636 5.113313 37 H 3.908729 4.695677 7.048281 3.821494 5.900650 38 H 5.136595 4.527639 6.317992 0.971577 2.520440 39 H 6.388162 4.477818 4.487767 2.325221 3.903624 40 H 6.927739 2.574646 2.601778 5.816453 4.980469 41 H 8.293881 5.180879 2.587313 4.749076 5.422162 42 H 5.646002 2.965573 5.842237 4.860517 2.124513 43 H 2.444681 6.784652 11.051932 6.066727 6.573455 44 H 7.932872 5.979193 6.582483 4.657581 3.120406 45 H 4.431690 8.663911 12.603855 6.943640 7.931488 46 H 4.881839 7.407795 10.055034 3.920874 6.127509 47 H 6.771005 10.814728 14.443661 8.405954 9.653420 48 H 7.094600 9.859489 12.301045 6.166430 8.256677 6 7 8 9 10 6 N 0.000000 7 N 5.183000 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585280 10.849535 12.931934 0.000000 10 C 3.196127 2.957056 4.400724 10.313245 0.000000 11 C 2.477244 4.453861 5.823880 10.000093 1.553947 12 C 3.552288 2.418760 3.593668 10.376141 1.543390 13 C 4.629815 3.287471 4.147091 11.734619 1.526369 14 C 2.979511 5.374464 6.881621 10.003666 2.537978 15 C 1.293751 4.920796 6.448200 8.841263 2.524755 16 C 5.497828 4.074228 4.237528 12.850919 2.558710 17 C 5.430625 3.615936 4.528920 12.091674 2.539367 18 C 1.375108 6.043211 7.790765 6.845653 4.381683 19 C 6.820589 4.963899 4.700951 14.136321 3.846560 20 C 6.765708 4.583532 4.966785 13.437996 3.828483 21 C 6.058530 2.197211 1.319333 12.410348 3.519475 22 C 2.308199 6.444276 7.888270 7.757176 4.737674 23 C 7.342038 5.152940 5.027529 14.378008 4.311168 24 C 2.445796 6.799592 8.708865 5.379374 5.489846 25 C 6.488029 1.320565 1.351530 11.993199 4.057533 26 C 3.731520 7.950549 9.767516 4.820271 6.767903 27 C 2.814649 6.664914 8.758791 4.822746 5.556605 28 C 4.861066 8.834304 10.739947 3.501492 7.865023 29 C 4.195753 7.693120 9.828238 3.503691 6.846295 30 C 5.051554 8.723329 10.772318 2.586547 7.903944 31 C 6.444538 9.869344 11.942986 1.159134 9.221508 32 H 3.318408 4.921454 5.907279 10.901197 2.133795 33 H 2.983576 2.711943 4.198172 9.398763 2.148315 34 H 3.947988 3.294560 3.911826 10.978526 2.193775 35 H 2.718305 5.308206 7.079388 9.188240 2.805302 36 H 4.009941 5.448546 6.768679 10.944005 2.747712 37 H 3.225487 6.382626 7.832366 10.058939 3.485065 38 H 3.771870 2.024622 4.126173 9.658193 1.926765 39 H 5.186271 3.568082 4.906361 11.371187 2.703085 40 H 7.562350 5.763727 5.177793 14.987345 4.705402 41 H 7.497673 5.195369 5.611284 13.830294 4.698548 42 H 6.360658 3.221403 2.146714 12.972814 3.912063 43 H 3.347148 7.273269 8.611671 7.729907 5.745994 44 H 7.220650 2.096426 2.142850 12.235940 4.891905 45 H 4.092253 8.317202 9.970095 5.620737 7.052058 46 H 2.429822 5.952192 8.106585 5.641595 4.783896 47 H 5.825497 9.764331 11.602603 3.480167 8.838629 48 H 4.822834 7.866931 10.067220 3.484238 7.180173 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514975 2.525093 0.000000 14 C 1.526037 3.888264 3.061554 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169653 3.064032 1.389536 3.858317 4.479687 17 C 3.531862 3.652843 1.392085 3.569149 4.867822 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369293 2.442852 4.869317 5.811210 20 C 4.705954 4.807714 2.431211 4.633193 6.121447 21 C 4.792492 2.524273 3.430229 5.995461 5.367903 22 C 3.902427 4.461882 6.132113 4.768143 2.429738 23 C 5.048236 5.069989 2.784825 5.167894 6.493153 24 C 4.915216 5.508037 6.981460 5.285546 3.572003 25 C 5.581861 3.462035 4.001974 6.490049 6.151608 26 C 6.145261 6.625458 8.270998 6.570160 4.715963 27 C 5.181856 5.786535 6.988435 5.293008 4.101436 28 C 7.329150 7.760174 9.367131 7.627593 5.958359 29 C 6.539214 7.055003 8.251929 6.554681 5.483143 30 C 7.503372 7.952791 9.363886 7.625716 6.284007 31 C 8.874732 9.279129 10.659608 8.923512 7.692765 32 H 1.090909 2.809890 2.624653 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157844 2.616018 34 H 2.714706 1.085759 2.893531 4.194755 3.000029 35 H 2.150169 4.148585 3.528806 1.086877 2.711538 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728595 38 H 3.215684 2.421217 2.687091 3.747317 3.731817 39 H 3.705772 3.898976 2.123131 3.542335 4.879639 40 H 5.157659 5.039495 3.415598 5.665208 6.461241 41 H 5.579971 5.722171 3.413909 5.319225 6.970766 42 H 4.941492 2.860346 3.750671 6.231091 5.504978 43 H 4.934606 5.319154 7.125326 5.813644 3.485945 44 H 6.436955 4.441599 4.785241 7.210740 7.007650 45 H 6.334620 6.780220 8.538496 6.894182 4.845171 46 H 4.521985 5.207498 6.144314 4.512511 3.688532 47 H 8.268992 8.651632 10.348436 8.608256 6.854202 48 H 6.997463 7.504596 8.500739 6.866499 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077299 2.420073 0.000000 21 C 3.401707 4.188903 6.810061 4.132195 4.811340 22 C 6.622007 7.215992 1.368383 7.974844 8.487405 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873370 7.707100 1.466545 9.218333 9.076055 25 C 4.522059 4.152422 7.324301 5.119981 4.785267 26 C 9.082689 9.060445 2.503789 10.443882 10.427439 27 C 8.062436 7.476687 2.472041 9.353527 8.844231 28 C 10.269838 10.044238 3.769026 11.621618 11.421972 29 C 9.376116 8.636388 3.748345 10.648618 9.991171 30 C 10.406897 9.859903 4.259135 11.720175 11.229661 31 C 11.747958 11.072214 5.686527 13.045303 12.430077 32 H 2.760758 3.816042 4.307098 3.974600 4.780501 33 H 4.116626 4.454895 3.600484 5.440114 5.705880 34 H 2.947706 4.203576 4.619987 4.235617 5.206038 35 H 4.577530 3.790576 4.033221 5.596535 4.954525 36 H 3.410573 2.925388 5.315527 4.185853 3.783043 37 H 4.577646 4.560700 4.306413 5.530257 5.511764 38 H 3.955549 2.861756 4.878243 5.004384 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390064 1.079580 42 H 3.337464 4.694749 7.037905 4.003448 5.209389 43 H 7.533535 8.247664 2.209210 8.877609 9.507126 44 H 5.391165 4.668314 8.064586 5.860702 5.183916 45 H 9.207922 9.454707 2.733980 10.574558 10.798423 46 H 7.297916 6.518256 2.654315 8.542083 7.872327 47 H 11.200138 11.071683 4.642962 12.561957 12.449136 48 H 9.711845 8.716078 4.613208 10.926801 10.033998 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763994 8.793898 0.000000 24 C 7.855548 2.533939 9.729632 0.000000 25 C 2.084465 7.646406 5.213781 8.082010 0.000000 26 C 8.894173 3.025432 11.029766 1.398347 9.194424 27 C 8.061289 3.762842 9.671648 1.398261 7.945330 28 C 9.963812 4.404580 12.121821 2.416876 10.058860 29 C 9.225541 4.943087 10.895415 2.416971 8.927042 30 C 10.118779 5.206622 12.066168 2.792830 9.941426 31 C 11.367621 6.610790 13.329289 4.220242 11.045769 32 H 4.770653 4.224788 4.817987 5.677295 5.910540 33 H 3.242812 3.771064 6.090848 4.616620 3.878312 34 H 2.644686 4.384647 5.191437 5.897519 4.125513 35 H 6.310066 4.835073 5.723791 4.810863 6.487531 36 H 5.977620 5.788433 4.313068 6.336929 6.423139 37 H 6.866270 4.695706 5.916848 5.335835 7.509462 38 H 3.744263 5.583473 5.056313 5.568237 3.225026 39 H 4.677037 7.180482 3.364922 7.309981 4.235202 40 H 4.579952 8.490237 2.155678 9.945883 5.813339 41 H 5.646098 9.351300 2.135780 9.736809 5.299521 42 H 1.077184 6.804297 4.890093 8.198308 3.140979 43 H 7.494792 1.076210 9.760307 2.939979 8.429565 44 H 3.124942 8.495860 5.741652 8.693352 1.076915 45 H 9.011453 2.729677 11.279776 2.155525 9.532004 46 H 7.459860 4.019054 8.763173 2.137852 7.239012 47 H 10.810579 5.065863 13.112111 3.397103 10.963998 48 H 9.577561 5.880651 11.040682 3.397269 9.060412 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111398 8.060215 7.485268 8.364351 33 H 5.683063 4.930795 6.780134 6.161253 6.991077 34 H 6.904056 6.389482 8.132966 7.699848 8.489113 35 H 6.154070 4.566860 7.078237 5.745407 6.907989 36 H 7.641030 6.261820 8.679116 7.487945 8.616837 37 H 6.509847 5.479158 7.585268 6.717520 7.680369 38 H 6.877201 5.237902 7.731426 6.311391 7.489390 39 H 8.691699 6.901282 9.567394 7.968598 9.250522 40 H 11.114506 10.187378 12.340971 11.509890 12.527412 41 H 11.112883 9.373156 12.032942 10.440334 11.731629 42 H 9.171219 8.561773 10.321303 9.782298 10.604304 43 H 2.918822 4.306078 4.251699 5.305727 5.288017 44 H 9.808547 8.415134 10.570427 9.286737 10.334983 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142088 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306386 3.327116 0.000000 34 H 9.856658 2.570084 1.773805 0.000000 35 H 8.143565 3.051623 4.220264 4.676697 0.000000 36 H 9.884992 2.508027 4.710709 4.521313 1.771463 37 H 8.978673 2.481898 4.887174 4.824641 1.768657 38 H 8.657699 4.021543 2.529934 3.476783 3.440754 39 H 10.394504 4.259534 4.486751 4.652170 3.443388 40 H 13.879114 4.514131 6.118353 4.702428 6.482719 41 H 12.867571 5.747750 6.554963 6.208631 5.499036 42 H 11.900062 4.686926 3.637223 2.543452 6.701533 43 H 6.622182 5.159572 4.588963 5.145636 5.893024 44 H 11.350330 6.844937 4.764529 5.173377 7.097593 45 H 4.571779 6.839147 5.867983 6.892908 6.635772 46 H 4.588671 5.532926 4.465384 5.913549 3.687795 47 H 2.665195 8.940580 7.656421 8.957661 8.102579 48 H 2.666931 8.006111 6.663971 8.250456 5.947645 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922975 4.784951 0.000000 39 H 3.028793 4.587605 2.402019 0.000000 40 H 5.014971 6.205176 5.974225 4.938198 0.000000 41 H 4.424280 6.190676 4.727871 2.497203 4.284116 42 H 6.213513 6.991148 4.555052 5.339348 4.215659 43 H 6.831300 5.669609 6.558462 8.232414 9.326650 44 H 7.099119 8.263964 3.743664 4.595594 6.582376 45 H 7.974340 6.750574 7.385419 9.197521 11.157809 46 H 5.407401 4.835880 4.356407 5.888406 9.426289 47 H 9.672785 8.510446 8.749171 10.620544 13.244712 48 H 7.710281 7.102992 6.418281 7.943951 11.844280 41 42 43 44 45 41 H 0.000000 42 H 6.129929 0.000000 43 H 10.389994 7.450761 0.000000 44 H 5.499800 4.153195 9.282449 0.000000 45 H 11.556349 9.167805 2.261201 10.224052 0.000000 46 H 8.355389 8.021484 4.768569 7.681424 4.279781 47 H 13.081443 11.122942 4.704108 11.483415 2.451530 48 H 10.377536 10.221771 6.322813 9.308860 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691055418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292726164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000231 -0.000003230 -0.000002045 2 9 0.000000133 -0.000003851 -0.000001386 3 9 0.000000318 -0.000000402 -0.000001692 4 8 -0.000000072 0.000001435 0.000000564 5 7 -0.000001042 -0.000001864 0.000003054 6 7 0.000000087 0.000000300 -0.000001096 7 7 -0.000000747 -0.000000154 0.000003846 8 7 -0.000001170 -0.000002551 0.000005142 9 7 -0.000000204 0.000005650 0.000001877 10 6 -0.000000043 -0.000000386 -0.000000164 11 6 0.000000588 -0.000000755 -0.000002061 12 6 -0.000000296 -0.000002100 0.000001212 13 6 0.000000061 -0.000000407 -0.000000701 14 6 0.000000932 0.000001090 -0.000003430 15 6 0.000000555 -0.000001244 -0.000001979 16 6 0.000000324 -0.000002043 -0.000001267 17 6 0.000000218 0.000001308 -0.000000325 18 6 0.000000247 -0.000000465 -0.000001197 19 6 0.000000214 -0.000002194 -0.000001536 20 6 0.000000315 0.000001380 -0.000000788 21 6 -0.000001192 -0.000003240 0.000003211 22 6 0.000000245 -0.000002742 -0.000001328 23 6 0.000000385 -0.000000431 -0.000001220 24 6 0.000000166 0.000000767 -0.000000499 25 6 -0.000001515 -0.000000845 0.000004990 26 6 0.000000146 0.000000106 -0.000000331 27 6 0.000000172 0.000002715 0.000000098 28 6 0.000000006 0.000001395 0.000000047 29 6 0.000000166 0.000003954 0.000000838 30 6 -0.000000002 0.000003305 0.000000722 31 6 -0.000000453 0.000004516 0.000001553 32 1 0.000000643 -0.000001995 -0.000002798 33 1 -0.000000476 -0.000001717 0.000001700 34 1 -0.000000278 -0.000003384 0.000000540 35 1 0.000000809 0.000002339 -0.000002786 36 1 0.000001027 0.000001339 -0.000003703 37 1 0.000001271 0.000000766 -0.000004829 38 1 -0.000000406 0.000001511 0.000001851 39 1 0.000000105 0.000002682 0.000000034 40 1 0.000000354 -0.000003508 -0.000001976 41 1 0.000000256 0.000002679 -0.000000597 42 1 -0.000000888 -0.000004628 0.000002653 43 1 0.000000245 -0.000003505 -0.000001257 44 1 -0.000001561 0.000000361 0.000006173 45 1 0.000000113 -0.000001428 -0.000000683 46 1 0.000000139 0.000003196 0.000000060 47 1 -0.000000078 0.000000820 0.000000340 48 1 -0.000000046 0.000005454 0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000057 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= -2.14D-11 DEPred=-7.07D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00158 0.00266 0.00331 0.00378 0.00579 Eigenvalues --- 0.00845 0.00925 0.01116 0.01452 0.01597 Eigenvalues --- 0.01760 0.01851 0.01923 0.02105 0.02119 Eigenvalues --- 0.02180 0.02186 0.02204 0.02223 0.02226 Eigenvalues --- 0.02237 0.02246 0.02255 0.02271 0.02289 Eigenvalues --- 0.02292 0.02317 0.02320 0.02331 0.02417 Eigenvalues --- 0.02528 0.02541 0.02686 0.03139 0.04008 Eigenvalues --- 0.04927 0.05149 0.05540 0.05594 0.05682 Eigenvalues --- 0.05765 0.05886 0.06074 0.06377 0.06806 Eigenvalues --- 0.07902 0.08301 0.08539 0.09328 0.12961 Eigenvalues --- 0.15120 0.15290 0.15687 0.15984 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16018 0.16071 0.16251 0.16860 0.17252 Eigenvalues --- 0.18049 0.19384 0.20218 0.22076 0.22098 Eigenvalues --- 0.22342 0.23014 0.23243 0.24032 0.24099 Eigenvalues --- 0.24515 0.24869 0.24906 0.25002 0.25079 Eigenvalues --- 0.25198 0.25621 0.25956 0.25994 0.27600 Eigenvalues --- 0.28509 0.28526 0.29668 0.30447 0.32154 Eigenvalues --- 0.32720 0.33626 0.34220 0.34863 0.34975 Eigenvalues --- 0.35000 0.35133 0.35290 0.35317 0.35885 Eigenvalues --- 0.35914 0.35946 0.35978 0.36042 0.36117 Eigenvalues --- 0.36142 0.36197 0.36438 0.36541 0.36607 Eigenvalues --- 0.37192 0.41368 0.42247 0.42916 0.43343 Eigenvalues --- 0.43799 0.44165 0.45119 0.46162 0.46705 Eigenvalues --- 0.46986 0.47294 0.47790 0.48100 0.48415 Eigenvalues --- 0.49054 0.49204 0.49617 0.51275 0.53039 Eigenvalues --- 0.53705 0.54425 0.55783 0.57131 0.60651 Eigenvalues --- 0.63728 0.66214 1.29025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.56041821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58277497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83400 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 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2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13503 0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87139 0.00000 0.00000 0.00001 0.00001 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32970 -0.00000 0.00000 0.00001 0.00001 1.32971 D8 3.02546 -0.00000 0.00000 -0.00001 -0.00001 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01599 -0.00000 0.00000 -0.00001 -0.00001 -1.01601 D11 1.05723 -0.00000 0.00000 -0.00001 -0.00001 1.05722 D12 3.12678 -0.00000 0.00000 -0.00001 -0.00001 3.12677 D13 1.96305 -0.00000 0.00000 -0.00002 -0.00002 1.96303 D14 -2.24691 -0.00000 0.00000 -0.00002 -0.00002 -2.24693 D15 -0.17736 -0.00000 0.00000 -0.00002 -0.00002 -0.17738 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02224 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 0.00000 0.00000 -3.01437 D19 0.13161 0.00000 0.00000 0.00001 0.00001 0.13161 D20 -0.00413 0.00000 0.00000 0.00001 0.00001 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D26 0.01791 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D30 -0.90735 -0.00000 0.00000 -0.00000 -0.00000 -0.90735 D31 1.24259 -0.00000 0.00000 -0.00000 -0.00000 1.24259 D32 -2.99007 -0.00000 0.00000 -0.00000 -0.00000 -2.99008 D33 -2.96869 0.00000 0.00000 -0.00000 -0.00000 -2.96869 D34 -0.81875 0.00000 0.00000 -0.00000 -0.00000 -0.81876 D35 1.23177 -0.00000 0.00000 -0.00000 -0.00000 1.23177 D36 1.18740 -0.00000 0.00000 -0.00000 -0.00000 1.18740 D37 -2.94585 -0.00000 0.00000 -0.00000 -0.00000 -2.94586 D38 -0.89533 -0.00000 0.00000 -0.00000 -0.00000 -0.89533 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89684 -0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 -0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25176 -0.00000 0.00000 -0.00000 -0.00000 1.25175 D44 -0.85137 -0.00000 0.00000 -0.00001 -0.00001 -0.85137 D45 -0.83476 0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 0.00000 0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00001 -0.00001 -3.03353 D49 0.11022 -0.00000 0.00000 -0.00002 -0.00002 0.11021 D50 1.19111 -0.00000 0.00000 -0.00001 -0.00001 1.19110 D51 -1.94834 -0.00000 0.00000 -0.00002 -0.00002 -1.94835 D52 -0.92964 -0.00000 0.00000 -0.00001 -0.00001 -0.92965 D53 2.21410 -0.00000 0.00000 -0.00002 -0.00002 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02123 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85420 -0.00000 0.00000 -0.00001 -0.00001 1.85419 D64 -1.27729 -0.00000 0.00000 -0.00000 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-3.14099 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D86 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13595 D87 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03547 0.00000 0.00000 0.00001 0.00001 -3.03546 D90 0.10636 0.00000 0.00000 0.00001 0.00001 0.10637 D91 0.11192 0.00000 0.00000 0.00001 0.00001 0.11193 D92 -3.02943 -0.00000 0.00000 0.00001 0.00001 -3.02942 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 0.00000 0.00000 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14100 0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000014 0.000004 NO Predicted change in Energy=-1.125725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591618 2.605007 2 9 0 -3.552941 -0.920454 1.743599 3 9 0 -6.929927 -0.948420 -1.487222 4 8 0 -0.781896 0.294397 -1.226496 5 7 0 -2.161044 1.985836 0.795418 6 7 0 1.557121 -1.052897 0.243447 7 7 0 -1.950177 2.721883 -0.316297 8 7 0 -3.767404 3.465817 0.787313 9 7 0 8.635603 0.817424 -1.739847 10 6 0 -1.499673 -0.194227 -0.122509 11 6 0 -0.867841 -1.558426 0.270557 12 6 0 -1.360715 0.809225 1.041890 13 6 0 -2.968094 -0.399483 -0.485017 14 6 0 -0.773112 -2.485098 -0.938199 15 6 0 0.485777 -1.379694 0.890917 16 6 0 -3.928623 -0.755498 0.453838 17 6 0 -3.409842 -0.237392 -1.795164 18 6 0 2.648440 -0.944553 1.073028 19 6 0 -5.262026 -0.945822 0.152886 20 6 0 -4.739062 -0.419189 -2.150572 21 6 0 -3.254285 2.433117 1.428310 22 6 0 2.387834 -1.199255 2.391999 23 6 0 -5.642919 -0.770316 -1.165493 24 6 0 3.942546 -0.573191 0.491535 25 6 0 -2.938412 3.596712 -0.272062 26 6 0 5.117096 -0.566047 1.250323 27 6 0 4.007918 -0.215441 -0.858604 28 6 0 6.324079 -0.208097 0.682054 29 6 0 5.210717 0.143319 -1.437222 30 6 0 6.377861 0.149766 -0.668841 31 6 0 7.623589 0.518339 -1.260299 32 1 0 -1.528124 -1.995594 1.020886 33 1 0 -0.314381 1.100775 1.115759 34 1 0 -1.681941 0.381186 1.986596 35 1 0 -0.089571 -2.061822 -1.669575 36 1 0 -1.750885 -2.614209 -1.399422 37 1 0 -0.400408 -3.461577 -0.634098 38 1 0 -1.004124 1.236108 -1.314566 39 1 0 -2.679877 0.031753 -2.543815 40 1 0 -5.973354 -1.216760 0.917402 41 1 0 -5.075840 -0.292633 -3.168440 42 1 0 -3.625301 1.984715 2.334737 43 1 0 3.061755 -1.176709 3.230778 44 1 0 -3.056483 4.353966 -1.028614 45 1 0 5.093246 -0.849812 2.293106 46 1 0 3.098776 -0.222755 -1.441250 47 1 0 7.227971 -0.206509 1.273737 48 1 0 5.254323 0.419976 -2.480719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945825 3.359010 6.046697 2.975089 0.000000 6 N 2.557870 5.327357 8.662339 3.073586 4.833562 7 N 5.861033 4.480920 6.296038 2.843595 1.349866 8 N 7.011088 4.494425 5.887321 4.798603 2.184216 9 N 9.332587 12.795126 15.667411 9.445972 11.151697 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128358 6.341198 2.383591 3.809154 12 C 3.549698 2.879244 6.364107 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167446 6.369394 2.794420 4.992098 15 C 1.745063 4.153218 7.799629 2.982115 4.282707 16 C 5.203665 1.353452 3.579491 3.718560 3.279622 17 C 6.194920 3.606923 3.604356 2.740855 3.635018 18 C 2.534962 6.237578 9.914636 4.311614 5.638740 19 C 6.511298 2.334947 2.339200 4.848958 4.315501 20 C 7.345609 4.101550 2.349470 4.125807 4.594472 21 C 5.787860 3.381575 5.783206 4.211274 1.340071 22 C 1.711849 5.982555 10.096135 5.037032 5.778077 23 C 7.454660 3.585158 1.338515 4.976633 4.854379 24 C 3.973770 7.607272 11.057439 5.101441 6.625314 25 C 6.977960 4.984509 6.169849 4.057930 2.082963 26 C 4.699758 8.691287 12.360061 6.455470 7.725954 27 C 4.959936 8.027147 10.980386 4.830900 6.755553 28 C 6.070185 9.959411 13.450745 7.374954 8.764903 29 C 6.275319 9.383546 12.189735 5.998220 7.919749 30 C 6.752023 10.275508 13.378078 7.182897 8.855965 31 C 8.175698 11.662262 14.629002 8.408536 10.105373 32 H 2.792024 2.403773 6.047037 3.294182 4.037723 33 H 3.250926 3.868827 7.398660 2.520908 2.072708 34 H 3.180738 2.292151 6.432466 3.337899 2.055079 35 H 4.378748 4.994738 6.932777 2.495475 5.172110 36 H 4.823059 3.999349 5.441052 3.070640 5.113313 37 H 3.908736 4.695659 7.048291 3.821493 5.900650 38 H 5.136578 4.527649 6.317999 0.971577 2.520434 39 H 6.388164 4.477818 4.487767 2.325219 3.903601 40 H 6.927742 2.574645 2.601779 5.816453 4.980483 41 H 8.293888 5.180879 2.587313 4.749075 5.422142 42 H 5.646009 2.965584 5.842192 4.860505 2.124512 43 H 2.444682 6.784657 11.051939 6.066720 6.573455 44 H 7.932858 5.979226 6.582491 4.657575 3.120406 45 H 4.431691 8.663920 12.603861 6.943638 7.931501 46 H 4.881838 7.407793 10.055028 3.920865 6.127501 47 H 6.771005 10.814738 14.443663 8.405952 9.653433 48 H 7.094600 9.859489 12.301036 6.166424 8.256674 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004651 2.252489 0.000000 9 N 7.585280 10.849526 12.931942 0.000000 10 C 3.196127 2.957060 4.400717 10.313247 0.000000 11 C 2.477243 4.453863 5.823876 10.000092 1.553948 12 C 3.552292 2.418759 3.593667 10.376151 1.543390 13 C 4.629814 3.287483 4.147079 11.734618 1.526369 14 C 2.979509 5.374467 6.881612 10.003660 2.537978 15 C 1.293751 4.920790 6.448199 8.841262 2.524753 16 C 5.497827 4.074252 4.237534 12.850919 2.558710 17 C 5.430627 3.615934 4.528885 12.091669 2.539366 18 C 1.375108 6.043199 7.790768 6.845652 4.381683 19 C 6.820589 4.963923 4.700952 14.136321 3.846561 20 C 6.765710 4.583533 4.966745 13.437990 3.828483 21 C 6.058533 2.197211 1.319333 12.410364 3.519467 22 C 2.308199 6.444263 7.888275 7.757176 4.737673 23 C 7.342039 5.152953 5.027508 14.378004 4.311169 24 C 2.445796 6.799581 8.708870 5.379374 5.489847 25 C 6.488022 1.320565 1.351530 11.993193 4.057531 26 C 3.731520 7.950542 9.767530 4.820270 6.767906 27 C 2.814649 6.664898 8.758786 4.822745 5.556604 28 C 4.861065 8.834297 10.739961 3.501492 7.865025 29 C 4.195753 7.693105 9.828235 3.503690 6.846294 30 C 5.051554 8.723319 10.772325 2.586546 7.903946 31 C 6.444538 9.869334 11.942992 1.159134 9.221509 32 H 3.318407 4.921460 5.907279 10.901196 2.133795 33 H 2.983580 2.711937 4.198175 9.398776 2.148315 34 H 3.947998 3.294560 3.911827 10.978543 2.193775 35 H 2.718304 5.308205 7.079375 9.188235 2.805300 36 H 4.009940 5.448555 6.768669 10.944000 2.747713 37 H 3.225483 6.382629 7.832360 10.058928 3.485065 38 H 3.771859 2.024620 4.126162 9.658183 1.926766 39 H 5.186274 3.568067 4.906315 11.371180 2.703085 40 H 7.562349 5.763755 5.177806 14.987345 4.705402 41 H 7.497676 5.195363 5.611233 13.830286 4.698547 42 H 6.360667 3.221403 2.146713 12.972840 3.912051 43 H 3.347149 7.273254 8.611677 7.729907 5.745993 44 H 7.220639 2.096426 2.142850 12.235925 4.891906 45 H 4.092253 8.317199 9.970115 5.620736 7.052062 46 H 2.429822 5.952171 8.106571 5.641594 4.783893 47 H 5.825496 9.764327 11.602623 3.480166 8.838632 48 H 4.822835 7.866913 10.067211 3.484238 7.180172 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169649 3.064036 1.389536 3.858308 4.479687 17 C 3.531870 3.652836 1.392085 3.569162 4.867827 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438242 4.369296 2.442852 4.869311 5.811211 20 C 4.705962 4.807707 2.431211 4.633205 6.121451 21 C 4.792487 2.524273 3.430211 5.995451 5.367904 22 C 3.902427 4.461884 6.132114 4.768143 2.429738 23 C 5.048240 5.069986 2.784825 5.167897 6.493156 24 C 4.915216 5.508044 6.981460 5.285543 3.572003 25 C 5.581860 3.462034 4.001975 6.490045 6.151603 26 C 6.145260 6.625469 8.271000 6.570154 4.715962 27 C 5.181856 5.786539 6.988432 5.293007 4.101436 28 C 7.329150 7.760186 9.367133 7.627587 5.958358 29 C 6.539213 7.055009 8.251926 6.554678 5.483143 30 C 7.503371 7.952801 9.363885 7.625712 6.284007 31 C 8.874731 9.279138 10.659607 8.923506 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616015 34 H 2.714709 1.085759 2.893528 4.194757 3.000036 35 H 2.150168 4.148585 3.528802 1.086877 2.711538 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215682 2.421213 2.687097 3.747319 3.731807 39 H 3.705784 3.898966 2.123131 3.542357 4.879644 40 H 5.157656 5.039500 3.415598 5.665197 6.461241 41 H 5.579982 5.722161 3.413909 5.319244 6.970773 42 H 4.941485 2.860346 3.750644 6.231078 5.504983 43 H 4.934606 5.319154 7.125328 5.813644 3.485946 44 H 6.436954 4.441599 4.785246 7.210739 7.007643 45 H 6.334619 6.780233 8.538500 6.894176 4.845171 46 H 4.521985 5.207497 6.144309 4.512513 3.688532 47 H 8.268991 8.651646 10.348439 8.608249 6.854202 48 H 6.997463 7.504600 8.500734 6.866498 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740133 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077301 2.420073 0.000000 21 C 3.401705 4.188867 6.810070 4.132185 4.811300 22 C 6.622010 7.215994 1.368383 7.974848 8.487408 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522077 4.152402 7.324294 5.119997 4.785248 26 C 9.082693 9.060446 2.503789 10.443886 10.427439 27 C 8.062434 7.476683 2.472041 9.353524 8.844227 28 C 10.269842 10.044237 3.769025 11.621622 11.421971 29 C 9.376114 8.636383 3.748344 10.648616 9.991165 30 C 10.406898 9.859900 4.259134 11.720175 11.229657 31 C 11.747959 11.072209 5.686526 13.045303 12.430072 32 H 2.760757 3.816055 4.307098 3.974603 4.780514 33 H 4.116629 4.454890 3.600486 5.440117 5.705875 34 H 2.947707 4.203568 4.619999 4.235616 5.206029 35 H 4.577520 3.790583 4.033220 5.596527 4.954530 36 H 3.410561 2.925408 5.315526 4.185844 3.783060 37 H 4.577638 4.560717 4.306409 5.530253 5.511782 38 H 3.955558 2.861758 4.878229 5.004394 4.169973 39 H 3.341415 1.079707 6.513500 3.859449 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079580 42 H 3.337447 4.694706 7.037922 4.003421 5.209339 43 H 7.533539 8.247665 2.209210 8.877615 9.507129 44 H 5.391188 4.668301 8.064573 5.860726 5.183905 45 H 9.207928 9.454709 2.733980 10.574565 10.798426 46 H 7.297912 6.518250 2.654315 8.542078 7.872321 47 H 11.200143 11.071683 4.642962 12.561962 12.449136 48 H 9.711842 8.716070 4.613208 10.926796 10.033989 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763966 8.793903 0.000000 24 C 7.855560 2.533940 9.729632 0.000000 25 C 2.084465 7.646399 5.213781 8.082003 0.000000 26 C 8.894194 3.025433 11.029769 1.398347 9.194424 27 C 8.061292 3.762842 9.671645 1.398261 7.945316 28 C 9.963834 4.404581 12.121822 2.416876 10.058860 29 C 9.225547 4.943087 10.895411 2.416971 8.927028 30 C 10.118793 5.206623 12.066166 2.792830 9.941419 31 C 11.367636 6.610790 13.329285 4.220241 11.045762 32 H 4.770651 4.224788 4.817997 5.677295 5.910542 33 H 3.242817 3.771060 6.090846 4.616628 3.878310 34 H 2.644687 4.384657 5.191432 5.897534 4.125513 35 H 6.310055 4.835074 5.723789 4.810861 6.487522 36 H 5.977607 5.788433 4.313072 6.336926 6.423139 37 H 6.866263 4.695706 5.916856 5.335829 7.509459 38 H 3.744253 5.583458 5.056320 5.568224 3.225018 39 H 4.676994 7.180483 3.364923 7.309979 4.235167 40 H 4.579953 8.490242 2.155679 9.945885 5.813365 41 H 5.646051 9.351304 2.135780 9.736808 5.299492 42 H 1.077184 6.804318 4.890049 8.198329 3.140979 43 H 7.494805 1.076210 9.760312 2.939979 8.429558 44 H 3.124942 8.495848 5.741659 8.693339 1.076915 45 H 9.011481 2.729679 11.279781 2.155525 9.532009 46 H 7.459854 4.019053 8.763167 2.137852 7.238990 47 H 10.810606 5.065864 13.112113 3.397103 10.964001 48 H 9.577560 5.880651 11.040675 3.397268 9.060394 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683075 4.930801 6.780148 6.161262 6.991089 34 H 6.904075 6.389493 8.132985 7.699860 8.489129 35 H 6.154065 4.566860 7.078232 5.745405 6.907985 36 H 7.641025 6.261819 8.679111 7.487943 8.616833 37 H 6.509837 5.479155 7.585256 6.717515 7.680360 38 H 6.877191 5.237887 7.731416 6.311377 7.489379 39 H 8.691699 6.901278 9.567392 7.968592 9.250517 40 H 11.114510 10.187376 12.340975 11.509888 12.527413 41 H 11.112883 9.373151 12.032939 10.440327 11.731623 42 H 9.171251 8.561784 10.321335 9.782312 10.604328 43 H 2.918824 4.306077 4.251701 5.305727 5.288017 44 H 9.808540 8.415113 10.570419 9.286716 10.334968 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306398 3.327112 0.000000 34 H 9.856675 2.570085 1.773805 0.000000 35 H 8.143560 3.051623 4.220266 4.676699 0.000000 36 H 9.884987 2.508027 4.710710 4.521312 1.771463 37 H 8.978663 2.481899 4.887173 4.824644 1.768657 38 H 8.657689 4.021543 2.529930 3.476780 3.440753 39 H 10.394498 4.259549 4.486743 4.652161 3.443404 40 H 13.879114 4.514129 6.118357 4.702428 6.482707 41 H 12.867563 5.747767 6.554956 6.208621 5.499047 42 H 11.900087 4.686919 3.637231 2.543454 6.701519 43 H 6.622182 5.159572 4.588958 5.145647 5.893025 44 H 11.350315 6.844942 4.764526 5.173377 7.097586 45 H 4.571779 6.839145 5.867995 6.892929 6.635767 46 H 4.588670 5.532926 4.465386 5.913555 3.687798 47 H 2.665194 8.940579 7.656436 8.957683 8.102572 48 H 2.666931 8.006110 6.663978 8.250465 5.947644 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028824 4.587630 2.402014 0.000000 40 H 5.014956 6.205166 5.974236 4.938198 0.000000 41 H 4.424305 6.190700 4.727872 2.497203 4.284116 42 H 6.213492 6.991138 4.555041 5.339303 4.215642 43 H 6.831300 5.669608 6.558446 8.232414 9.326656 44 H 7.099123 8.263963 3.743659 4.595562 6.582409 45 H 7.974334 6.750561 7.385411 9.197522 11.157816 46 H 5.407404 4.835882 4.356388 5.888400 9.426284 47 H 9.672778 8.510432 8.749162 10.620542 13.244718 48 H 7.710280 7.102988 6.418266 7.943943 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129872 0.000000 43 H 10.389997 7.450786 0.000000 44 H 5.499776 4.153195 9.282436 0.000000 45 H 11.556352 9.167843 2.261205 10.224050 0.000000 46 H 8.355383 8.021485 4.768568 7.681396 4.279781 47 H 13.081442 11.122981 4.704110 11.483411 2.451530 48 H 10.377526 10.221778 6.322812 9.308833 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693956726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295627282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2377 707. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000537 -0.000003821 -0.000002185 2 9 0.000000254 -0.000003728 -0.000001384 3 9 0.000000525 -0.000000427 -0.000001601 4 8 0.000000044 0.000001534 0.000000407 5 7 -0.000000661 -0.000002050 0.000002714 6 7 0.000000678 0.000000078 -0.000001464 7 7 -0.000001197 -0.000000386 0.000003770 8 7 -0.000001527 -0.000002663 0.000004511 9 7 -0.000000164 0.000005691 0.000001857 10 6 0.000000097 -0.000000436 -0.000000224 11 6 0.000000426 -0.000000618 -0.000002254 12 6 -0.000000538 -0.000001959 0.000001265 13 6 0.000000296 -0.000000337 -0.000000615 14 6 0.000000941 0.000001007 -0.000003454 15 6 0.000000255 -0.000000848 -0.000001443 16 6 0.000000007 -0.000002181 -0.000000953 17 6 0.000000076 0.000001318 -0.000000560 18 6 0.000000131 -0.000000720 -0.000000867 19 6 0.000000354 -0.000002116 -0.000001560 20 6 0.000000154 0.000001284 -0.000000676 21 6 -0.000000892 -0.000003017 0.000003706 22 6 0.000000248 -0.000002259 -0.000001383 23 6 0.000000292 -0.000000335 -0.000001524 24 6 0.000000168 0.000000724 -0.000000309 25 6 -0.000001235 -0.000000394 0.000005377 26 6 0.000000120 0.000000073 -0.000000274 27 6 0.000000042 0.000002700 0.000000043 28 6 -0.000000042 0.000001338 0.000000361 29 6 0.000000027 0.000003965 0.000000680 30 6 0.000000054 0.000003345 0.000000733 31 6 -0.000000263 0.000004514 0.000001472 32 1 0.000000575 -0.000002065 -0.000002778 33 1 -0.000000536 -0.000001691 0.000001706 34 1 -0.000000366 -0.000003543 0.000000650 35 1 0.000000847 0.000002374 -0.000002812 36 1 0.000000979 0.000001380 -0.000003681 37 1 0.000001268 0.000000754 -0.000004801 38 1 -0.000000468 0.000001506 0.000001875 39 1 0.000000124 0.000002612 0.000000020 40 1 0.000000343 -0.000003495 -0.000001976 41 1 0.000000302 0.000002654 -0.000000573 42 1 -0.000000931 -0.000004687 0.000002806 43 1 0.000000100 -0.000003461 -0.000001414 44 1 -0.000001557 0.000000309 0.000006164 45 1 0.000000110 -0.000001390 -0.000000779 46 1 0.000000114 0.000003166 0.000000023 47 1 -0.000000065 0.000000842 0.000000332 48 1 -0.000000044 0.000005458 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001976 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 0.000000064 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= 5.18D-11 DEPred=-1.13D-11 R=-4.61D+00 Trust test=-4.61D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00150 0.00254 0.00363 0.00414 0.00582 Eigenvalues --- 0.00831 0.00947 0.01099 0.01453 0.01597 Eigenvalues --- 0.01757 0.01852 0.01929 0.02107 0.02119 Eigenvalues --- 0.02180 0.02186 0.02201 0.02222 0.02226 Eigenvalues --- 0.02237 0.02245 0.02255 0.02271 0.02290 Eigenvalues --- 0.02292 0.02318 0.02320 0.02331 0.02416 Eigenvalues --- 0.02527 0.02530 0.02722 0.03128 0.04030 Eigenvalues --- 0.04928 0.05133 0.05535 0.05591 0.05682 Eigenvalues --- 0.05766 0.05885 0.06071 0.06374 0.06815 Eigenvalues --- 0.07911 0.08319 0.08523 0.09340 0.12974 Eigenvalues --- 0.15051 0.15303 0.15708 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16017 0.16071 0.16249 0.16877 0.17258 Eigenvalues --- 0.18032 0.19351 0.20161 0.22029 0.22091 Eigenvalues --- 0.22331 0.23018 0.23260 0.24019 0.24087 Eigenvalues --- 0.24519 0.24869 0.24908 0.25014 0.25078 Eigenvalues --- 0.25212 0.25613 0.25960 0.25987 0.27579 Eigenvalues --- 0.28465 0.28531 0.29666 0.30461 0.32160 Eigenvalues --- 0.32755 0.33591 0.34222 0.34857 0.34975 Eigenvalues --- 0.35003 0.35142 0.35294 0.35311 0.35876 Eigenvalues --- 0.35909 0.35941 0.35979 0.36042 0.36107 Eigenvalues --- 0.36145 0.36195 0.36435 0.36534 0.36597 Eigenvalues --- 0.37122 0.41458 0.42213 0.42921 0.43411 Eigenvalues --- 0.43765 0.44174 0.45053 0.46176 0.46699 Eigenvalues --- 0.47025 0.47294 0.47816 0.48102 0.48423 Eigenvalues --- 0.49054 0.49200 0.49634 0.51234 0.52980 Eigenvalues --- 0.53704 0.54396 0.55822 0.57173 0.60642 Eigenvalues --- 0.63880 0.66329 1.29014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.47041617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50498483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83400 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00547 0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000032 0.000004 NO Predicted change in Energy=-2.165069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591635 2.604993 2 9 0 -3.552939 -0.920441 1.743597 3 9 0 -6.929929 -0.948417 -1.487219 4 8 0 -0.781898 0.294406 -1.226501 5 7 0 -2.161046 1.985833 0.795428 6 7 0 1.557123 -1.052902 0.243436 7 7 0 -1.950195 2.721879 -0.316289 8 7 0 -3.767400 3.465820 0.787352 9 7 0 8.635612 0.817420 -1.739835 10 6 0 -1.499673 -0.194224 -0.122516 11 6 0 -0.867841 -1.558426 0.270542 12 6 0 -1.360713 0.809222 1.041890 13 6 0 -2.968095 -0.399478 -0.485021 14 6 0 -0.773113 -2.485091 -0.938220 15 6 0 0.485777 -1.379700 0.890904 16 6 0 -3.928623 -0.755488 0.453837 17 6 0 -3.409844 -0.237394 -1.795168 18 6 0 2.648439 -0.944558 1.073021 19 6 0 -5.262026 -0.945812 0.152887 20 6 0 -4.739064 -0.419192 -2.150574 21 6 0 -3.254272 2.433120 1.428342 22 6 0 2.387830 -1.199263 2.391991 23 6 0 -5.642920 -0.770313 -1.165492 24 6 0 3.942547 -0.573194 0.491532 25 6 0 -2.938425 3.596715 -0.272035 26 6 0 5.117085 -0.565995 1.250338 27 6 0 4.007933 -0.215498 -0.858620 28 6 0 6.324070 -0.208045 0.682073 29 6 0 5.210734 0.143260 -1.437235 30 6 0 6.377866 0.149762 -0.668837 31 6 0 7.623596 0.518334 -1.260291 32 1 0 -1.528125 -1.995597 1.020868 33 1 0 -0.314379 1.100773 1.115757 34 1 0 -1.681935 0.381175 1.986594 35 1 0 -0.089569 -2.061811 -1.669592 36 1 0 -1.750885 -2.614196 -1.399445 37 1 0 -0.400412 -3.461572 -0.634124 38 1 0 -1.004135 1.236116 -1.314570 39 1 0 -2.679879 0.031746 -2.543822 40 1 0 -5.973354 -1.216746 0.917405 41 1 0 -5.075843 -0.292641 -3.168443 42 1 0 -3.625274 1.984719 2.334774 43 1 0 3.061749 -1.176720 3.230771 44 1 0 -3.056506 4.353968 -1.028586 45 1 0 5.093225 -0.849711 2.293134 46 1 0 3.098800 -0.222854 -1.441280 47 1 0 7.227952 -0.206412 1.273771 48 1 0 5.254351 0.419874 -2.480743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712894 4.673652 0.000000 4 O 4.532015 4.239812 6.277808 0.000000 5 N 4.945826 3.358991 6.046698 2.975092 0.000000 6 N 2.557870 5.327359 8.662340 3.073593 4.833568 7 N 5.861040 4.480895 6.296022 2.843594 1.349866 8 N 7.011085 4.494407 5.887338 4.798614 2.184217 9 N 9.332587 12.795125 15.667420 9.445980 11.151706 10 C 3.792998 2.868042 5.649681 1.404544 2.456152 11 C 2.832064 3.128364 6.341194 2.383592 3.809154 12 C 3.549699 2.879233 6.364107 2.397010 1.444192 13 C 4.968300 2.362241 4.123332 2.410545 2.824994 14 C 3.953189 4.167458 6.369392 2.794420 4.992099 15 C 1.745062 4.153219 7.799626 2.982119 4.282709 16 C 5.203662 1.353452 3.579491 3.718560 3.279612 17 C 6.194917 3.606923 3.604356 2.740857 3.635028 18 C 2.534962 6.237575 9.914635 4.311618 5.638741 19 C 6.511293 2.334948 2.339200 4.848958 4.315493 20 C 7.345604 4.101551 2.349470 4.125809 4.594481 21 C 5.787854 3.381562 5.783229 4.211285 1.340071 22 C 1.711849 5.982548 10.096129 5.037033 5.778072 23 C 7.454655 3.585159 1.338514 4.976634 4.854379 24 C 3.973770 7.607270 11.057441 5.101446 6.625317 25 C 6.977963 4.984486 6.169846 4.057937 2.082963 26 C 4.699757 8.691274 12.360057 6.455464 7.725927 27 C 4.959938 8.027157 10.980397 4.830923 6.755592 28 C 6.070183 9.959400 13.450743 7.374951 8.764881 29 C 6.275320 9.383555 12.189748 5.998241 7.919785 30 C 6.752023 10.275507 13.378085 7.182905 8.855972 31 C 8.175698 11.662261 14.629010 8.408544 10.105382 32 H 2.792024 2.403782 6.047030 3.294182 4.037722 33 H 3.250932 3.868819 7.398659 2.520907 2.072708 34 H 3.180734 2.292141 6.432467 3.337899 2.055079 35 H 4.378747 4.994749 6.932779 2.495478 5.172114 36 H 4.823059 3.999364 5.441049 3.070637 5.113312 37 H 3.908735 4.695671 7.048284 3.821494 5.900650 38 H 5.136587 4.527640 6.317992 0.971577 2.520439 39 H 6.388161 4.477818 4.487767 2.325222 3.903618 40 H 6.927737 2.574646 2.601778 5.816453 4.980471 41 H 8.293882 5.180880 2.587313 4.749077 5.422155 42 H 5.645997 2.965582 5.842231 4.860517 2.124513 43 H 2.444681 6.784649 11.051931 6.066722 6.573449 44 H 7.932863 5.979201 6.582480 4.657580 3.120407 45 H 4.431689 8.663898 12.603850 6.943623 7.931448 46 H 4.881841 7.407814 10.055047 3.920906 6.127572 47 H 6.771003 10.814720 14.443657 8.405943 9.653394 48 H 7.094602 9.859505 12.301056 6.166455 8.256732 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004658 2.252489 0.000000 9 N 7.585280 10.849551 12.931953 0.000000 10 C 3.196131 2.957055 4.400724 10.313251 0.000000 11 C 2.477244 4.453861 5.823881 10.000094 1.553948 12 C 3.552295 2.418760 3.593668 10.376154 1.543390 13 C 4.629817 3.287471 4.147090 11.734624 1.526369 14 C 2.979509 5.374463 6.881620 10.003662 2.537978 15 C 1.293751 4.920795 6.448202 8.841263 2.524755 16 C 5.497830 4.074231 4.237531 12.850923 2.558710 17 C 5.430628 3.615931 4.528913 12.091679 2.539367 18 C 1.375108 6.043210 7.790767 6.845653 4.381683 19 C 6.820590 4.963900 4.700952 14.136326 3.846560 20 C 6.765711 4.583527 4.966776 13.438001 3.828483 21 C 6.058537 2.197211 1.319333 12.410365 3.519476 22 C 2.308199 6.444269 7.888265 7.757176 4.737671 23 C 7.342040 5.152938 5.027524 14.378012 4.311168 24 C 2.445797 6.799596 8.708871 5.379374 5.489849 25 C 6.488034 1.320565 1.351530 11.993216 4.057533 26 C 3.731522 7.950527 9.767495 4.820270 6.767897 27 C 2.814648 6.664953 8.758832 4.822745 5.556620 28 C 4.861067 8.834289 10.739932 3.501492 7.865019 29 C 4.195752 7.693160 9.828280 3.503690 6.846309 30 C 5.051555 8.723341 10.772332 2.586546 7.903949 31 C 6.444538 9.869358 11.943002 1.159134 9.221514 32 H 3.318408 4.921455 5.907280 10.901197 2.133795 33 H 2.983584 2.711943 4.198173 9.398778 2.148315 34 H 3.947996 3.294560 3.911826 10.978540 2.193775 35 H 2.718303 5.308206 7.079387 9.188236 2.805302 36 H 4.009939 5.448545 6.768678 10.944002 2.747711 37 H 3.225483 6.382626 7.832366 10.058931 3.485065 38 H 3.771873 2.024621 4.126172 9.658202 1.926765 39 H 5.186275 3.568075 4.906352 11.371192 2.703085 40 H 7.562352 5.763729 5.177796 14.987349 4.705402 41 H 7.497677 5.195362 5.611271 13.830299 4.698548 42 H 6.360666 3.221403 2.146714 12.972831 3.912064 43 H 3.347148 7.273260 8.611664 7.729907 5.745991 44 H 7.220654 2.096426 2.142850 12.235957 4.891906 45 H 4.092257 8.317158 9.970049 5.620736 7.052045 46 H 2.429819 5.952261 8.106653 5.641594 4.783923 47 H 5.825499 9.764301 11.602571 3.480167 8.838620 48 H 4.822833 7.866993 10.067285 3.484238 7.180194 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514975 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169652 3.064031 1.389536 3.858315 4.479687 17 C 3.531864 3.652841 1.392085 3.569153 4.867824 18 C 3.658556 4.376073 5.854064 4.257388 2.213509 19 C 4.438243 4.369292 2.442852 4.869316 5.811210 20 C 4.705957 4.807711 2.431211 4.633197 6.121449 21 C 4.792493 2.524274 3.430228 5.995461 5.367905 22 C 3.902427 4.461878 6.132111 4.768146 2.429738 23 C 5.048237 5.069987 2.784825 5.167895 6.493154 24 C 4.915216 5.508043 6.981462 5.285545 3.572003 25 C 5.581862 3.462035 4.001975 6.490049 6.151608 26 C 6.145263 6.625446 8.270993 6.570170 4.715964 27 C 5.181856 5.786566 6.988447 5.292993 4.101436 28 C 7.329152 7.760167 9.367128 7.627601 5.958360 29 C 6.539213 7.055032 8.251940 6.554667 5.483143 30 C 7.503373 7.952803 9.363890 7.625714 6.284008 31 C 8.874733 9.279141 10.659612 8.923508 7.692765 32 H 1.090909 2.809889 2.624654 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714707 1.085759 2.893528 4.194755 3.000032 35 H 2.150169 4.148586 3.528805 1.086877 2.711538 36 H 2.164087 4.222811 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728595 38 H 3.215683 2.421217 2.687091 3.747317 3.731815 39 H 3.705776 3.898974 2.123131 3.542341 4.879641 40 H 5.157659 5.039494 3.415598 5.665205 6.461241 41 H 5.579975 5.722167 3.413909 5.319232 6.970769 42 H 4.941494 2.860347 3.750670 6.231092 5.504981 43 H 4.934606 5.319148 7.125324 5.813647 3.485945 44 H 6.436955 4.441600 4.785241 7.210740 7.007649 45 H 6.334624 6.780190 8.538485 6.894203 4.845174 46 H 4.521983 5.207549 6.144334 4.512482 3.688531 47 H 8.268994 8.651615 10.348429 8.608270 6.854204 48 H 6.997462 7.504638 8.500756 6.866477 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188898 6.810064 4.132195 4.811333 22 C 6.622005 7.215991 1.368383 7.974843 8.487404 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707102 1.466546 9.218334 9.076058 25 C 4.522063 4.152417 7.324301 5.119983 4.785260 26 C 9.082684 9.060442 2.503789 10.443878 10.427436 27 C 8.062447 7.476698 2.472041 9.353536 8.844241 28 C 10.269835 10.044236 3.769026 11.621616 11.421971 29 C 9.376127 8.636399 3.748345 10.648627 9.991181 30 C 10.406901 9.859908 4.259135 11.720179 11.229666 31 C 11.747962 11.072218 5.686526 13.045307 12.430081 32 H 2.760758 3.816046 4.307098 3.974601 4.780505 33 H 4.116625 4.454894 3.600486 5.440113 5.705878 34 H 2.947704 4.203573 4.619992 4.235614 5.206034 35 H 4.577528 3.790579 4.033221 5.596534 4.954528 36 H 3.410570 2.925393 5.315528 4.185851 3.783048 37 H 4.577644 4.560705 4.306413 5.530255 5.511770 38 H 3.955551 2.861755 4.878241 5.004385 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337466 4.694744 7.037909 4.003448 5.209382 43 H 7.533532 8.247662 2.209210 8.877608 9.507125 44 H 5.391169 4.668309 8.064585 5.860705 5.183909 45 H 9.207911 9.454699 2.733980 10.574550 10.798417 46 H 7.297934 6.518275 2.654316 8.542099 7.872342 47 H 11.200131 11.071678 4.642962 12.561952 12.449132 48 H 9.711861 8.716094 4.613208 10.926815 10.034011 21 22 23 24 25 21 C 0.000000 22 C 6.779096 0.000000 23 C 4.763989 8.793898 0.000000 24 C 7.855555 2.533940 9.729634 0.000000 25 C 2.084465 7.646399 5.213779 8.082014 0.000000 26 C 8.894155 3.025431 11.029764 1.398348 9.194400 27 C 8.061327 3.762844 9.671657 1.398261 7.945372 28 C 9.963800 4.404579 12.121819 2.416876 10.058843 29 C 9.225580 4.943089 10.895424 2.416971 8.927084 30 C 10.118793 5.206623 12.066172 2.792830 9.941438 31 C 11.367637 6.610790 13.329293 4.220241 11.045784 32 H 4.770655 4.224788 4.817990 5.677296 5.910541 33 H 3.242812 3.771057 6.090846 4.616627 3.878312 34 H 2.644686 4.384646 5.191433 5.897527 4.125514 35 H 6.310066 4.835075 5.723792 4.810863 6.487531 36 H 5.977620 5.788435 4.313070 6.336928 6.423138 37 H 6.866270 4.695711 5.916851 5.335833 7.509462 38 H 3.744263 5.583466 5.056314 5.568238 3.225025 39 H 4.677030 7.180481 3.364922 7.309983 4.235194 40 H 4.579954 8.490236 2.155678 9.945885 5.813344 41 H 5.646089 9.351300 2.135780 9.736812 5.299511 42 H 1.077184 6.804295 4.890088 8.198316 3.140979 43 H 7.494787 1.076210 9.760306 2.939979 8.429556 44 H 3.124942 8.495852 5.741649 8.693355 1.076915 45 H 9.011412 2.729674 11.279770 2.155525 9.531956 46 H 7.459923 4.019057 8.763187 2.137852 7.239083 47 H 10.810552 5.065861 13.112106 3.397103 10.963964 48 H 9.577618 5.880653 11.040695 3.397269 9.060479 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111396 8.060217 7.485266 8.364351 33 H 5.683047 4.930833 6.780125 6.161288 6.991090 34 H 6.904047 6.389511 8.132962 7.699876 8.489125 35 H 6.154080 4.566844 7.078245 5.745393 6.907987 36 H 7.641040 6.261807 8.679124 7.487933 8.616835 37 H 6.509864 5.479132 7.585280 6.717496 7.680364 38 H 6.877186 5.237928 7.731415 6.311416 7.489397 39 H 8.691696 6.901294 9.567393 7.968610 9.250526 40 H 11.114502 10.187387 12.340969 11.509899 12.527416 41 H 11.112881 9.373165 12.032941 10.440343 11.731633 42 H 9.171204 8.561809 10.321293 9.782335 10.604318 43 H 2.918819 4.306081 4.251698 5.305730 5.288018 44 H 9.808522 8.415177 10.570408 9.286781 10.334995 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306400 3.327114 0.000000 34 H 9.856672 2.570084 1.773806 0.000000 35 H 8.143561 3.051623 4.220266 4.676698 0.000000 36 H 9.884989 2.508027 4.710709 4.521312 1.771463 37 H 8.978666 2.481898 4.887174 4.824642 1.768657 38 H 8.657707 4.021543 2.529935 3.476783 3.440754 39 H 10.394509 4.259538 4.486750 4.652167 3.443394 40 H 13.879118 4.514130 6.118352 4.702425 6.482716 41 H 12.867575 5.747755 6.554961 6.208627 5.499041 42 H 11.900078 4.686928 3.637223 2.543452 6.701534 43 H 6.622182 5.159572 4.588955 5.145635 5.893026 44 H 11.350345 6.844938 4.764529 5.173377 7.097592 45 H 4.571778 6.839152 5.867946 6.892883 6.635792 46 H 4.588670 5.532923 4.465447 5.913594 3.687762 47 H 2.665194 8.940583 7.656400 8.957648 8.102592 48 H 2.666931 8.006108 6.664022 8.250494 5.947622 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922976 4.784951 0.000000 39 H 3.028801 4.587612 2.402017 0.000000 40 H 5.014967 6.205173 5.974227 4.938198 0.000000 41 H 4.424287 6.190683 4.727869 2.497203 4.284116 42 H 6.213512 6.991150 4.555052 5.339342 4.215660 43 H 6.831302 5.669614 6.558454 8.232412 9.326648 44 H 7.099119 8.263964 3.743663 4.595584 6.582381 45 H 7.974358 6.750607 7.385391 9.197513 11.157801 46 H 5.407376 4.835833 4.356458 5.888425 9.426304 47 H 9.672798 8.510467 8.749151 10.620539 13.244706 48 H 7.710260 7.102954 6.418322 7.943968 11.844294 41 42 43 44 45 41 H 0.000000 42 H 6.129920 0.000000 43 H 10.389993 7.450758 0.000000 44 H 5.499790 4.153195 9.282439 0.000000 45 H 11.556345 9.167767 2.261193 10.224001 0.000000 46 H 8.355403 8.021542 4.768574 7.681498 4.279781 47 H 13.081440 11.122918 4.704104 11.483378 2.451529 48 H 10.377549 10.221824 6.322817 9.308931 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689277693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3290948428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2260 1717. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000220 -0.000003059 -0.000002024 2 9 0.000000081 -0.000003864 -0.000001379 3 9 0.000000306 -0.000000412 -0.000001705 4 8 -0.000000124 0.000001456 0.000000573 5 7 -0.000000959 -0.000001867 0.000002871 6 7 0.000000166 0.000000429 -0.000001112 7 7 -0.000000715 -0.000000095 0.000003999 8 7 -0.000001089 -0.000002285 0.000005123 9 7 -0.000000271 0.000005613 0.000001908 10 6 -0.000000027 -0.000000391 -0.000000116 11 6 0.000000591 -0.000000810 -0.000002108 12 6 -0.000000274 -0.000001974 0.000001240 13 6 0.000000056 -0.000000436 -0.000000683 14 6 0.000000908 0.000001086 -0.000003427 15 6 0.000000476 -0.000001367 -0.000001926 16 6 0.000000265 -0.000002044 -0.000001344 17 6 0.000000256 0.000001321 -0.000000276 18 6 0.000000265 -0.000000440 -0.000001083 19 6 0.000000249 -0.000002164 -0.000001550 20 6 0.000000263 0.000001348 -0.000000799 21 6 -0.000001169 -0.000003373 0.000003183 22 6 0.000000268 -0.000002826 -0.000001426 23 6 0.000000416 -0.000000440 -0.000001137 24 6 0.000000099 0.000000750 -0.000000487 25 6 -0.000001621 -0.000001089 0.000004941 26 6 0.000000099 0.000000107 -0.000000344 27 6 0.000000113 0.000002697 0.000000148 28 6 -0.000000000 0.000001346 0.000000169 29 6 0.000000024 0.000003965 0.000000765 30 6 -0.000000083 0.000003257 0.000000817 31 6 -0.000000085 0.000004652 0.000001374 32 1 0.000000657 -0.000001993 -0.000002798 33 1 -0.000000494 -0.000001716 0.000001703 34 1 -0.000000253 -0.000003375 0.000000519 35 1 0.000000813 0.000002350 -0.000002799 36 1 0.000001019 0.000001337 -0.000003715 37 1 0.000001275 0.000000756 -0.000004831 38 1 -0.000000386 0.000001508 0.000001835 39 1 0.000000134 0.000002683 0.000000012 40 1 0.000000363 -0.000003506 -0.000001984 41 1 0.000000254 0.000002677 -0.000000617 42 1 -0.000000947 -0.000004684 0.000002746 43 1 0.000000232 -0.000003531 -0.000001292 44 1 -0.000001552 0.000000358 0.000006195 45 1 0.000000116 -0.000001454 -0.000000672 46 1 0.000000142 0.000003214 0.000000058 47 1 -0.000000046 0.000000811 0.000000340 48 1 -0.000000031 0.000005473 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001976 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 0.000000062 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= -4.73D-11 DEPred=-2.17D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00186 0.00260 0.00330 0.00374 0.00581 Eigenvalues --- 0.00842 0.00928 0.01120 0.01453 0.01590 Eigenvalues --- 0.01745 0.01851 0.01929 0.02107 0.02119 Eigenvalues --- 0.02180 0.02187 0.02202 0.02220 0.02226 Eigenvalues --- 0.02237 0.02245 0.02255 0.02271 0.02289 Eigenvalues --- 0.02291 0.02317 0.02320 0.02331 0.02416 Eigenvalues --- 0.02528 0.02601 0.02813 0.03172 0.04014 Eigenvalues --- 0.04926 0.05161 0.05548 0.05598 0.05682 Eigenvalues --- 0.05764 0.05887 0.06071 0.06385 0.06818 Eigenvalues --- 0.07868 0.08316 0.08547 0.09329 0.12966 Eigenvalues --- 0.14995 0.15287 0.15686 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16019 0.16072 0.16256 0.16857 0.17262 Eigenvalues --- 0.18019 0.19392 0.20231 0.21983 0.22086 Eigenvalues --- 0.22330 0.23006 0.23225 0.24002 0.24107 Eigenvalues --- 0.24515 0.24867 0.24906 0.25002 0.25086 Eigenvalues --- 0.25204 0.25608 0.25953 0.25983 0.27623 Eigenvalues --- 0.28486 0.28546 0.29668 0.30487 0.32177 Eigenvalues --- 0.32764 0.33639 0.34220 0.34825 0.34975 Eigenvalues --- 0.34999 0.35125 0.35295 0.35312 0.35888 Eigenvalues --- 0.35916 0.35948 0.35978 0.36042 0.36110 Eigenvalues --- 0.36142 0.36198 0.36443 0.36541 0.36611 Eigenvalues --- 0.37269 0.41434 0.42213 0.42921 0.43313 Eigenvalues --- 0.43752 0.44288 0.45024 0.46163 0.46680 Eigenvalues --- 0.47001 0.47291 0.47804 0.48100 0.48420 Eigenvalues --- 0.49030 0.49223 0.49650 0.51274 0.52985 Eigenvalues --- 0.53699 0.54386 0.55848 0.57124 0.60659 Eigenvalues --- 0.63782 0.66287 1.29053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.95608831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86076288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88791 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 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D47 1.26301 0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00001 -0.00001 -3.03353 D49 0.11022 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19111 -0.00000 0.00000 -0.00001 -0.00001 1.19110 D51 -1.94834 -0.00000 0.00000 -0.00001 -0.00001 -1.94835 D52 -0.92964 -0.00000 0.00000 -0.00001 -0.00001 -0.92965 D53 2.21410 -0.00000 0.00000 -0.00001 -0.00001 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02123 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 0.00000 0.00000 1.85419 D64 -1.27730 0.00000 0.00000 0.00000 0.00000 -1.27729 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0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01255 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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=-2.236453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591623 2.605005 2 9 0 -3.552939 -0.920456 1.743601 3 9 0 -6.929929 -0.948418 -1.487216 4 8 0 -0.781898 0.294396 -1.226498 5 7 0 -2.161041 1.985837 0.795417 6 7 0 1.557121 -1.052897 0.243446 7 7 0 -1.950173 2.721884 -0.316297 8 7 0 -3.767403 3.465816 0.787309 9 7 0 8.635604 0.817427 -1.739843 10 6 0 -1.499673 -0.194228 -0.122511 11 6 0 -0.867841 -1.558427 0.270554 12 6 0 -1.360712 0.809225 1.041889 13 6 0 -2.968095 -0.399482 -0.485016 14 6 0 -0.773112 -2.485097 -0.938204 15 6 0 0.485777 -1.379696 0.890914 16 6 0 -3.928623 -0.755498 0.453840 17 6 0 -3.409845 -0.237390 -1.795162 18 6 0 2.648439 -0.944555 1.073028 19 6 0 -5.262026 -0.945821 0.152890 20 6 0 -4.739065 -0.419187 -2.150568 21 6 0 -3.254284 2.433116 1.428307 22 6 0 2.387833 -1.199260 2.391998 23 6 0 -5.642921 -0.770315 -1.165488 24 6 0 3.942546 -0.573192 0.491536 25 6 0 -2.938410 3.596711 -0.272063 26 6 0 5.117093 -0.566040 1.250326 27 6 0 4.007919 -0.215447 -0.858604 28 6 0 6.324078 -0.208089 0.682058 29 6 0 5.210718 0.143313 -1.437222 30 6 0 6.377861 0.149768 -0.668839 31 6 0 7.623589 0.518341 -1.260297 32 1 0 -1.528125 -1.995596 1.020882 33 1 0 -0.314378 1.100775 1.115755 34 1 0 -1.681936 0.381186 1.986595 35 1 0 -0.089570 -2.061819 -1.669579 36 1 0 -1.750885 -2.614207 -1.399428 37 1 0 -0.400408 -3.461576 -0.634105 38 1 0 -1.004122 1.236109 -1.314566 39 1 0 -2.679880 0.031755 -2.543814 40 1 0 -5.973353 -1.216761 0.917407 41 1 0 -5.075845 -0.292630 -3.168435 42 1 0 -3.625301 1.984712 2.334733 43 1 0 3.061754 -1.176717 3.230777 44 1 0 -3.056480 4.353965 -1.028616 45 1 0 5.093243 -0.849799 2.293111 46 1 0 3.098779 -0.222767 -1.441252 47 1 0 7.227967 -0.206495 1.273743 48 1 0 5.254326 0.419965 -2.480720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532014 4.239814 6.277806 0.000000 5 N 4.945826 3.359013 6.046698 2.975088 0.000000 6 N 2.557870 5.327355 8.662339 3.073588 4.833560 7 N 5.861033 4.480923 6.296042 2.843594 1.349866 8 N 7.011089 4.494426 5.887317 4.798600 2.184217 9 N 9.332587 12.795123 15.667414 9.445974 11.151693 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549699 2.879245 6.364107 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167447 6.369395 2.794418 4.992098 15 C 1.745063 4.153216 7.799628 2.982117 4.282707 16 C 5.203663 1.353452 3.579491 3.718560 3.279624 17 C 6.194920 3.606923 3.604356 2.740854 3.635017 18 C 2.534962 6.237575 9.914636 4.311616 5.638738 19 C 6.511295 2.334948 2.339200 4.848958 4.315503 20 C 7.345608 4.101550 2.349470 4.125806 4.594472 21 C 5.787861 3.381574 5.783201 4.211272 1.340071 22 C 1.711849 5.982551 10.096133 5.037035 5.778076 23 C 7.454658 3.585158 1.338515 4.976633 4.854380 24 C 3.973770 7.607270 11.057440 5.101443 6.625311 25 C 6.977961 4.984510 6.169848 4.057927 2.082963 26 C 4.699759 8.691282 12.360061 6.455471 7.725947 27 C 4.959936 8.027146 10.980388 4.830904 6.755554 28 C 6.070185 9.959407 13.450745 7.374955 8.764896 29 C 6.275319 9.383545 12.189738 5.998223 7.919748 30 C 6.752023 10.275506 13.378080 7.182899 8.855961 31 C 8.175698 11.662260 14.629004 8.408538 10.105369 32 H 2.792024 2.403772 6.047035 3.294182 4.037725 33 H 3.250929 3.868829 7.398660 2.520907 2.072707 34 H 3.180736 2.292154 6.432468 3.337899 2.055079 35 H 4.378749 4.994740 6.932779 2.495473 5.172109 36 H 4.823060 3.999352 5.441053 3.070637 5.113313 37 H 3.908737 4.695660 7.048291 3.821491 5.900650 38 H 5.136578 4.527651 6.318003 0.971577 2.520433 39 H 6.388165 4.477819 4.487767 2.325218 3.903600 40 H 6.927738 2.574645 2.601779 5.816453 4.980485 41 H 8.293887 5.180879 2.587313 4.749074 5.422142 42 H 5.646009 2.965581 5.842184 4.860501 2.124512 43 H 2.444681 6.784653 11.051937 6.066724 6.573455 44 H 7.932859 5.979228 6.582491 4.657572 3.120406 45 H 4.431692 8.663915 12.603859 6.943638 7.931491 46 H 4.881838 7.407793 10.055032 3.920871 6.127505 47 H 6.771006 10.814733 14.443662 8.405953 9.653424 48 H 7.094600 9.859489 12.301040 6.166428 8.256676 6 7 8 9 10 6 N 0.000000 7 N 5.182990 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585279 10.849521 12.931939 0.000000 10 C 3.196127 2.957061 4.400714 10.313246 0.000000 11 C 2.477243 4.453864 5.823875 10.000092 1.553948 12 C 3.552289 2.418759 3.593667 10.376147 1.543390 13 C 4.629815 3.287485 4.147075 11.734619 1.526369 14 C 2.979510 5.374467 6.881609 10.003660 2.537978 15 C 1.293751 4.920789 6.448198 8.841262 2.524753 16 C 5.497826 4.074255 4.237532 12.850919 2.558710 17 C 5.430628 3.615935 4.528879 12.091672 2.539366 18 C 1.375108 6.043197 7.790766 6.845653 4.381683 19 C 6.820588 4.963926 4.700949 14.136321 3.846561 20 C 6.765711 4.583535 4.966739 13.437994 3.828483 21 C 6.058531 2.197211 1.319332 12.410361 3.519464 22 C 2.308199 6.444263 7.888275 7.757176 4.737673 23 C 7.342039 5.152956 5.027503 14.378006 4.311169 24 C 2.445796 6.799577 8.708868 5.379374 5.489847 25 C 6.488020 1.320565 1.351530 11.993189 4.057529 26 C 3.731520 7.950535 9.767524 4.820270 6.767904 27 C 2.814649 6.664899 8.758788 4.822746 5.556605 28 C 4.861065 8.834290 10.739955 3.501491 7.865024 29 C 4.195752 7.693105 9.828237 3.503691 6.846295 30 C 5.051554 8.723314 10.772322 2.586546 7.903945 31 C 6.444538 9.869329 11.942990 1.159134 9.221509 32 H 3.318407 4.921461 5.907278 10.901196 2.133795 33 H 2.983577 2.711935 4.198175 9.398771 2.148315 34 H 3.947994 3.294560 3.911828 10.978537 2.193775 35 H 2.718304 5.308203 7.079371 9.188234 2.805300 36 H 4.009940 5.448555 6.768666 10.944000 2.747712 37 H 3.225484 6.382629 7.832358 10.058928 3.485065 38 H 3.771858 2.024618 4.126160 9.658181 1.926767 39 H 5.186277 3.568067 4.906309 11.371184 2.703085 40 H 7.562348 5.763759 5.177804 14.987345 4.705402 41 H 7.497678 5.195364 5.611225 13.830290 4.698547 42 H 6.360664 3.221403 2.146714 12.972838 3.912048 43 H 3.347148 7.273255 8.611680 7.729908 5.745994 44 H 7.220637 2.096426 2.142850 12.235921 4.891904 45 H 4.092253 8.317189 9.970106 5.620736 7.052060 46 H 2.429821 5.952177 8.106576 5.641595 4.783895 47 H 5.825496 9.764317 11.602614 3.480166 8.838630 48 H 4.822834 7.866916 10.067215 3.484238 7.180173 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888264 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169649 3.064037 1.389536 3.858309 4.479686 17 C 3.531870 3.652836 1.392085 3.569163 4.867827 18 C 3.658556 4.376072 5.854064 4.257386 2.213509 19 C 4.438242 4.369297 2.442853 4.869313 5.811210 20 C 4.705962 4.807707 2.431211 4.633206 6.121451 21 C 4.792486 2.524274 3.430207 5.995449 5.367903 22 C 3.902427 4.461883 6.132113 4.768143 2.429738 23 C 5.048240 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508040 6.981460 5.285543 3.572003 25 C 5.581858 3.462034 4.001973 6.490042 6.151602 26 C 6.145260 6.625463 8.270999 6.570157 4.715963 27 C 5.181856 5.786538 6.988434 5.293005 4.101436 28 C 7.329150 7.760180 9.367132 7.627589 5.958359 29 C 6.539213 7.055007 8.251928 6.554676 5.483142 30 C 7.503371 7.952797 9.363886 7.625712 6.284007 31 C 8.874731 9.279134 10.659607 8.923506 7.692764 32 H 1.090909 2.809891 2.624656 2.155847 2.109982 33 H 2.844652 1.088702 3.443175 4.157843 2.616016 34 H 2.714710 1.085759 2.893529 4.194758 3.000034 35 H 2.150168 4.148584 3.528804 1.086877 2.711538 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687311 3.998958 1.088529 2.728595 38 H 3.215682 2.421211 2.687099 3.747317 3.731806 39 H 3.705784 3.898965 2.123131 3.542357 4.879645 40 H 5.157655 5.039501 3.415598 5.665199 6.461239 41 H 5.579982 5.722161 3.413908 5.319244 6.970773 42 H 4.941483 2.860346 3.750638 6.231075 5.504981 43 H 4.934606 5.319154 7.125327 5.813644 3.485945 44 H 6.436953 4.441598 4.785245 7.210736 7.007642 45 H 6.334620 6.780225 8.538498 6.894180 4.845172 46 H 4.521984 5.207500 6.144312 4.512508 3.688531 47 H 8.268991 8.651639 10.348438 8.608252 6.854202 48 H 6.997462 7.504600 8.500737 6.866494 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740134 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748247 1.387872 8.077302 2.420073 0.000000 21 C 3.401702 4.188861 6.810068 4.132182 4.811294 22 C 6.622008 7.215994 1.368383 7.974846 8.487408 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873370 7.707101 1.466545 9.218333 9.076057 25 C 4.522077 4.152399 7.324292 5.119998 4.785245 26 C 9.082691 9.060447 2.503789 10.443884 10.427440 27 C 8.062435 7.476687 2.472041 9.353526 8.844230 28 C 10.269839 10.044239 3.769026 11.621620 11.421973 29 C 9.376115 8.636387 3.748344 10.648617 9.991169 30 C 10.406898 9.859903 4.259135 11.720175 11.229660 31 C 11.747958 11.072212 5.686526 13.045303 12.430075 32 H 2.760755 3.816053 4.307098 3.974601 4.780512 33 H 4.116630 4.454890 3.600484 5.440118 5.705875 34 H 2.947709 4.203570 4.619994 4.235619 5.206031 35 H 4.577522 3.790585 4.033221 5.596529 4.954533 36 H 3.410564 2.925408 5.315527 4.185847 3.783061 37 H 4.577640 4.560717 4.306410 5.530254 5.511782 38 H 3.955561 2.861761 4.878228 5.004397 4.169977 39 H 3.341415 1.079707 6.513503 3.859449 2.144349 40 H 2.146760 3.858597 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836266 3.390063 1.079579 42 H 3.337441 4.694698 7.037921 4.003414 5.209330 43 H 7.533536 8.247666 2.209210 8.877612 9.507129 44 H 5.391188 4.668298 8.064572 5.860727 5.183902 45 H 9.207925 9.454710 2.733980 10.574562 10.798426 46 H 7.297914 6.518255 2.654315 8.542081 7.872325 47 H 11.200140 11.071684 4.642962 12.561960 12.449137 48 H 9.711843 8.716075 4.613208 10.926798 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763961 8.793901 0.000000 24 C 7.855558 2.533940 9.729633 0.000000 25 C 2.084464 7.646400 5.213780 8.082000 0.000000 26 C 8.894188 3.025433 11.029768 1.398347 9.194417 27 C 8.061293 3.762842 9.671647 1.398261 7.945318 28 C 9.963828 4.404581 12.121822 2.416876 10.058853 29 C 9.225548 4.943088 10.895413 2.416971 8.927029 30 C 10.118791 5.206623 12.066167 2.792830 9.941416 31 C 11.367633 6.610791 13.329287 4.220242 11.045759 32 H 4.770651 4.224788 4.817994 5.677295 5.910542 33 H 3.242818 3.771061 6.090846 4.616624 3.878309 34 H 2.644689 4.384653 5.191433 5.897528 4.125514 35 H 6.310052 4.835074 5.723792 4.810861 6.487519 36 H 5.977605 5.788434 4.313074 6.336926 6.423135 37 H 6.866262 4.695706 5.916857 5.335830 7.509457 38 H 3.744250 5.583457 5.056324 5.568222 3.225015 39 H 4.676989 7.180484 3.364923 7.309982 4.235163 40 H 4.579951 8.490239 2.155678 9.945883 5.813366 41 H 5.646044 9.351304 2.135780 9.736811 5.299488 42 H 1.077185 6.804318 4.890041 8.198327 3.140979 43 H 7.494807 1.076210 9.760311 2.939980 8.429559 44 H 3.124941 8.495849 5.741659 8.693336 1.076914 45 H 9.011472 2.729679 11.279780 2.155525 9.532000 46 H 7.459859 4.019053 8.763171 2.137852 7.238996 47 H 10.810598 5.065864 13.112112 3.397103 10.963992 48 H 9.577563 5.880651 11.040678 3.397268 9.060397 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111397 8.060215 7.485266 8.364350 33 H 5.683068 4.930800 6.780141 6.161259 6.991084 34 H 6.904067 6.389490 8.132977 7.699857 8.489123 35 H 6.154067 4.566857 7.078233 5.745403 6.907985 36 H 7.641028 6.261817 8.679113 7.487941 8.616833 37 H 6.509841 5.479151 7.585260 6.717512 7.680360 38 H 6.877186 5.237888 7.731412 6.311378 7.489377 39 H 8.691701 6.901283 9.567394 7.968597 9.250521 40 H 11.114507 10.187376 12.340973 11.509888 12.527412 41 H 11.112885 9.373156 12.032942 10.440332 11.731627 42 H 9.171245 8.561785 10.321330 9.782313 10.604325 43 H 2.918824 4.306078 4.251701 5.305728 5.288018 44 H 9.808533 8.415115 10.570412 9.286717 10.334965 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306393 3.327115 0.000000 34 H 9.856669 2.570088 1.773806 0.000000 35 H 8.143559 3.051623 4.220263 4.676699 0.000000 36 H 9.884987 2.508027 4.710709 4.521315 1.771463 37 H 8.978663 2.481899 4.887173 4.824646 1.768657 38 H 8.657686 4.021543 2.529925 3.476779 3.440751 39 H 10.394502 4.259548 4.486742 4.652162 3.443406 40 H 13.879114 4.514127 6.118358 4.702431 6.482709 41 H 12.867568 5.747764 6.554955 6.208622 5.499049 42 H 11.900085 4.686918 3.637233 2.543455 6.701516 43 H 6.622183 5.159572 4.588960 5.145643 5.893024 44 H 11.350311 6.844942 4.764524 5.173378 7.097582 45 H 4.571779 6.839147 5.867987 6.892919 6.635771 46 H 4.588670 5.532925 4.465388 5.913555 3.687792 47 H 2.665194 8.940580 7.656428 8.957673 8.102575 48 H 2.666931 8.006109 6.663978 8.250463 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028822 4.587629 2.402017 0.000000 40 H 5.014959 6.205167 5.974239 4.938198 0.000000 41 H 4.424305 6.190700 4.727875 2.497203 4.284116 42 H 6.213489 6.991136 4.555038 5.339296 4.215636 43 H 6.831300 5.669608 6.558446 8.232416 9.326652 44 H 7.099119 8.263960 3.743657 4.595558 6.582411 45 H 7.974338 6.750569 7.385405 9.197523 11.157812 46 H 5.407399 4.835874 4.356393 5.888406 9.426286 47 H 9.672781 8.510437 8.749157 10.620544 13.244715 48 H 7.710276 7.102983 6.418269 7.943948 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129863 0.000000 43 H 10.389998 7.450787 0.000000 44 H 5.499773 4.153195 9.282438 0.000000 45 H 11.556353 9.167835 2.261204 10.224041 0.000000 46 H 8.355389 8.021488 4.768569 7.681403 4.279781 47 H 13.081444 11.122973 4.704110 11.483401 2.451530 48 H 10.377532 10.221780 6.322813 9.308837 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695300097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296970604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000399 -0.000003915 -0.000002381 2 9 0.000000252 -0.000003697 -0.000001502 3 9 0.000000412 -0.000000434 -0.000001601 4 8 0.000000186 0.000001567 0.000000354 5 7 -0.000000958 -0.000001903 0.000002694 6 7 0.000000444 -0.000000018 -0.000001381 7 7 -0.000001253 -0.000000427 0.000003737 8 7 -0.000001659 -0.000002880 0.000004566 9 7 -0.000000262 0.000005669 0.000001897 10 6 0.000000039 -0.000000498 -0.000000256 11 6 0.000000447 -0.000000510 -0.000002112 12 6 -0.000000454 -0.000001999 0.000001349 13 6 0.000000195 -0.000000296 -0.000000864 14 6 0.000000963 0.000000966 -0.000003501 15 6 0.000000391 -0.000000781 -0.000001422 16 6 0.000000184 -0.000002190 -0.000000724 17 6 0.000000154 0.000001278 -0.000000455 18 6 0.000000026 -0.000000764 -0.000001155 19 6 0.000000386 -0.000002144 -0.000001382 20 6 0.000000225 0.000001297 -0.000000688 21 6 -0.000000724 -0.000003211 0.000003925 22 6 0.000000269 -0.000002205 -0.000001155 23 6 0.000000307 -0.000000297 -0.000001809 24 6 0.000000310 0.000000747 -0.000000293 25 6 -0.000001003 -0.000000188 0.000005325 26 6 0.000000193 0.000000084 -0.000000239 27 6 0.000000055 0.000002750 -0.000000137 28 6 -0.000000117 0.000001301 0.000000516 29 6 -0.000000035 0.000003927 0.000000678 30 6 -0.000000033 0.000003353 0.000000654 31 6 -0.000000108 0.000004542 0.000001407 32 1 0.000000614 -0.000002062 -0.000002800 33 1 -0.000000521 -0.000001719 0.000001752 34 1 -0.000000418 -0.000003536 0.000000582 35 1 0.000000810 0.000002336 -0.000002785 36 1 0.000001033 0.000001389 -0.000003645 37 1 0.000001242 0.000000797 -0.000004812 38 1 -0.000000540 0.000001450 0.000001867 39 1 0.000000057 0.000002634 0.000000096 40 1 0.000000294 -0.000003517 -0.000001935 41 1 0.000000281 0.000002664 -0.000000559 42 1 -0.000000919 -0.000004569 0.000002688 43 1 0.000000199 -0.000003422 -0.000001302 44 1 -0.000001566 0.000000342 0.000006113 45 1 0.000000111 -0.000001365 -0.000000767 46 1 0.000000162 0.000003148 0.000000040 47 1 -0.000000025 0.000000861 0.000000363 48 1 -0.000000044 0.000005445 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006113 RMS 0.000001978 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 0.000000095 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= 6.78D-11 DEPred=-2.24D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00141 0.00286 0.00356 0.00374 0.00588 Eigenvalues --- 0.00834 0.00946 0.01088 0.01449 0.01597 Eigenvalues --- 0.01780 0.01851 0.01932 0.02107 0.02119 Eigenvalues --- 0.02179 0.02186 0.02200 0.02223 0.02226 Eigenvalues --- 0.02238 0.02247 0.02255 0.02271 0.02289 Eigenvalues --- 0.02295 0.02317 0.02321 0.02332 0.02416 Eigenvalues --- 0.02528 0.02618 0.02907 0.03120 0.04040 Eigenvalues --- 0.04927 0.05141 0.05520 0.05592 0.05680 Eigenvalues --- 0.05767 0.05884 0.06071 0.06377 0.06823 Eigenvalues --- 0.07864 0.08341 0.08528 0.09343 0.12982 Eigenvalues --- 0.15130 0.15275 0.15710 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16018 0.16070 0.16255 0.16886 0.17270 Eigenvalues --- 0.18024 0.19377 0.20236 0.22059 0.22114 Eigenvalues --- 0.22323 0.23043 0.23296 0.24051 0.24099 Eigenvalues --- 0.24548 0.24883 0.24912 0.25017 0.25086 Eigenvalues --- 0.25226 0.25590 0.25959 0.26073 0.27616 Eigenvalues --- 0.28512 0.28545 0.29668 0.30546 0.32172 Eigenvalues --- 0.32749 0.33638 0.34225 0.34875 0.34974 Eigenvalues --- 0.35010 0.35151 0.35305 0.35309 0.35883 Eigenvalues --- 0.35918 0.35946 0.35981 0.36043 0.36122 Eigenvalues --- 0.36167 0.36193 0.36438 0.36544 0.36604 Eigenvalues --- 0.37172 0.41439 0.42199 0.42922 0.43371 Eigenvalues --- 0.43897 0.44191 0.45112 0.46167 0.46752 Eigenvalues --- 0.46994 0.47291 0.47833 0.48126 0.48420 Eigenvalues --- 0.49060 0.49265 0.49639 0.51234 0.52971 Eigenvalues --- 0.53697 0.54333 0.55796 0.57145 0.60575 Eigenvalues --- 0.63859 0.66280 1.29031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.79947213D-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: 0.31955 0.68045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 -0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 -0.00000 0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 0.00000 2.64067 R50 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1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21519 -0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 0.00000 2.24988 A60 2.06792 -0.00000 -0.00000 0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 -0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 -0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 -0.00000 0.00000 -0.00000 2.00546 A67 2.12274 0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 0.00000 2.09855 A71 2.07623 0.00000 -0.00000 0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 -0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 -0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 A85 3.14169 -0.00000 -0.00000 0.00000 -0.00000 3.14169 D1 0.00543 0.00000 0.00001 -0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 -0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 -0.00001 0.00000 -0.00000 -0.00509 D4 3.13504 -0.00000 -0.00000 0.00000 0.00000 3.13504 D5 -2.87137 0.00000 -0.00001 0.00000 -0.00001 -2.87138 D6 -0.79458 -0.00000 -0.00001 0.00000 -0.00001 -0.79459 D7 1.32972 -0.00000 -0.00001 -0.00000 -0.00001 1.32971 D8 3.02545 0.00000 0.00001 0.00000 0.00001 3.02545 D9 0.01570 0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01601 0.00000 0.00001 -0.00000 0.00001 -1.01600 D11 1.05722 0.00000 0.00001 -0.00000 0.00001 1.05723 D12 3.12677 0.00000 0.00001 -0.00000 0.00001 3.12678 D13 1.96302 0.00000 0.00002 0.00000 0.00002 1.96304 D14 -2.24694 0.00000 0.00002 0.00000 0.00002 -2.24692 D15 -0.17739 0.00000 0.00002 0.00000 0.00002 -0.17737 D16 -0.02224 0.00000 0.00000 -0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01437 0.00000 -0.00000 -0.00000 -0.00001 -3.01438 D19 0.13162 -0.00000 -0.00001 -0.00000 -0.00001 0.13161 D20 -0.00413 -0.00000 -0.00001 0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 -0.00000 0.00000 -0.00000 3.12803 D22 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D23 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00460 -0.00000 -0.00000 0.00000 -0.00000 -0.00460 D25 3.13135 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0.00000 0.00000 -0.00000 0.00000 0.00281 D80 -3.13549 0.00000 0.00000 -0.00000 0.00000 -3.13549 D81 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 0.00000 -0.00651 D85 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00403 D86 -3.13595 0.00000 -0.00000 0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D88 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D89 -3.03547 -0.00000 -0.00003 0.00000 -0.00003 -3.03550 D90 0.10637 -0.00000 -0.00003 0.00000 -0.00003 0.10634 D91 0.11192 -0.00000 -0.00003 0.00000 -0.00003 0.11189 D92 -3.02943 -0.00000 -0.00003 0.00000 -0.00003 -3.02946 D93 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13761 0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 -0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 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 0.000022 0.000004 NO Predicted change in Energy=-3.307362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591615 2.605001 2 9 0 -3.552942 -0.920459 1.743595 3 9 0 -6.929926 -0.948420 -1.487228 4 8 0 -0.781897 0.294408 -1.226494 5 7 0 -2.161052 1.985833 0.795429 6 7 0 1.557123 -1.052897 0.243441 7 7 0 -1.950193 2.721883 -0.316285 8 7 0 -3.767410 3.465817 0.787341 9 7 0 8.635613 0.817405 -1.739846 10 6 0 -1.499674 -0.194224 -0.122510 11 6 0 -0.867839 -1.558424 0.270550 12 6 0 -1.360719 0.809223 1.041895 13 6 0 -2.968095 -0.399480 -0.485019 14 6 0 -0.773110 -2.485090 -0.938211 15 6 0 0.485779 -1.379693 0.890910 16 6 0 -3.928624 -0.755499 0.453834 17 6 0 -3.409842 -0.237387 -1.795166 18 6 0 2.648441 -0.944551 1.073024 19 6 0 -5.262026 -0.945823 0.152881 20 6 0 -4.739061 -0.419185 -2.150576 21 6 0 -3.254286 2.433115 1.428333 22 6 0 2.387832 -1.199250 2.391995 23 6 0 -5.642918 -0.770315 -1.165498 24 6 0 3.942549 -0.573192 0.491532 25 6 0 -2.938426 3.596714 -0.272039 26 6 0 5.117090 -0.566007 1.250333 27 6 0 4.007931 -0.215486 -0.858618 28 6 0 6.324076 -0.208062 0.682065 29 6 0 5.210732 0.143268 -1.437236 30 6 0 6.377867 0.149756 -0.668843 31 6 0 7.623597 0.518323 -1.260300 32 1 0 -1.528122 -1.995595 1.020876 33 1 0 -0.314386 1.100775 1.115766 34 1 0 -1.681944 0.381177 1.986598 35 1 0 -0.089569 -2.061809 -1.669585 36 1 0 -1.750883 -2.614199 -1.399434 37 1 0 -0.400405 -3.461569 -0.634114 38 1 0 -1.004132 1.236118 -1.314562 39 1 0 -2.679876 0.031760 -2.543817 40 1 0 -5.973355 -1.216765 0.917395 41 1 0 -5.075839 -0.292626 -3.168444 42 1 0 -3.625295 1.984711 2.334761 43 1 0 3.061753 -1.176704 3.230775 44 1 0 -3.056501 4.353969 -1.028589 45 1 0 5.093233 -0.849733 2.293126 46 1 0 3.098796 -0.222830 -1.441274 47 1 0 7.227960 -0.206441 1.273758 48 1 0 5.254346 0.419890 -2.480741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532008 4.239813 6.277807 0.000000 5 N 4.945818 3.359005 6.046696 2.975090 0.000000 6 N 2.557870 5.327361 8.662340 3.073590 4.833570 7 N 5.861028 4.480911 6.296029 2.843595 1.349866 8 N 7.011080 4.494422 5.887331 4.798609 2.184216 9 N 9.332587 12.795132 15.667418 9.445981 11.151718 10 C 3.792994 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549692 2.879241 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953192 4.167448 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799629 2.982115 4.282709 16 C 5.203663 1.353452 3.579491 3.718561 3.279619 17 C 6.194918 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237579 9.914637 4.311615 5.638744 19 C 6.511296 2.334948 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787851 3.381574 5.783217 4.211280 1.340071 22 C 1.711849 5.982554 10.096134 5.037029 5.778073 23 C 7.454658 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607276 11.057441 5.101444 6.625323 25 C 6.977954 4.984502 6.169846 4.057934 2.082963 26 C 4.699758 8.691283 12.360060 6.455465 7.725941 27 C 4.959937 8.027160 10.980394 4.830919 6.755592 28 C 6.070184 9.959409 13.450744 7.374952 8.764896 29 C 6.275320 9.383559 12.189744 5.998238 7.919787 30 C 6.752023 10.275514 13.378083 7.182905 8.855982 31 C 8.175698 11.662269 14.629008 8.408544 10.105393 32 H 2.792024 2.403775 6.047037 3.294182 4.037722 33 H 3.250919 3.868825 7.398659 2.520908 2.072708 34 H 3.180731 2.292147 6.432465 3.337899 2.055078 35 H 4.378751 4.994740 6.932775 2.495477 5.172112 36 H 4.823061 3.999351 5.441049 3.070641 5.113312 37 H 3.908741 4.695661 7.048288 3.821493 5.900650 38 H 5.136576 4.527646 6.317995 0.971577 2.520437 39 H 6.388161 4.477819 4.487767 2.325220 3.903606 40 H 6.927741 2.574645 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749075 5.422145 42 H 5.645998 2.965590 5.842212 4.860512 2.124513 43 H 2.444681 6.784656 11.051937 6.066717 6.573449 44 H 7.932853 5.979218 6.582484 4.657578 3.120406 45 H 4.431690 8.663910 12.603855 6.943626 7.931468 46 H 4.881840 7.407812 10.055041 3.920898 6.127563 47 H 6.771004 10.814731 14.443660 8.405945 9.653414 48 H 7.094601 9.859507 12.301050 6.166450 8.256730 6 7 8 9 10 6 N 0.000000 7 N 5.183003 0.000000 8 N 7.004659 2.252489 0.000000 9 N 7.585280 10.849555 12.931966 0.000000 10 C 3.196131 2.957058 4.400721 10.313255 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552298 2.418760 3.593668 10.376165 1.543390 13 C 4.629817 3.287477 4.147086 11.734626 1.526369 14 C 2.979507 5.374466 6.881617 10.003657 2.537978 15 C 1.293751 4.920792 6.448201 8.841263 2.524754 16 C 5.497830 4.074243 4.237537 12.850927 2.558710 17 C 5.430628 3.615929 4.528898 12.091677 2.539367 18 C 1.375108 6.043207 7.790770 6.845653 4.381684 19 C 6.820591 4.963912 4.700956 14.136328 3.846561 20 C 6.765711 4.583527 4.966759 13.437997 3.828483 21 C 6.058540 2.197211 1.319333 12.410382 3.519472 22 C 2.308199 6.444263 7.888268 7.757176 4.737671 23 C 7.342041 5.152944 5.027517 14.378011 4.311168 24 C 2.445797 6.799595 8.708878 5.379374 5.489851 25 C 6.488032 1.320565 1.351530 11.993223 4.057533 26 C 3.731522 7.950534 9.767512 4.820270 6.767901 27 C 2.814649 6.664945 8.758829 4.822746 5.556619 28 C 4.861067 8.834296 10.739950 3.501492 7.865023 29 C 4.195753 7.693154 9.828280 3.503690 6.846310 30 C 5.051555 8.723343 10.772343 2.586546 7.903952 31 C 6.444538 9.869361 11.943014 1.159134 9.221517 32 H 3.318407 4.921457 5.907281 10.901196 2.133795 33 H 2.983589 2.711941 4.198173 9.398793 2.148316 34 H 3.948003 3.294560 3.911826 10.978555 2.193774 35 H 2.718302 5.308206 7.079381 9.188233 2.805301 36 H 4.009939 5.448551 6.768675 10.943998 2.747712 37 H 3.225480 6.382628 7.832364 10.058921 3.485065 38 H 3.771868 2.024620 4.126168 9.658202 1.926766 39 H 5.186275 3.568066 4.906331 11.371188 2.703085 40 H 7.562352 5.763744 5.177806 14.987352 4.705402 41 H 7.497677 5.195358 5.611249 13.830293 4.698548 42 H 6.360672 3.221403 2.146713 12.972853 3.912059 43 H 3.347149 7.273253 8.611668 7.729908 5.745990 44 H 7.220651 2.096426 2.142850 12.235960 4.891906 45 H 4.092256 8.317170 9.970072 5.620736 7.052051 46 H 2.429820 5.952245 8.106640 5.641594 4.783919 47 H 5.825498 9.764313 11.602596 3.480167 8.838626 48 H 4.822833 7.866983 10.067279 3.484238 7.180193 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480401 0.000000 16 C 3.169650 3.064034 1.389536 3.858309 4.479688 17 C 3.531869 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376078 5.854065 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869311 5.811212 20 C 4.705961 4.807708 2.431211 4.633202 6.121451 21 C 4.792491 2.524273 3.430221 5.995457 5.367905 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167896 6.493156 24 C 4.915216 5.508050 6.981463 5.285542 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145262 6.625459 8.270997 6.570164 4.715964 27 C 5.181856 5.786568 6.988445 5.292994 4.101436 28 C 7.329151 7.760181 9.367132 7.627594 5.958359 29 C 6.539214 7.055037 8.251939 6.554667 5.483143 30 C 7.503373 7.952813 9.363891 7.625710 6.284008 31 C 8.874732 9.279152 10.659614 8.923504 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616017 34 H 2.714708 1.085759 2.893527 4.194756 3.000036 35 H 2.150169 4.148587 3.528802 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157657 5.039498 3.415598 5.665198 6.461242 41 H 5.579980 5.722163 3.413909 5.319240 6.970772 42 H 4.941491 2.860346 3.750659 6.231086 5.504984 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785244 7.210740 7.007646 45 H 6.334622 6.780207 8.538491 6.894194 4.845173 46 H 4.521984 5.207545 6.144330 4.512487 3.688532 47 H 8.268993 8.651632 10.348434 8.608261 6.854203 48 H 6.997462 7.504640 8.500753 6.866479 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188881 6.810071 4.132193 4.811315 22 C 6.622009 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873374 7.707101 1.466546 9.218337 9.076057 25 C 4.522072 4.152407 7.324300 5.119992 4.785251 26 C 9.082690 9.060443 2.503789 10.443883 10.427437 27 C 8.062446 7.476694 2.472041 9.353535 8.844236 28 C 10.269840 10.044237 3.769026 11.621621 11.421971 29 C 9.376127 8.636395 3.748345 10.648626 9.991176 30 C 10.406904 9.859906 4.259135 11.720181 11.229663 31 C 11.747965 11.072216 5.686526 13.045309 12.430078 32 H 2.760758 3.816053 4.307098 3.974604 4.780513 33 H 4.116628 4.454891 3.600490 5.440115 5.705876 34 H 2.947705 4.203569 4.620001 4.235614 5.206030 35 H 4.577521 3.790580 4.033221 5.596527 4.954527 36 H 3.410561 2.925404 5.315527 4.185843 3.783056 37 H 4.577639 4.560713 4.306410 5.530253 5.511778 38 H 3.955555 2.861755 4.878235 5.004390 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858597 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337461 4.694725 7.037921 4.003438 5.209360 43 H 7.533537 8.247663 2.209210 8.877613 9.507127 44 H 5.391181 4.668302 8.064581 5.860717 5.183904 45 H 9.207919 9.454702 2.733980 10.574557 10.798420 46 H 7.297931 6.518268 2.654316 8.542095 7.872335 47 H 11.200138 11.071679 4.642962 12.561958 12.449133 48 H 9.711859 8.716087 4.613208 10.926811 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763978 8.793901 0.000000 24 C 7.855566 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213779 8.082015 0.000000 26 C 8.894175 3.025431 11.029767 1.398348 9.194411 27 C 8.061329 3.762844 9.671654 1.398261 7.945364 28 C 9.963822 4.404580 12.121821 2.416876 10.058855 29 C 9.225585 4.943089 10.895421 2.416971 8.927079 30 C 10.118807 5.206623 12.066171 2.792830 9.941443 31 C 11.367652 6.610790 13.329291 4.220242 11.045790 32 H 4.770654 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771056 6.090846 4.616636 3.878311 34 H 2.644686 4.384653 5.191431 5.897539 4.125513 35 H 6.310061 4.835076 5.723788 4.810861 6.487527 36 H 5.977614 5.788435 4.313070 6.336926 6.423139 37 H 6.866267 4.695710 5.916854 5.335827 7.509461 38 H 3.744258 5.583458 5.056316 5.568234 3.225021 39 H 4.677010 7.180480 3.364922 7.309981 4.235176 40 H 4.579957 8.490242 2.155679 9.945888 5.813357 41 H 5.646067 9.351302 2.135780 9.736810 5.299497 42 H 1.077184 6.804307 4.890070 8.198331 3.140979 43 H 7.494794 1.076210 9.760310 2.939980 8.429553 44 H 3.124942 8.495846 5.741653 8.693353 1.076915 45 H 9.011439 2.729676 11.279775 2.155525 9.531973 46 H 7.459915 4.019056 8.763182 2.137852 7.239066 47 H 10.810580 5.065862 13.112110 3.397103 10.963981 48 H 9.577617 5.880652 11.040689 3.397269 9.060468 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111397 8.060216 7.485266 8.364350 33 H 5.683062 4.930837 6.780141 6.161295 6.991103 34 H 6.904065 6.389518 8.132980 7.699885 8.489139 35 H 6.154075 4.566846 7.078240 5.745393 6.907984 36 H 7.641034 6.261808 8.679118 7.487933 8.616832 37 H 6.509852 5.479131 7.585267 6.717493 7.680355 38 H 6.877186 5.237920 7.731416 6.311410 7.489396 39 H 8.691696 6.901289 9.567391 7.968604 9.250523 40 H 11.114508 10.187386 12.340974 11.509899 12.527419 41 H 11.112881 9.373160 12.032939 10.440337 11.731628 42 H 9.171229 8.561815 10.321320 9.782344 10.604337 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808529 8.415165 10.570416 9.286772 10.334996 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306414 3.327111 0.000000 34 H 9.856686 2.570083 1.773806 0.000000 35 H 8.143558 3.051623 4.220268 4.676699 0.000000 36 H 9.884985 2.508026 4.710710 4.521310 1.771463 37 H 8.978656 2.481899 4.887174 4.824643 1.768657 38 H 8.657706 4.021543 2.529933 3.476782 3.440754 39 H 10.394505 4.259547 4.486745 4.652162 3.443400 40 H 13.879121 4.514131 6.118355 4.702426 6.482708 41 H 12.867569 5.747765 6.554957 6.208622 5.499043 42 H 11.900098 4.686925 3.637226 2.543452 6.701528 43 H 6.622182 5.159572 4.588952 5.145642 5.893027 44 H 11.350347 6.844941 4.764528 5.173377 7.097589 45 H 4.571778 6.839149 5.867964 6.892904 6.635785 46 H 4.588670 5.532924 4.465444 5.913595 3.687769 47 H 2.665194 8.940581 7.656419 8.957669 8.102585 48 H 2.666931 8.006108 6.664026 8.250499 5.947624 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028818 4.587625 2.402012 0.000000 40 H 5.014957 6.205167 5.974232 4.938198 0.000000 41 H 4.424300 6.190695 4.727868 2.497203 4.284116 42 H 6.213502 6.991145 4.555047 5.339321 4.215656 43 H 6.831302 5.669613 6.558446 8.232411 9.326655 44 H 7.099122 8.263964 3.743661 4.595569 6.582398 45 H 7.974350 6.750591 7.385394 9.197514 11.157809 46 H 5.407382 4.835839 4.356443 5.888418 9.426300 47 H 9.672790 8.510451 8.749155 10.620538 13.244714 48 H 7.710263 7.102955 6.418313 7.943960 11.844291 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389995 7.450771 0.000000 44 H 5.499778 4.153195 9.282433 0.000000 45 H 11.556346 9.167799 2.261196 10.224015 0.000000 46 H 8.355396 8.021538 4.768573 7.681477 4.279781 47 H 13.081439 11.122950 4.704105 11.483392 2.451529 48 H 10.377540 10.221827 6.322816 9.308915 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688786940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3290457608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000394 -0.000003577 -0.000002087 2 9 0.000000199 -0.000003777 -0.000001416 3 9 0.000000426 -0.000000419 -0.000001653 4 8 -0.000000064 0.000001499 0.000000527 5 7 -0.000000669 -0.000002018 0.000002799 6 7 0.000000394 0.000000137 -0.000001259 7 7 -0.000001026 -0.000000376 0.000004005 8 7 -0.000001470 -0.000002498 0.000004709 9 7 -0.000000223 0.000005660 0.000001879 10 6 -0.000000002 -0.000000388 -0.000000183 11 6 0.000000505 -0.000000692 -0.000002158 12 6 -0.000000478 -0.000001922 0.000001187 13 6 0.000000134 -0.000000409 -0.000000516 14 6 0.000000940 0.000001065 -0.000003423 15 6 0.000000389 -0.000001012 -0.000001745 16 6 0.000000142 -0.000002098 -0.000001253 17 6 0.000000198 0.000001312 -0.000000378 18 6 0.000000242 -0.000000578 -0.000001044 19 6 0.000000392 -0.000002134 -0.000001546 20 6 0.000000203 0.000001333 -0.000000770 21 6 -0.000000935 -0.000003143 0.000003398 22 6 0.000000251 -0.000002458 -0.000001408 23 6 0.000000293 -0.000000411 -0.000001262 24 6 0.000000101 0.000000739 -0.000000424 25 6 -0.000001379 -0.000000593 0.000005217 26 6 0.000000040 0.000000070 -0.000000323 27 6 0.000000075 0.000002680 0.000000170 28 6 0.000000024 0.000001328 0.000000307 29 6 -0.000000059 0.000003970 0.000000693 30 6 -0.000000084 0.000003287 0.000000803 31 6 -0.000000053 0.000004602 0.000001383 32 1 0.000000613 -0.000002022 -0.000002809 33 1 -0.000000555 -0.000001710 0.000001694 34 1 -0.000000300 -0.000003470 0.000000600 35 1 0.000000833 0.000002356 -0.000002803 36 1 0.000001008 0.000001361 -0.000003690 37 1 0.000001276 0.000000754 -0.000004819 38 1 -0.000000399 0.000001499 0.000001857 39 1 0.000000127 0.000002648 -0.000000003 40 1 0.000000351 -0.000003497 -0.000002000 41 1 0.000000276 0.000002670 -0.000000615 42 1 -0.000000936 -0.000004702 0.000002772 43 1 0.000000166 -0.000003487 -0.000001333 44 1 -0.000001566 0.000000342 0.000006174 45 1 0.000000124 -0.000001426 -0.000000727 46 1 0.000000137 0.000003204 0.000000048 47 1 -0.000000034 0.000000819 0.000000327 48 1 -0.000000020 0.000005486 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001975 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 0.000000035 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= -4.73D-11 DEPred=-3.31D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00177 0.00273 0.00339 0.00376 0.00578 Eigenvalues --- 0.00843 0.00935 0.01118 0.01460 0.01587 Eigenvalues --- 0.01773 0.01852 0.01931 0.02107 0.02119 Eigenvalues --- 0.02180 0.02187 0.02201 0.02223 0.02226 Eigenvalues --- 0.02237 0.02245 0.02255 0.02273 0.02289 Eigenvalues --- 0.02292 0.02317 0.02321 0.02331 0.02416 Eigenvalues --- 0.02527 0.02578 0.02858 0.03120 0.04019 Eigenvalues --- 0.04927 0.05168 0.05563 0.05603 0.05680 Eigenvalues --- 0.05763 0.05900 0.06080 0.06389 0.06848 Eigenvalues --- 0.07824 0.08322 0.08559 0.09335 0.12971 Eigenvalues --- 0.15010 0.15246 0.15667 0.15984 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16021 0.16074 0.16262 0.16895 0.17246 Eigenvalues --- 0.17918 0.19354 0.20341 0.21859 0.22091 Eigenvalues --- 0.22307 0.23006 0.23246 0.23990 0.24116 Eigenvalues --- 0.24539 0.24861 0.24909 0.25000 0.25100 Eigenvalues --- 0.25219 0.25607 0.25950 0.25987 0.27615 Eigenvalues --- 0.28514 0.28594 0.29683 0.30509 0.32193 Eigenvalues --- 0.32804 0.33651 0.34233 0.34816 0.34974 Eigenvalues --- 0.34999 0.35119 0.35298 0.35309 0.35887 Eigenvalues --- 0.35917 0.35947 0.35982 0.36042 0.36110 Eigenvalues --- 0.36143 0.36197 0.36445 0.36549 0.36607 Eigenvalues --- 0.37265 0.41362 0.42196 0.42921 0.43303 Eigenvalues --- 0.43704 0.44278 0.45100 0.46161 0.46651 Eigenvalues --- 0.46981 0.47294 0.47785 0.48104 0.48413 Eigenvalues --- 0.49062 0.49231 0.49650 0.51257 0.52950 Eigenvalues --- 0.53725 0.54385 0.55756 0.57067 0.60650 Eigenvalues --- 0.63890 0.66299 1.29039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.83012143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74332 0.25668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 -0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 -0.00000 0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 -0.00000 0.00000 0.00000 1.89595 A36 1.98655 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.707154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591623 2.605002 2 9 0 -3.552942 -0.920452 1.743596 3 9 0 -6.929925 -0.948421 -1.487228 4 8 0 -0.781896 0.294406 -1.226493 5 7 0 -2.161050 1.985835 0.795427 6 7 0 1.557123 -1.052899 0.243442 7 7 0 -1.950188 2.721884 -0.316287 8 7 0 -3.767409 3.465817 0.787332 9 7 0 8.635609 0.817414 -1.739847 10 6 0 -1.499674 -0.194224 -0.122509 11 6 0 -0.867840 -1.558424 0.270552 12 6 0 -1.360718 0.809224 1.041895 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773111 -2.485092 -0.938208 15 6 0 0.485778 -1.379694 0.890912 16 6 0 -3.928624 -0.755495 0.453835 17 6 0 -3.409841 -0.237391 -1.795167 18 6 0 2.648441 -0.944554 1.073025 19 6 0 -5.262025 -0.945820 0.152882 20 6 0 -4.739060 -0.419189 -2.150576 21 6 0 -3.254287 2.433116 1.428327 22 6 0 2.387833 -1.199254 2.391996 23 6 0 -5.642917 -0.770316 -1.165497 24 6 0 3.942548 -0.573193 0.491533 25 6 0 -2.938421 3.596715 -0.272044 26 6 0 5.117091 -0.566018 1.250330 27 6 0 4.007927 -0.215475 -0.858614 28 6 0 6.324076 -0.208070 0.682062 29 6 0 5.210727 0.143282 -1.437232 30 6 0 6.377865 0.149760 -0.668843 31 6 0 7.623594 0.518330 -1.260300 32 1 0 -1.528123 -1.995594 1.020879 33 1 0 -0.314385 1.100776 1.115767 34 1 0 -1.681945 0.381180 1.986598 35 1 0 -0.089571 -2.061812 -1.669582 36 1 0 -1.750885 -2.614201 -1.399430 37 1 0 -0.400407 -3.461571 -0.634110 38 1 0 -1.004129 1.236116 -1.314562 39 1 0 -2.679874 0.031754 -2.543817 40 1 0 -5.973355 -1.216759 0.917397 41 1 0 -5.075837 -0.292634 -3.168445 42 1 0 -3.625299 1.984712 2.334754 43 1 0 3.061754 -1.176707 3.230776 44 1 0 -3.056495 4.353970 -1.028594 45 1 0 5.093237 -0.849754 2.293120 46 1 0 3.098790 -0.222812 -1.441267 47 1 0 7.227963 -0.206458 1.273752 48 1 0 5.254339 0.419913 -2.480736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532011 4.239812 6.277807 0.000000 5 N 4.945826 3.359001 6.046696 2.975089 0.000000 6 N 2.557870 5.327361 8.662339 3.073589 4.833570 7 N 5.861035 4.480909 6.296032 2.843594 1.349866 8 N 7.011089 4.494418 5.887328 4.798607 2.184217 9 N 9.332587 12.795130 15.667414 9.445976 11.151712 10 C 3.792997 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549699 2.879237 6.364106 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824993 14 C 3.953190 4.167449 6.369390 2.794422 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282710 16 C 5.203667 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237580 9.914636 4.311614 5.638745 19 C 6.511298 2.334948 2.339200 4.848959 4.315496 20 C 7.345608 4.101551 2.349470 4.125808 4.594475 21 C 5.787860 3.381569 5.783215 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037029 5.778076 23 C 7.454660 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607275 11.057439 5.101442 6.625322 25 C 6.977961 4.984500 6.169849 4.057933 2.082963 26 C 4.699758 8.691284 12.360059 6.455465 7.725946 27 C 4.959937 8.027156 10.980390 4.830912 6.755582 28 C 6.070184 9.959410 13.450743 7.374951 8.764898 29 C 6.275320 9.383555 12.189740 5.998231 7.919777 30 C 6.752023 10.275512 13.378080 7.182901 8.855977 31 C 8.175698 11.662266 14.629005 8.408540 10.105387 32 H 2.792024 2.403777 6.047035 3.294183 4.037722 33 H 3.250926 3.868822 7.398659 2.520908 2.072708 34 H 3.180740 2.292144 6.432464 3.337900 2.055079 35 H 4.378749 4.994741 6.932773 2.495477 5.172112 36 H 4.823059 3.999352 5.441047 3.070642 5.113312 37 H 3.908736 4.695663 7.048286 3.821494 5.900650 38 H 5.136580 4.527645 6.317996 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325221 3.903609 40 H 6.927743 2.574646 2.601779 5.816453 4.980477 41 H 8.293886 5.180879 2.587313 4.749076 5.422147 42 H 5.646008 2.965582 5.842205 4.860510 2.124513 43 H 2.444681 6.784657 11.051937 6.066717 6.573452 44 H 7.932860 5.979216 6.582489 4.657577 3.120407 45 H 4.431690 8.663913 12.603856 6.943628 7.931477 46 H 4.881840 7.407807 10.055036 3.920888 6.127548 47 H 6.771005 10.814733 14.443660 8.405945 9.653419 48 H 7.094601 9.859501 12.301044 6.166442 8.256715 6 7 8 9 10 6 N 0.000000 7 N 5.183002 0.000000 8 N 7.004660 2.252489 0.000000 9 N 7.585280 10.849545 12.931958 0.000000 10 C 3.196131 2.957059 4.400720 10.313251 0.000000 11 C 2.477244 4.453862 5.823878 10.000093 1.553948 12 C 3.552299 2.418760 3.593668 10.376161 1.543390 13 C 4.629816 3.287478 4.147084 11.734622 1.526369 14 C 2.979507 5.374466 6.881615 10.003659 2.537978 15 C 1.293751 4.920793 6.448202 8.841262 2.524754 16 C 5.497830 4.074243 4.237533 12.850923 2.558710 17 C 5.430627 3.615934 4.528897 12.091672 2.539367 18 C 1.375108 6.043206 7.790772 6.845653 4.381684 19 C 6.820590 4.963913 4.700951 14.136324 3.846561 20 C 6.765710 4.583531 4.966757 13.437993 3.828483 21 C 6.058541 2.197211 1.319333 12.410377 3.519471 22 C 2.308199 6.444264 7.888272 7.757176 4.737672 23 C 7.342040 5.152947 5.027514 14.378007 4.311168 24 C 2.445796 6.799592 8.708877 5.379374 5.489849 25 C 6.488032 1.320565 1.351530 11.993212 4.057533 26 C 3.731521 7.950536 9.767518 4.820271 6.767902 27 C 2.814648 6.664933 8.758819 4.822746 5.556615 28 C 4.861066 8.834296 10.739954 3.501492 7.865023 29 C 4.195752 7.693141 9.828269 3.503690 6.846305 30 C 5.051555 8.723336 10.772338 2.586546 7.903950 31 C 6.444538 9.869352 11.943008 1.159134 9.221514 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983590 2.711940 4.198174 9.398789 2.148315 34 H 3.948005 3.294560 3.911826 10.978553 2.193774 35 H 2.718302 5.308206 7.079379 9.188234 2.805300 36 H 4.009939 5.448552 6.768672 10.943999 2.747712 37 H 3.225480 6.382628 7.832363 10.058924 3.485065 38 H 3.771867 2.024620 4.126165 9.658196 1.926766 39 H 5.186273 3.568071 4.906331 11.371183 2.703085 40 H 7.562352 5.763745 5.177801 14.987349 4.705402 41 H 7.497675 5.195363 5.611248 13.830288 4.698548 42 H 6.360673 3.221403 2.146714 12.972850 3.912057 43 H 3.347149 7.273254 8.611673 7.729908 5.745991 44 H 7.220649 2.096426 2.142850 12.235947 4.891906 45 H 4.092255 8.317177 9.970085 5.620736 7.052053 46 H 2.429820 5.952226 8.106623 5.641594 4.783911 47 H 5.825497 9.764315 11.602603 3.480167 8.838627 48 H 4.822833 7.866963 10.067261 3.484238 7.180186 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169651 3.064033 1.389536 3.858309 4.479688 17 C 3.531868 3.652838 1.392085 3.569156 4.867825 18 C 3.658556 4.376079 5.854065 4.257386 2.213509 19 C 4.438242 4.369293 2.442852 4.869310 5.811212 20 C 4.705960 4.807708 2.431211 4.633199 6.121450 21 C 4.792490 2.524273 3.430219 5.995455 5.367907 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069985 2.784825 5.167894 6.493156 24 C 4.915216 5.508050 6.981462 5.285543 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145261 6.625463 8.270997 6.570162 4.715963 27 C 5.181856 5.786562 6.988440 5.292997 4.101436 28 C 7.329151 7.760183 9.367131 7.627593 5.958359 29 C 6.539213 7.055030 8.251934 6.554670 5.483143 30 C 7.503372 7.952810 9.363888 7.625711 6.284007 31 C 8.874732 9.279148 10.659610 8.923505 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157846 2.616019 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039496 3.415598 5.665198 6.461242 41 H 5.579979 5.722164 3.413909 5.319236 6.970771 42 H 4.941490 2.860346 3.750654 6.231083 5.504986 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785246 7.210740 7.007646 45 H 6.334622 6.780215 8.538493 6.894190 4.845173 46 H 4.521984 5.207534 6.144323 4.512493 3.688532 47 H 8.268993 8.651636 10.348435 8.608259 6.854203 48 H 6.997462 7.504630 8.500746 6.866484 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188880 6.810073 4.132189 4.811314 22 C 6.622010 7.215992 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707099 1.466545 9.218336 9.076055 25 C 4.522072 4.152410 7.324300 5.119993 4.785255 26 C 9.082691 9.060442 2.503789 10.443884 10.427437 27 C 8.062443 7.476689 2.472041 9.353531 8.844232 28 C 10.269840 10.044235 3.769026 11.621620 11.421969 29 C 9.376122 8.636389 3.748345 10.648622 9.991171 30 C 10.406902 9.859902 4.259135 11.720178 11.229659 31 C 11.747963 11.072212 5.686526 13.045306 12.430074 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116626 4.454892 3.600492 5.440114 5.705877 34 H 2.947703 4.203569 4.620004 4.235613 5.206030 35 H 4.577520 3.790577 4.033221 5.596526 4.954524 36 H 3.410561 2.925400 5.315527 4.185843 3.783052 37 H 4.577639 4.560710 4.306409 5.530252 5.511775 38 H 3.955555 2.861757 4.878234 5.004390 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337453 4.694721 7.037924 4.003430 5.209355 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391182 4.668306 8.064580 5.860719 5.183909 45 H 9.207922 9.454703 2.733980 10.574559 10.798420 46 H 7.297925 6.518261 2.654315 8.542089 7.872329 47 H 11.200139 11.071679 4.642962 12.561959 12.449132 48 H 9.711853 8.716080 4.613208 10.926806 10.033998 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763975 8.793901 0.000000 24 C 7.855566 2.533940 9.729633 0.000000 25 C 2.084465 7.646399 5.213781 8.082012 0.000000 26 C 8.894181 3.025432 11.029766 1.398348 9.194414 27 C 8.061320 3.762843 9.671650 1.398261 7.945351 28 C 9.963825 4.404580 12.121820 2.416876 10.058855 29 C 9.225575 4.943088 10.895416 2.416971 8.927065 30 C 10.118803 5.206623 12.066168 2.792830 9.941435 31 C 11.367648 6.610790 13.329288 4.220242 11.045781 32 H 4.770653 4.224788 4.817995 5.677295 5.910542 33 H 3.242814 3.771059 6.090846 4.616636 3.878311 34 H 2.644687 4.384657 5.191430 5.897540 4.125514 35 H 6.310059 4.835076 5.723785 4.810862 6.487526 36 H 5.977611 5.788435 4.313068 6.336926 6.423139 37 H 6.866266 4.695709 5.916852 5.335828 7.509461 38 H 3.744256 5.583459 5.056317 5.568231 3.225020 39 H 4.677010 7.180480 3.364923 7.309979 4.235180 40 H 4.579953 8.490242 2.155679 9.945887 5.813357 41 H 5.646066 9.351301 2.135780 9.736808 5.299502 42 H 1.077184 6.804313 4.890063 8.198333 3.140979 43 H 7.494799 1.076210 9.760311 2.939980 8.429555 44 H 3.124942 8.495848 5.741657 8.693349 1.076915 45 H 9.011452 2.729677 11.279776 2.155525 9.531982 46 H 7.459900 4.019055 8.763176 2.137852 7.239046 47 H 10.810587 5.065863 13.112110 3.397103 10.963985 48 H 9.577602 5.880652 11.040683 3.397268 9.060447 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060216 7.485266 8.364350 33 H 5.683067 4.930830 6.780144 6.161288 6.991100 34 H 6.904070 6.389513 8.132983 7.699880 8.489138 35 H 6.154073 4.566850 7.078238 5.745397 6.907985 36 H 7.641032 6.261811 8.679117 7.487936 8.616833 37 H 6.509849 5.479138 7.585265 6.717499 7.680357 38 H 6.877187 5.237911 7.731415 6.311401 7.489390 39 H 8.691695 6.901283 9.567389 7.968598 9.250519 40 H 11.114509 10.187383 12.340974 11.509895 12.527416 41 H 11.112880 9.373155 12.032937 10.440332 11.731625 42 H 9.171237 8.561808 10.321325 9.782336 10.604336 43 H 2.918822 4.306079 4.251699 5.305729 5.288018 44 H 9.808531 8.415151 10.570415 9.286756 10.334986 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306411 3.327111 0.000000 34 H 9.856684 2.570083 1.773806 0.000000 35 H 8.143559 3.051623 4.220269 4.676700 0.000000 36 H 9.884986 2.508026 4.710711 4.521310 1.771463 37 H 8.978659 2.481899 4.887175 4.824643 1.768657 38 H 8.657700 4.021543 2.529933 3.476782 3.440754 39 H 10.394500 4.259546 4.486747 4.652163 3.443396 40 H 13.879118 4.514131 6.118354 4.702424 6.482707 41 H 12.867565 5.747763 6.554958 6.208622 5.499039 42 H 11.900096 4.686923 3.637227 2.543453 6.701525 43 H 6.622182 5.159572 4.588955 5.145646 5.893027 44 H 11.350336 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839149 5.867973 6.892913 6.635781 46 H 4.588670 5.532924 4.465431 5.913586 3.687776 47 H 2.665194 8.940581 7.656424 8.957674 8.102583 48 H 2.666931 8.006108 6.664015 8.250491 5.947629 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784952 0.000000 39 H 3.028814 4.587621 2.402015 0.000000 40 H 5.014956 6.205167 5.974231 4.938198 0.000000 41 H 4.424296 6.190691 4.727871 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339319 4.215647 43 H 6.831302 5.669612 6.558446 8.232411 9.326656 44 H 7.099122 8.263964 3.743660 4.595573 6.582399 45 H 7.974347 6.750584 7.385398 9.197515 11.157812 46 H 5.407387 4.835850 4.356429 5.888411 9.426295 47 H 9.672788 8.510448 8.749156 10.620537 13.244715 48 H 7.710267 7.102964 6.418300 7.943953 11.844286 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389995 7.450779 0.000000 44 H 5.499784 4.153195 9.282434 0.000000 45 H 11.556346 9.167813 2.261199 10.224024 0.000000 46 H 8.355390 8.021526 4.768571 7.681456 4.279781 47 H 13.081438 11.122960 4.704107 11.483395 2.451529 48 H 10.377533 10.221815 6.322815 9.308892 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689506766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291177431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3045 369. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000290 -0.000003159 -0.000002047 2 9 0.000000132 -0.000003827 -0.000001405 3 9 0.000000405 -0.000000415 -0.000001654 4 8 -0.000000077 0.000001442 0.000000547 5 7 -0.000000765 -0.000001824 0.000002810 6 7 0.000000323 0.000000374 -0.000001235 7 7 -0.000000920 -0.000000245 0.000004015 8 7 -0.000001223 -0.000002295 0.000005010 9 7 -0.000000188 0.000005647 0.000001864 10 6 0.000000010 -0.000000384 -0.000000197 11 6 0.000000510 -0.000000721 -0.000002137 12 6 -0.000000379 -0.000001951 0.000001243 13 6 0.000000121 -0.000000408 -0.000000643 14 6 0.000000916 0.000001043 -0.000003474 15 6 0.000000418 -0.000001335 -0.000001782 16 6 0.000000170 -0.000002107 -0.000001209 17 6 0.000000203 0.000001316 -0.000000358 18 6 0.000000199 -0.000000486 -0.000001008 19 6 0.000000356 -0.000002145 -0.000001510 20 6 0.000000234 0.000001339 -0.000000764 21 6 -0.000001123 -0.000003408 0.000003318 22 6 0.000000308 -0.000002747 -0.000001434 23 6 0.000000310 -0.000000412 -0.000001311 24 6 0.000000131 0.000000760 -0.000000402 25 6 -0.000001497 -0.000000899 0.000004981 26 6 0.000000113 0.000000093 -0.000000315 27 6 0.000000124 0.000002708 0.000000085 28 6 0.000000021 0.000001379 0.000000197 29 6 0.000000070 0.000003945 0.000000736 30 6 -0.000000018 0.000003294 0.000000756 31 6 -0.000000317 0.000004560 0.000001506 32 1 0.000000634 -0.000002002 -0.000002810 33 1 -0.000000512 -0.000001708 0.000001706 34 1 -0.000000269 -0.000003449 0.000000564 35 1 0.000000828 0.000002349 -0.000002801 36 1 0.000001019 0.000001348 -0.000003700 37 1 0.000001274 0.000000762 -0.000004818 38 1 -0.000000405 0.000001503 0.000001858 39 1 0.000000120 0.000002662 0.000000014 40 1 0.000000336 -0.000003504 -0.000001990 41 1 0.000000276 0.000002672 -0.000000609 42 1 -0.000000928 -0.000004657 0.000002772 43 1 0.000000183 -0.000003522 -0.000001330 44 1 -0.000001554 0.000000352 0.000006182 45 1 0.000000113 -0.000001408 -0.000000715 46 1 0.000000139 0.000003187 0.000000043 47 1 -0.000000076 0.000000833 0.000000334 48 1 -0.000000036 0.000005451 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001974 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 0.000000042 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= 2.23D-11 DEPred=-3.71D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00160 0.00282 0.00334 0.00372 0.00587 Eigenvalues --- 0.00837 0.00934 0.01091 0.01459 0.01587 Eigenvalues --- 0.01762 0.01851 0.01929 0.02107 0.02119 Eigenvalues --- 0.02180 0.02186 0.02204 0.02220 0.02226 Eigenvalues --- 0.02238 0.02246 0.02255 0.02272 0.02289 Eigenvalues --- 0.02293 0.02317 0.02321 0.02331 0.02418 Eigenvalues --- 0.02528 0.02624 0.02807 0.03179 0.04025 Eigenvalues --- 0.04925 0.05143 0.05541 0.05594 0.05680 Eigenvalues --- 0.05766 0.05882 0.06084 0.06379 0.06812 Eigenvalues --- 0.07856 0.08326 0.08562 0.09343 0.12995 Eigenvalues --- 0.15080 0.15312 0.15682 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16020 0.16071 0.16258 0.16871 0.17294 Eigenvalues --- 0.18020 0.19318 0.20282 0.22057 0.22104 Eigenvalues --- 0.22345 0.23036 0.23271 0.24020 0.24106 Eigenvalues --- 0.24518 0.24876 0.24920 0.25007 0.25093 Eigenvalues --- 0.25211 0.25605 0.25970 0.26019 0.27653 Eigenvalues --- 0.28528 0.28542 0.29655 0.30498 0.32234 Eigenvalues --- 0.32759 0.33641 0.34222 0.34861 0.34974 Eigenvalues --- 0.35005 0.35138 0.35308 0.35319 0.35887 Eigenvalues --- 0.35920 0.35947 0.35982 0.36046 0.36123 Eigenvalues --- 0.36143 0.36193 0.36438 0.36546 0.36593 Eigenvalues --- 0.37273 0.41445 0.42220 0.42921 0.43385 Eigenvalues --- 0.43801 0.44288 0.45148 0.46180 0.46735 Eigenvalues --- 0.47026 0.47296 0.47824 0.48105 0.48435 Eigenvalues --- 0.49086 0.49260 0.49636 0.51298 0.52939 Eigenvalues --- 0.53707 0.54392 0.55818 0.57182 0.60632 Eigenvalues --- 0.63850 0.66329 1.29024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.45062780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59751452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00001 -0.00001 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19110 -0.00000 0.00000 -0.00001 -0.00001 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00001 -0.00001 -1.94835 D52 -0.92965 -0.00000 0.00000 -0.00001 -0.00001 -0.92965 D53 2.21409 -0.00000 0.00000 -0.00001 -0.00001 2.21408 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 0.00000 0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 0.00000 0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 0.00000 0.00000 -3.13399 D59 1.05301 0.00000 0.00000 0.00000 0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 0.00000 0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 0.00000 0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00002 -0.00002 1.85417 D64 -1.27730 -0.00000 0.00000 -0.00001 -0.00001 -1.27731 D65 -2.27058 -0.00000 0.00000 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-3.13762 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000026 0.000004 NO Predicted change in Energy=-9.349564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591600 2.604999 2 9 0 -3.552943 -0.920478 1.743589 3 9 0 -6.929925 -0.948422 -1.487236 4 8 0 -0.781898 0.294418 -1.226489 5 7 0 -2.161060 1.985832 0.795440 6 7 0 1.557126 -1.052895 0.243437 7 7 0 -1.950201 2.721886 -0.316271 8 7 0 -3.767421 3.465812 0.787356 9 7 0 8.635624 0.817377 -1.739851 10 6 0 -1.499676 -0.194220 -0.122509 11 6 0 -0.867837 -1.558420 0.270546 12 6 0 -1.360724 0.809222 1.041901 13 6 0 -2.968095 -0.399478 -0.485020 14 6 0 -0.773106 -2.485081 -0.938219 15 6 0 0.485780 -1.379687 0.890907 16 6 0 -3.928624 -0.755508 0.453830 17 6 0 -3.409843 -0.237375 -1.795166 18 6 0 2.648442 -0.944545 1.073022 19 6 0 -5.262025 -0.945834 0.152874 20 6 0 -4.739061 -0.419173 -2.150578 21 6 0 -3.254297 2.433108 1.428343 22 6 0 2.387832 -1.199238 2.391994 23 6 0 -5.642917 -0.770316 -1.165503 24 6 0 3.942552 -0.573191 0.491530 25 6 0 -2.938436 3.596715 -0.272023 26 6 0 5.117087 -0.565977 1.250339 27 6 0 4.007941 -0.215520 -0.858629 28 6 0 6.324075 -0.208039 0.682071 29 6 0 5.210744 0.143227 -1.437248 30 6 0 6.377874 0.149743 -0.668846 31 6 0 7.623606 0.518302 -1.260304 32 1 0 -1.528119 -1.995596 1.020871 33 1 0 -0.314392 1.100777 1.115776 34 1 0 -1.681951 0.381171 1.986602 35 1 0 -0.089566 -2.061796 -1.669591 36 1 0 -1.750878 -2.614191 -1.399442 37 1 0 -0.400398 -3.461561 -0.634126 38 1 0 -1.004134 1.236128 -1.314553 39 1 0 -2.679878 0.031781 -2.543814 40 1 0 -5.973353 -1.216785 0.917386 41 1 0 -5.075839 -0.292607 -3.168445 42 1 0 -3.625306 1.984700 2.334770 43 1 0 3.061751 -1.176691 3.230774 44 1 0 -3.056513 4.353973 -1.028570 45 1 0 5.093224 -0.849673 2.293140 46 1 0 3.098811 -0.222886 -1.441291 47 1 0 7.227954 -0.206395 1.273770 48 1 0 5.254364 0.419820 -2.480761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425022 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532001 4.239814 6.277807 0.000000 5 N 4.945805 3.359012 6.046695 2.975090 0.000000 6 N 2.557870 5.327362 8.662342 3.073592 4.833577 7 N 5.861015 4.480917 6.296028 2.843594 1.349866 8 N 7.011067 4.494432 5.887330 4.798609 2.184217 9 N 9.332587 12.795141 15.667423 9.445991 11.151742 10 C 3.792988 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341198 2.383591 3.809154 12 C 3.549680 2.879244 6.364105 2.397010 1.444192 13 C 4.968295 2.362242 4.123332 2.410545 2.824994 14 C 3.953197 4.167442 6.369393 2.794422 4.992099 15 C 1.745063 4.153218 7.799630 2.982114 4.282709 16 C 5.203660 1.353452 3.579491 3.718561 3.279623 17 C 6.194915 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237581 9.914638 4.311614 5.638747 19 C 6.511294 2.334947 2.339200 4.848959 4.315500 20 C 7.345605 4.101551 2.349470 4.125808 4.594471 21 C 5.787839 3.381583 5.783216 4.211280 1.340071 22 C 1.711849 5.982553 10.096134 5.037025 5.778068 23 C 7.454657 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607279 11.057444 5.101447 6.625333 25 C 6.977941 4.984510 6.169845 4.057933 2.082963 26 C 4.699757 8.691282 12.360060 6.455462 7.725936 27 C 4.959938 8.027171 10.980401 4.830934 6.755625 28 C 6.070184 9.959411 13.450745 7.374952 8.764897 29 C 6.275321 9.383571 12.189751 5.998254 7.919822 30 C 6.752023 10.275521 13.378088 7.182913 8.856001 31 C 8.175698 11.662277 14.629013 8.408554 10.105415 32 H 2.792025 2.403770 6.047039 3.294182 4.037722 33 H 3.250904 3.868828 7.398659 2.520908 2.072708 34 H 3.180720 2.292151 6.432464 3.337899 2.055079 35 H 4.378755 4.994736 6.932774 2.495478 5.172113 36 H 4.823065 3.999343 5.441049 3.070642 5.113313 37 H 3.908750 4.695654 7.048289 3.821494 5.900650 38 H 5.136565 4.527649 6.317996 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903601 40 H 6.927738 2.574645 2.601779 5.816454 4.980483 41 H 8.293884 5.180879 2.587313 4.749075 5.422140 42 H 5.645987 2.965601 5.842211 4.860512 2.124513 43 H 2.444681 6.784655 11.051937 6.066713 6.573444 44 H 7.932839 5.979225 6.582483 4.657577 3.120407 45 H 4.431689 8.663904 12.603853 6.943616 7.931446 46 H 4.881842 7.407828 10.055051 3.920924 6.127612 47 H 6.771003 10.814730 14.443659 8.405941 9.653406 48 H 7.094602 9.859522 12.301060 6.166473 8.256778 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849582 12.931995 0.000000 10 C 3.196135 2.957058 4.400722 10.313264 0.000000 11 C 2.477244 4.453862 5.823880 10.000094 1.553948 12 C 3.552306 2.418760 3.593668 10.376184 1.543390 13 C 4.629820 3.287477 4.147087 11.734634 1.526369 14 C 2.979505 5.374466 6.881617 10.003651 2.537978 15 C 1.293751 4.920791 6.448202 8.841263 2.524753 16 C 5.497832 4.074246 4.237542 12.850935 2.558710 17 C 5.430631 3.615925 4.528893 12.091684 2.539367 18 C 1.375108 6.043209 7.790774 6.845653 4.381685 19 C 6.820593 4.963915 4.700960 14.136335 3.846561 20 C 6.765714 4.583522 4.966754 13.438004 3.828483 21 C 6.058548 2.197211 1.319333 12.410409 3.519472 22 C 2.308199 6.444257 7.888263 7.757176 4.737668 23 C 7.342043 5.152943 5.027516 14.378017 4.311169 24 C 2.445797 6.799604 8.708888 5.379374 5.489855 25 C 6.488039 1.320565 1.351530 11.993253 4.057533 26 C 3.731523 7.950527 9.767505 4.820270 6.767900 27 C 2.814648 6.664980 8.758865 4.822745 5.556633 28 C 4.861068 8.834296 10.739951 3.501491 7.865024 29 C 4.195752 7.693193 9.828321 3.503690 6.846324 30 C 5.051555 8.723363 10.772365 2.586546 7.903960 31 C 6.444539 9.869385 11.943040 1.159134 9.221526 32 H 3.318407 4.921457 5.907282 10.901195 2.133795 33 H 2.983598 2.711941 4.198173 9.398814 2.148316 34 H 3.948010 3.294560 3.911826 10.978573 2.193774 35 H 2.718300 5.308206 7.079382 9.188227 2.805301 36 H 4.009937 5.448551 6.768675 10.943992 2.747712 37 H 3.225475 6.382628 7.832365 10.058908 3.485065 38 H 3.771871 2.024620 4.126168 9.658217 1.926766 39 H 5.186279 3.568058 4.906323 11.371195 2.703085 40 H 7.562353 5.763748 5.177814 14.987359 4.705402 41 H 7.497680 5.195352 5.611241 13.830298 4.698548 42 H 6.360680 3.221403 2.146714 12.972878 3.912059 43 H 3.347149 7.273246 8.611662 7.729908 5.745988 44 H 7.220656 2.096426 2.142850 12.235991 4.891906 45 H 4.092258 8.317145 9.970047 5.620736 7.052043 46 H 2.429819 5.952300 8.106694 5.641594 4.783941 47 H 5.825499 9.764302 11.602585 3.480166 8.838624 48 H 4.822833 7.867038 10.067336 3.484238 7.180213 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480401 0.000000 16 C 3.169649 3.064036 1.389536 3.858305 4.479688 17 C 3.531872 3.652835 1.392085 3.569163 4.867827 18 C 3.658556 4.376081 5.854066 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869308 5.811212 20 C 4.705964 4.807706 2.431211 4.633205 6.121453 21 C 4.792491 2.524273 3.430221 5.995457 5.367906 22 C 3.902427 4.461876 6.132111 4.768148 2.429738 23 C 5.048241 5.069985 2.784825 5.167896 6.493157 24 C 4.915217 5.508059 6.981466 5.285540 3.572004 25 C 5.581861 3.462035 4.001975 6.490047 6.151605 26 C 6.145263 6.625456 8.270996 6.570169 4.715964 27 C 5.181856 5.786595 6.988456 5.292981 4.101436 28 C 7.329153 7.760183 9.367132 7.627596 5.958360 29 C 6.539214 7.055064 8.251950 6.554654 5.483143 30 C 7.503373 7.952828 9.363898 7.625704 6.284008 31 C 8.874733 9.279169 10.659621 8.923498 7.692765 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616017 34 H 2.714708 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148588 3.528801 1.086877 2.711539 36 H 2.164087 4.222811 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728595 38 H 3.215682 2.421215 2.687095 3.747319 3.731807 39 H 3.705786 3.898965 2.123131 3.542359 4.879645 40 H 5.157656 5.039499 3.415598 5.665194 6.461242 41 H 5.579984 5.722160 3.413909 5.319245 6.970774 42 H 4.941492 2.860347 3.750659 6.231086 5.504986 43 H 4.934606 5.319146 7.125324 5.813649 3.485945 44 H 6.436955 4.441599 4.785244 7.210740 7.007645 45 H 6.334625 6.780191 8.538485 6.894205 4.845175 46 H 4.521983 5.207585 6.144346 4.512466 3.688532 47 H 8.268995 8.651627 10.348432 8.608267 6.854204 48 H 6.997462 7.504677 8.500769 6.866460 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740134 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077303 2.420073 0.000000 21 C 3.401715 4.188876 6.810075 4.132196 4.811310 22 C 6.622008 7.215991 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873377 7.707104 1.466546 9.218340 9.076060 25 C 4.522076 4.152401 7.324302 5.119995 4.785245 26 C 9.082689 9.060442 2.503789 10.443883 10.427437 27 C 8.062456 7.476704 2.472042 9.353543 8.844244 28 C 10.269841 10.044238 3.769026 11.621622 11.421972 29 C 9.376137 8.636405 3.748345 10.648636 9.991184 30 C 10.406910 9.859912 4.259135 11.720186 11.229668 31 C 11.747973 11.072223 5.686526 13.045315 12.430084 32 H 2.760757 3.816057 4.307098 3.974604 4.780517 33 H 4.116629 4.454890 3.600494 5.440116 5.705875 34 H 2.947706 4.203567 4.620006 4.235615 5.206028 35 H 4.577518 3.790583 4.033221 5.596524 4.954529 36 H 3.410556 2.925409 5.315526 4.185839 3.783060 37 H 4.577635 4.560718 4.306408 5.530250 5.511782 38 H 3.955557 2.861754 4.878233 5.004392 4.169969 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836266 3.390063 1.079580 42 H 3.337465 4.694721 7.037925 4.003442 5.209357 43 H 7.533536 8.247662 2.209210 8.877613 9.507127 44 H 5.391185 4.668296 8.064582 5.860721 5.183898 45 H 9.207914 9.454698 2.733980 10.574553 10.798417 46 H 7.297945 6.518283 2.654316 8.542107 7.872347 47 H 11.200137 11.071678 4.642962 12.561957 12.449132 48 H 9.711873 8.716102 4.613208 10.926824 10.034016 21 22 23 24 25 21 C 0.000000 22 C 6.779098 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855576 2.533940 9.729637 0.000000 25 C 2.084465 7.646390 5.213778 8.082025 0.000000 26 C 8.894170 3.025430 11.029766 1.398348 9.194403 27 C 8.061363 3.762845 9.671662 1.398261 7.945401 28 C 9.963823 4.404579 12.121822 2.416876 10.058854 29 C 9.225621 4.943090 10.895429 2.416971 8.927120 30 C 10.118827 5.206623 12.066176 2.792830 9.941465 31 C 11.367676 6.610790 13.329297 4.220242 11.045817 32 H 4.770654 4.224788 4.817999 5.677295 5.910542 33 H 3.242814 3.771050 6.090845 4.616646 3.878311 34 H 2.644687 4.384652 5.191430 5.897548 4.125513 35 H 6.310061 4.835078 5.723787 4.810859 6.487527 36 H 5.977613 5.788437 4.313070 6.336924 6.423139 37 H 6.866267 4.695714 5.916855 5.335822 7.509461 38 H 3.744258 5.583451 5.056317 5.568238 3.225021 39 H 4.677003 7.180479 3.364922 7.309985 4.235167 40 H 4.579963 8.490241 2.155678 9.945891 5.813363 41 H 5.646060 9.351302 2.135780 9.736813 5.299488 42 H 1.077184 6.804305 4.890069 8.198341 3.140979 43 H 7.494789 1.076210 9.760310 2.939980 8.429546 44 H 3.124942 8.495840 5.741652 8.693362 1.076915 45 H 9.011417 2.729673 11.279772 2.155525 9.531946 46 H 7.459965 4.019058 8.763193 2.137852 7.239122 47 H 10.810571 5.065860 13.112109 3.397103 10.963969 48 H 9.577668 5.880654 11.040701 3.397269 9.060528 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364350 33 H 5.683058 4.930870 6.780143 6.161328 6.991121 34 H 6.904063 6.389542 8.132983 7.699910 8.489154 35 H 6.154080 4.566833 7.078242 5.745381 6.907979 36 H 7.641039 6.261797 8.679120 7.487922 8.616828 37 H 6.509858 5.479109 7.585269 6.717471 7.680345 38 H 6.877179 5.237943 7.731414 6.311434 7.489407 39 H 8.691695 6.901299 9.567392 7.968615 9.250529 40 H 11.114508 10.187394 12.340975 11.509908 12.527424 41 H 11.112881 9.373167 12.032940 10.440345 11.731633 42 H 9.171225 8.561847 10.321322 9.782378 10.604357 43 H 2.918818 4.306082 4.251697 5.305731 5.288018 44 H 9.808520 8.415204 10.570414 9.286815 10.335018 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306434 3.327110 0.000000 34 H 9.856703 2.570082 1.773805 0.000000 35 H 8.143552 3.051623 4.220270 4.676700 0.000000 36 H 9.884980 2.508026 4.710711 4.521310 1.771462 37 H 8.978644 2.481898 4.887175 4.824643 1.768657 38 H 8.657720 4.021543 2.529932 3.476781 3.440754 39 H 10.394512 4.259552 4.486743 4.652160 3.443406 40 H 13.879127 4.514130 6.118357 4.702427 6.482704 41 H 12.867575 5.747770 6.554955 6.208620 5.499046 42 H 11.900121 4.686926 3.637226 2.543453 6.701529 43 H 6.622183 5.159572 4.588946 5.145640 5.893029 44 H 11.350375 6.844941 4.764528 5.173377 7.097589 45 H 4.571778 6.839152 5.867944 6.892891 6.635797 46 H 4.588670 5.532921 4.465493 5.913630 3.687744 47 H 2.665194 8.940582 7.656413 8.957665 8.102592 48 H 2.666931 8.006106 6.664070 8.250532 5.947605 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028827 4.587632 2.402010 0.000000 40 H 5.014951 6.205162 5.974234 4.938198 0.000000 41 H 4.424306 6.190702 4.727868 2.497203 4.284116 42 H 6.213502 6.991146 4.555047 5.339316 4.215662 43 H 6.831304 5.669617 6.558439 8.232410 9.326655 44 H 7.099122 8.263964 3.743661 4.595559 6.582404 45 H 7.974361 6.750610 7.385377 9.197511 11.157805 46 H 5.407363 4.835804 4.356482 5.888433 9.426312 47 H 9.672796 8.510460 8.749146 10.620537 13.244713 48 H 7.710246 7.102923 6.418348 7.943975 11.844303 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389994 7.450768 0.000000 44 H 5.499768 4.153195 9.282425 0.000000 45 H 11.556344 9.167779 2.261190 10.223986 0.000000 46 H 8.355407 8.021584 4.768576 7.681535 4.279781 47 H 13.081439 11.122943 4.704103 11.483379 2.451529 48 H 10.377551 10.221874 6.322818 9.308979 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685582025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287252698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2507 2058. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000446 -0.000003896 -0.000002112 2 9 0.000000223 -0.000003744 -0.000001394 3 9 0.000000377 -0.000000427 -0.000001654 4 8 -0.000000051 0.000001577 0.000000498 5 7 -0.000000921 -0.000001939 0.000002699 6 7 0.000000427 0.000000014 -0.000001245 7 7 -0.000001063 -0.000000397 0.000003888 8 7 -0.000001648 -0.000002727 0.000004699 9 7 -0.000000302 0.000005658 0.000001914 10 6 -0.000000008 -0.000000402 -0.000000185 11 6 0.000000509 -0.000000698 -0.000002183 12 6 -0.000000504 -0.000001929 0.000001214 13 6 0.000000139 -0.000000361 -0.000000690 14 6 0.000000954 0.000001104 -0.000003408 15 6 0.000000419 -0.000000741 -0.000001722 16 6 0.000000299 -0.000002060 -0.000001127 17 6 0.000000196 0.000001295 -0.000000369 18 6 0.000000210 -0.000000693 -0.000001126 19 6 0.000000256 -0.000002155 -0.000001522 20 6 0.000000298 0.000001322 -0.000000749 21 6 -0.000000785 -0.000003098 0.000003631 22 6 0.000000208 -0.000002229 -0.000001360 23 6 0.000000318 -0.000000379 -0.000001406 24 6 0.000000172 0.000000707 -0.000000411 25 6 -0.000001066 -0.000000534 0.000005242 26 6 -0.000000033 0.000000068 -0.000000351 27 6 -0.000000001 0.000002649 0.000000229 28 6 -0.000000069 0.000001234 0.000000485 29 6 -0.000000201 0.000004001 0.000000643 30 6 -0.000000131 0.000003288 0.000000831 31 6 0.000000292 0.000004677 0.000001219 32 1 0.000000589 -0.000002071 -0.000002769 33 1 -0.000000539 -0.000001724 0.000001696 34 1 -0.000000339 -0.000003455 0.000000594 35 1 0.000000822 0.000002359 -0.000002789 36 1 0.000001008 0.000001373 -0.000003677 37 1 0.000001276 0.000000754 -0.000004816 38 1 -0.000000406 0.000001465 0.000001847 39 1 0.000000095 0.000002623 0.000000046 40 1 0.000000333 -0.000003498 -0.000001958 41 1 0.000000270 0.000002654 -0.000000582 42 1 -0.000000942 -0.000004674 0.000002714 43 1 0.000000158 -0.000003458 -0.000001334 44 1 -0.000001593 0.000000354 0.000006163 45 1 0.000000135 -0.000001442 -0.000000758 46 1 0.000000143 0.000003223 0.000000057 47 1 0.000000029 0.000000809 0.000000324 48 1 -0.000000001 0.000005523 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000083 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= -3.23D-11 DEPred=-9.35D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00182 0.00251 0.00349 0.00410 0.00585 Eigenvalues --- 0.00839 0.00959 0.01109 0.01486 0.01594 Eigenvalues --- 0.01766 0.01853 0.01929 0.02107 0.02119 Eigenvalues --- 0.02180 0.02187 0.02201 0.02223 0.02227 Eigenvalues --- 0.02238 0.02245 0.02255 0.02279 0.02290 Eigenvalues --- 0.02291 0.02317 0.02321 0.02331 0.02423 Eigenvalues --- 0.02528 0.02599 0.02842 0.03107 0.04027 Eigenvalues --- 0.04926 0.05157 0.05564 0.05603 0.05682 Eigenvalues --- 0.05764 0.05905 0.06085 0.06384 0.06858 Eigenvalues --- 0.07908 0.08314 0.08561 0.09342 0.12977 Eigenvalues --- 0.14849 0.15299 0.15660 0.15984 0.15998 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16012 Eigenvalues --- 0.16021 0.16076 0.16269 0.16902 0.17250 Eigenvalues --- 0.17950 0.19351 0.20420 0.21910 0.22086 Eigenvalues --- 0.22336 0.22997 0.23244 0.24003 0.24128 Eigenvalues --- 0.24524 0.24863 0.24920 0.25000 0.25102 Eigenvalues --- 0.25216 0.25634 0.25957 0.26011 0.27622 Eigenvalues --- 0.28492 0.28549 0.29688 0.30447 0.32207 Eigenvalues --- 0.32815 0.33599 0.34226 0.34822 0.34974 Eigenvalues --- 0.35000 0.35123 0.35310 0.35313 0.35882 Eigenvalues --- 0.35913 0.35947 0.35982 0.36043 0.36110 Eigenvalues --- 0.36142 0.36196 0.36444 0.36547 0.36596 Eigenvalues --- 0.37201 0.41381 0.42174 0.42924 0.43314 Eigenvalues --- 0.43807 0.44127 0.45074 0.46172 0.46686 Eigenvalues --- 0.46988 0.47293 0.47802 0.48106 0.48415 Eigenvalues --- 0.49087 0.49233 0.49662 0.51266 0.52972 Eigenvalues --- 0.53730 0.54439 0.55736 0.57136 0.60692 Eigenvalues --- 0.63851 0.66293 1.29062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.29570733D-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= 1.81642291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83400 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92196 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 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2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 0.00000 0.00000 2.21519 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 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D29 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D30 -0.90735 0.00000 0.00000 0.00001 0.00001 -0.90734 D31 1.24258 -0.00000 0.00000 0.00001 0.00001 1.24259 D32 -2.99008 0.00000 0.00000 0.00001 0.00001 -2.99007 D33 -2.96869 -0.00000 0.00000 0.00001 0.00001 -2.96869 D34 -0.81876 -0.00000 0.00000 0.00001 0.00001 -0.81875 D35 1.23176 0.00000 0.00000 0.00001 0.00001 1.23177 D36 1.18739 0.00000 0.00000 0.00001 0.00001 1.18740 D37 -2.94586 -0.00000 0.00000 0.00000 0.00000 -2.94585 D38 -0.89534 0.00000 0.00000 0.00001 0.00001 -0.89533 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89685 -0.00000 0.00000 0.00000 0.00000 -2.89685 D42 -2.94914 -0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25175 0.00000 0.00000 0.00000 0.00000 1.25176 D44 -0.85137 -0.00000 0.00000 0.00000 0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 0.00000 0.00000 -2.91705 D47 1.26301 -0.00000 0.00000 0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D49 0.11021 0.00000 0.00000 0.00001 0.00001 0.11021 D50 1.19110 0.00000 0.00000 0.00000 0.00000 1.19110 D51 -1.94835 0.00000 0.00000 0.00001 0.00001 -1.94835 D52 -0.92965 -0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21408 -0.00000 0.00000 0.00001 0.00001 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 -0.00000 0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 -0.00000 0.00000 0.00000 0.00000 -3.13398 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85417 0.00000 0.00000 0.00003 0.00003 1.85420 D64 -1.27731 0.00000 0.00000 0.00003 0.00003 -1.27728 D65 -2.27060 0.00000 0.00000 0.00003 0.00003 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0.00000 -0.00000 -0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D87 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03552 0.00000 0.00000 0.00007 0.00007 -3.03545 D90 0.10632 0.00000 0.00000 0.00008 0.00008 0.10639 D91 0.11186 0.00000 0.00000 0.00008 0.00008 0.11195 D92 -3.02948 0.00000 0.00000 0.00008 0.00008 -3.02940 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00001 0.00001 0.01256 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00001 -0.00001 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00001 -0.00001 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.017785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591649 2.605007 2 9 0 -3.552937 -0.920432 1.743608 3 9 0 -6.929929 -0.948417 -1.487206 4 8 0 -0.781895 0.294385 -1.226500 5 7 0 -2.161030 1.985840 0.795407 6 7 0 1.557117 -1.052904 0.243450 7 7 0 -1.950152 2.721885 -0.316307 8 7 0 -3.767395 3.465816 0.787280 9 7 0 8.635588 0.817465 -1.739840 10 6 0 -1.499671 -0.194231 -0.122510 11 6 0 -0.867844 -1.558432 0.270560 12 6 0 -1.360705 0.809227 1.041884 13 6 0 -2.968093 -0.399483 -0.485013 14 6 0 -0.773118 -2.485106 -0.938195 15 6 0 0.485775 -1.379705 0.890919 16 6 0 -3.928621 -0.755486 0.453846 17 6 0 -3.409843 -0.237403 -1.795161 18 6 0 2.648438 -0.944565 1.073031 19 6 0 -5.262025 -0.945808 0.152899 20 6 0 -4.739064 -0.419198 -2.150564 21 6 0 -3.254279 2.433119 1.428286 22 6 0 2.387833 -1.199277 2.392000 23 6 0 -5.642920 -0.770314 -1.165480 24 6 0 3.942541 -0.573195 0.491539 25 6 0 -2.938389 3.596712 -0.272084 26 6 0 5.117096 -0.566074 1.250318 27 6 0 4.007904 -0.215410 -0.858591 28 6 0 6.324077 -0.208113 0.682050 29 6 0 5.210701 0.143361 -1.437209 30 6 0 6.377850 0.149785 -0.668837 31 6 0 7.623576 0.518370 -1.260294 32 1 0 -1.528130 -1.995595 1.020889 33 1 0 -0.314370 1.100773 1.115747 34 1 0 -1.681929 0.381194 1.986594 35 1 0 -0.089575 -2.061833 -1.669570 36 1 0 -1.750892 -2.614214 -1.399418 37 1 0 -0.400419 -3.461586 -0.634092 38 1 0 -1.004111 1.236099 -1.314570 39 1 0 -2.679878 0.031732 -2.543816 40 1 0 -5.973353 -1.216738 0.917419 41 1 0 -5.075844 -0.292651 -3.168433 42 1 0 -3.625305 1.984714 2.334707 43 1 0 3.061755 -1.176734 3.230778 44 1 0 -3.056454 4.353965 -1.028638 45 1 0 5.093253 -0.849867 2.293094 46 1 0 3.098759 -0.222707 -1.441231 47 1 0 7.227973 -0.206544 1.273726 48 1 0 5.254301 0.420045 -2.480699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532024 4.239811 6.277806 0.000000 5 N 4.945846 3.359004 6.046701 2.975087 0.000000 6 N 2.557870 5.327352 8.662335 3.073584 4.833553 7 N 5.861051 4.480920 6.296054 2.843595 1.349866 8 N 7.011113 4.494411 5.887305 4.798593 2.184217 9 N 9.332588 12.795109 15.667402 9.445957 11.151660 10 C 3.793008 2.868042 5.649681 1.404544 2.456151 11 C 2.832065 3.128360 6.341194 2.383592 3.809155 12 C 3.549718 2.879239 6.364108 2.397009 1.444192 13 C 4.968308 2.362241 4.123332 2.410543 2.824994 14 C 3.953183 4.167453 6.369391 2.794418 4.992097 15 C 1.745063 4.153216 7.799625 2.982118 4.282708 16 C 5.203668 1.353452 3.579491 3.718559 3.279621 17 C 6.194924 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237572 9.914633 4.311615 5.638734 19 C 6.511298 2.334948 2.339200 4.848958 4.315501 20 C 7.345610 4.101550 2.349470 4.125807 4.594476 21 C 5.787885 3.381558 5.783190 4.211266 1.340071 22 C 1.711849 5.982551 10.096131 5.037038 5.778082 23 C 7.454660 3.585159 1.338515 4.976633 4.854382 24 C 3.973770 7.607263 11.057434 5.101436 6.625298 25 C 6.977981 4.984504 6.169855 4.057924 2.082963 26 C 4.699760 8.691281 12.360058 6.455471 7.725951 27 C 4.959935 8.027130 10.980376 4.830882 6.755513 28 C 6.070186 9.959403 13.450740 7.374951 8.764891 29 C 6.275318 9.383528 12.189724 5.998200 7.919704 30 C 6.752023 10.275494 13.378071 7.182886 8.855934 31 C 8.175699 11.662247 14.628994 8.408522 10.105339 32 H 2.792024 2.403776 6.047029 3.294182 4.037725 33 H 3.250952 3.868823 7.398660 2.520905 2.072707 34 H 3.180754 2.292148 6.432469 3.337899 2.055080 35 H 4.378743 4.994743 6.932777 2.495472 5.172107 36 H 4.823055 3.999360 5.441049 3.070636 5.113312 37 H 3.908724 4.695667 7.048286 3.821491 5.900650 38 H 5.136590 4.527648 6.318008 0.971577 2.520431 39 H 6.388169 4.477818 4.487767 2.325219 3.903607 40 H 6.927740 2.574646 2.601780 5.816452 4.980482 41 H 8.293888 5.180879 2.587313 4.749075 5.422148 42 H 5.646033 2.965554 5.842159 4.860493 2.124511 43 H 2.444681 6.784653 11.051935 6.066727 6.573461 44 H 7.932878 5.979223 6.582503 4.657569 3.120407 45 H 4.431693 8.663920 12.603860 6.943646 7.931514 46 H 4.881835 7.407771 10.055016 3.920837 6.127446 47 H 6.771007 10.814732 14.443660 8.405953 9.653429 48 H 7.094598 9.859466 12.301023 6.166397 8.256615 6 7 8 9 10 6 N 0.000000 7 N 5.182981 0.000000 8 N 7.004642 2.252489 0.000000 9 N 7.585279 10.849477 12.931901 0.000000 10 C 3.196123 2.957063 4.400708 10.313232 0.000000 11 C 2.477243 4.453866 5.823870 10.000091 1.553948 12 C 3.552283 2.418759 3.593667 10.376123 1.543390 13 C 4.629811 3.287491 4.147065 11.734605 1.526368 14 C 2.979511 5.374468 6.881601 10.003668 2.537977 15 C 1.293751 4.920790 6.448199 8.841261 2.524754 16 C 5.497823 4.074258 4.237518 12.850906 2.558709 17 C 5.430624 3.615949 4.528871 12.091659 2.539366 18 C 1.375108 6.043190 7.790765 6.845653 4.381680 19 C 6.820585 4.963933 4.700935 14.136309 3.846561 20 C 6.765706 4.583550 4.966730 13.437981 3.828483 21 C 6.058525 2.197211 1.319332 12.410330 3.519459 22 C 2.308199 6.444265 7.888285 7.757176 4.737675 23 C 7.342035 5.152968 5.027491 14.377994 4.311168 24 C 2.445796 6.799559 8.708857 5.379374 5.489840 25 C 6.488011 1.320565 1.351531 11.993143 4.057528 26 C 3.731519 7.950534 9.767534 4.820271 6.767904 27 C 2.814649 6.664849 8.758744 4.822746 5.556586 28 C 4.861064 8.834279 10.739955 3.501492 7.865020 29 C 4.195752 7.693050 9.828187 3.503691 6.846276 30 C 5.051553 8.723279 10.772294 2.586547 7.903933 31 C 6.444537 9.869288 11.942956 1.159134 9.221495 32 H 3.318408 4.921464 5.907274 10.901197 2.133795 33 H 2.983570 2.711930 4.198178 9.398744 2.148314 34 H 3.947988 3.294561 3.911830 10.978515 2.193776 35 H 2.718305 5.308204 7.079363 9.188240 2.805299 36 H 4.009941 5.448558 6.768655 10.944006 2.747712 37 H 3.225489 6.382630 7.832351 10.058945 3.485065 38 H 3.771850 2.024619 4.126154 9.658153 1.926767 39 H 5.186271 3.568083 4.906305 11.371170 2.703085 40 H 7.562345 5.763763 5.177789 14.987333 4.705401 41 H 7.497673 5.195382 5.611219 13.830278 4.698547 42 H 6.360659 3.221402 2.146714 12.972813 3.912038 43 H 3.347148 7.273257 8.611692 7.729908 5.745995 44 H 7.220628 2.096426 2.142850 12.235868 4.891904 45 H 4.092251 8.317208 9.970139 5.620737 7.052067 46 H 2.429822 5.952106 8.106511 5.641596 4.783867 47 H 5.825495 9.764317 11.602627 3.480166 8.838630 48 H 4.822834 7.866841 10.067144 3.484239 7.180147 11 12 13 14 15 11 C 0.000000 12 C 2.538437 0.000000 13 C 2.514975 2.525092 0.000000 14 C 1.526036 3.888264 3.061554 0.000000 15 C 1.499691 2.867700 3.844896 2.480399 0.000000 16 C 3.169649 3.064035 1.389536 3.858311 4.479685 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376069 5.854061 4.257387 2.213509 19 C 4.438241 4.369295 2.442853 4.869313 5.811208 20 C 4.705958 4.807709 2.431211 4.633199 6.121448 21 C 4.792482 2.524274 3.430197 5.995443 5.367904 22 C 3.902427 4.461887 6.132114 4.768141 2.429738 23 C 5.048237 5.069987 2.784825 5.167895 6.493153 24 C 4.915215 5.508030 6.981454 5.285546 3.572002 25 C 5.581858 3.462034 4.001974 6.490040 6.151602 26 C 6.145259 6.625466 8.270998 6.570152 4.715962 27 C 5.181854 5.786506 6.988418 5.293018 4.101435 28 C 7.329148 7.760176 9.367128 7.627587 5.958358 29 C 6.539211 7.054974 8.251910 6.554689 5.483141 30 C 7.503370 7.952777 9.363874 7.625717 6.284006 31 C 8.874730 9.279112 10.659595 8.923513 7.692763 32 H 1.090909 2.809892 2.624654 2.155847 2.109982 33 H 2.844652 1.088702 3.443174 4.157843 2.616018 34 H 2.714711 1.085759 2.893530 4.194759 3.000035 35 H 2.150168 4.148583 3.528803 1.086877 2.711537 36 H 2.164088 4.222813 2.687517 1.088777 3.431083 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215682 2.421210 2.687102 3.747317 3.731806 39 H 3.705779 3.898969 2.123131 3.542347 4.879643 40 H 5.157655 5.039498 3.415598 5.665201 6.461238 41 H 5.579977 5.722164 3.413908 5.319236 6.970769 42 H 4.941475 2.860345 3.750619 6.231063 5.504981 43 H 4.934606 5.319159 7.125328 5.813642 3.485945 44 H 6.436953 4.441598 4.785248 7.210734 7.007642 45 H 6.334618 6.780243 8.538503 6.894168 4.845171 46 H 4.521983 5.207453 6.144289 4.512530 3.688530 47 H 8.268990 8.651643 10.348437 8.608246 6.854202 48 H 6.997461 7.504555 8.500714 6.866513 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365496 0.000000 18 C 6.608846 6.740131 0.000000 19 C 1.380130 2.779812 7.963797 0.000000 20 C 2.748247 1.387872 8.077299 2.420073 0.000000 21 C 3.401687 4.188854 6.810068 4.132167 4.811286 22 C 6.622008 7.215994 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589989 1.383475 1.382255 24 C 7.873364 7.707095 1.466545 9.218328 9.076050 25 C 4.522075 4.152405 7.324286 5.119999 4.785254 26 C 9.082689 9.060445 2.503789 10.443882 10.427438 27 C 8.062420 7.476672 2.472040 9.353512 8.844217 28 C 10.269835 10.044234 3.769026 11.621616 11.421968 29 C 9.376099 8.636370 3.748344 10.648602 9.991154 30 C 10.406887 9.859892 4.259134 11.720165 11.229650 31 C 11.747946 11.072200 5.686526 13.045292 12.430063 32 H 2.760754 3.816048 4.307099 3.974598 4.780506 33 H 4.116628 4.454891 3.600481 5.440116 5.705876 34 H 2.947708 4.203572 4.619990 4.235618 5.206033 35 H 4.577523 3.790580 4.033220 5.596530 4.954528 36 H 3.410567 2.925399 5.315527 4.185848 3.783052 37 H 4.577641 4.560710 4.306412 5.530254 5.511774 38 H 3.955561 2.861769 4.878222 5.004400 4.169984 39 H 3.341415 1.079707 6.513500 3.859449 2.144349 40 H 2.146760 3.858597 8.627489 1.078833 3.401773 41 H 3.827694 2.159742 8.836262 3.390063 1.079579 42 H 3.337414 4.694682 7.037922 4.003386 5.209310 43 H 7.533536 8.247666 2.209210 8.877612 9.507128 44 H 5.391189 4.668307 8.064565 5.860731 5.183915 45 H 9.207929 9.454712 2.733980 10.574565 10.798427 46 H 7.297893 6.518234 2.654314 8.542062 7.872307 47 H 11.200140 11.071682 4.642962 12.561959 12.449134 48 H 9.711822 8.716053 4.613207 10.926779 10.033975 21 22 23 24 25 21 C 0.000000 22 C 6.779121 0.000000 23 C 4.763949 8.793900 0.000000 24 C 7.855549 2.533940 9.729627 0.000000 25 C 2.084464 7.646405 5.213786 8.081983 0.000000 26 C 8.894198 3.025435 11.029766 1.398347 9.194419 27 C 8.061255 3.762841 9.671634 1.398261 7.945267 28 C 9.963829 4.404583 12.121818 2.416876 10.058845 29 C 9.225505 4.943086 10.895399 2.416971 8.926972 30 C 10.118767 5.206623 12.066157 2.792830 9.941380 31 C 11.367605 6.610791 13.329276 4.220242 11.045717 32 H 4.770647 4.224788 4.817989 5.677295 5.910542 33 H 3.242822 3.771068 6.090846 4.616611 3.878307 34 H 2.644691 4.384656 5.191435 5.897518 4.125515 35 H 6.310045 4.835071 5.723790 4.810863 6.487515 36 H 5.977596 5.788432 4.313071 6.336928 6.423133 37 H 6.866256 4.695703 5.916852 5.335836 7.509455 38 H 3.744245 5.583458 5.056329 5.568209 3.225012 39 H 4.676985 7.180484 3.364923 7.309976 4.235172 40 H 4.579935 8.490237 2.155679 9.945878 5.813366 41 H 5.646038 9.351303 2.135780 9.736805 5.299500 42 H 1.077185 6.804330 4.890016 8.198321 3.140979 43 H 7.494819 1.076210 9.760309 2.939979 8.429565 44 H 3.124941 8.495853 5.741669 8.693317 1.076915 45 H 9.011503 2.729683 11.279782 2.155525 9.532025 46 H 7.459801 4.019050 8.763153 2.137852 7.238924 47 H 10.810611 5.065867 13.112110 3.397103 10.963996 48 H 9.577503 5.880649 11.040660 3.397268 9.060318 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711183 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683072 4.930761 6.780137 6.161220 6.991061 34 H 6.904068 6.389462 8.132973 7.699827 8.489105 35 H 6.154061 4.566870 7.078229 5.745415 6.907989 36 H 7.641023 6.261828 8.679110 7.487951 8.616837 37 H 6.509835 5.479176 7.585259 6.717537 7.680374 38 H 6.877184 5.237853 7.731403 6.311340 7.489353 39 H 8.691698 6.901267 9.567389 7.968580 9.250509 40 H 11.114506 10.187363 12.340969 11.509874 12.527402 41 H 11.112882 9.373143 12.032937 10.440318 11.731617 42 H 9.171259 8.561751 10.321336 9.782276 10.604308 43 H 2.918827 4.306075 4.251704 5.305726 5.288018 44 H 9.808534 8.415061 10.570401 9.286655 10.334925 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389364 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142088 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306368 3.327117 0.000000 34 H 9.856648 2.570090 1.773805 0.000000 35 H 8.143565 3.051623 4.220261 4.676699 0.000000 36 H 9.884992 2.508027 4.710709 4.521317 1.771463 37 H 8.978678 2.481900 4.887173 4.824647 1.768657 38 H 8.657659 4.021543 2.529920 3.476778 3.440750 39 H 10.394489 4.259542 4.486744 4.652165 3.443398 40 H 13.879103 4.514125 6.118356 4.702429 6.482711 41 H 12.867556 5.747757 6.554957 6.208625 5.499043 42 H 11.900063 4.686909 3.637239 2.543456 6.701505 43 H 6.622183 5.159573 4.588967 5.145646 5.893021 44 H 11.350263 6.844942 4.764521 5.173379 7.097579 45 H 4.571779 6.839146 5.868009 6.892935 6.635757 46 H 4.588671 5.532926 4.465331 5.913514 3.687817 47 H 2.665194 8.940580 7.656433 8.957676 8.102567 48 H 2.666931 8.006110 6.663925 8.250424 5.947660 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028810 4.587619 2.402028 0.000000 40 H 5.014963 6.205169 5.974240 4.938198 0.000000 41 H 4.424293 6.190689 4.727884 2.497203 4.284116 42 H 6.213473 6.991126 4.555030 5.339284 4.215605 43 H 6.831298 5.669605 6.558447 8.232416 9.326651 44 H 7.099118 8.263959 3.743655 4.595571 6.582413 45 H 7.974326 6.750550 7.385415 9.197525 11.157816 46 H 5.407417 4.835913 4.356340 5.888384 9.426268 47 H 9.672775 8.510430 8.749155 10.620541 13.244714 48 H 7.710293 7.103018 6.418218 7.943925 11.844259 41 42 43 44 45 41 H 0.000000 42 H 6.129845 0.000000 43 H 10.389996 7.450803 0.000000 44 H 5.499790 4.153195 9.282442 0.000000 45 H 11.556353 9.167870 2.261212 10.224064 0.000000 46 H 8.355372 8.021436 4.768565 7.681327 4.279780 47 H 13.081441 11.122991 4.704114 11.483403 2.451530 48 H 10.377514 10.221727 6.322810 9.308750 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891822 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3702413822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3304084215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000137 -0.000003102 -0.000002483 2 9 0.000000100 -0.000003766 -0.000001535 3 9 0.000000413 -0.000000415 -0.000001609 4 8 0.000000319 0.000001435 0.000000242 5 7 -0.000001105 -0.000001910 0.000002792 6 7 0.000000451 0.000000475 -0.000001299 7 7 -0.000000892 -0.000000172 0.000003800 8 7 -0.000000959 -0.000002667 0.000004869 9 7 -0.000000262 0.000005625 0.000001870 10 6 -0.000000000 -0.000000568 -0.000000065 11 6 0.000000411 -0.000000387 -0.000002035 12 6 -0.000000196 -0.000002063 0.000001542 13 6 0.000000135 -0.000000333 -0.000000940 14 6 0.000000909 0.000000832 -0.000003655 15 6 0.000000382 -0.000001429 -0.000001291 16 6 -0.000000209 -0.000002278 -0.000000775 17 6 0.000000323 0.000001306 -0.000000333 18 6 -0.000000154 -0.000000619 -0.000001086 19 6 0.000000646 -0.000002097 -0.000001309 20 6 -0.000000051 0.000001231 -0.000000711 21 6 -0.000001004 -0.000003563 0.000003642 22 6 0.000000470 -0.000002763 -0.000001168 23 6 0.000000415 -0.000000319 -0.000001677 24 6 0.000000327 0.000000780 -0.000000283 25 6 -0.000001752 -0.000000443 0.000005178 26 6 0.000000366 0.000000103 -0.000000204 27 6 0.000000154 0.000002865 -0.000000433 28 6 -0.000000147 0.000001307 0.000000519 29 6 0.000000033 0.000003870 0.000000794 30 6 -0.000000012 0.000003384 0.000000461 31 6 -0.000000355 0.000004530 0.000001567 32 1 0.000000727 -0.000002063 -0.000002825 33 1 -0.000000450 -0.000001711 0.000001805 34 1 -0.000000385 -0.000003474 0.000000382 35 1 0.000000809 0.000002325 -0.000002798 36 1 0.000001044 0.000001355 -0.000003663 37 1 0.000001231 0.000000799 -0.000004811 38 1 -0.000000619 0.000001541 0.000001842 39 1 0.000000124 0.000002714 0.000000034 40 1 0.000000329 -0.000003513 -0.000001998 41 1 0.000000255 0.000002694 -0.000000640 42 1 -0.000000935 -0.000004421 0.000002695 43 1 0.000000254 -0.000003481 -0.000001301 44 1 -0.000001487 0.000000323 0.000006097 45 1 0.000000116 -0.000001385 -0.000000702 46 1 0.000000211 0.000003164 0.000000054 47 1 -0.000000041 0.000000839 0.000000398 48 1 -0.000000079 0.000005446 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000125 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= 6.37D-11 DEPred=-5.02D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00140 0.00280 0.00333 0.00371 0.00585 Eigenvalues --- 0.00832 0.00937 0.01081 0.01491 0.01592 Eigenvalues --- 0.01767 0.01851 0.01929 0.02106 0.02119 Eigenvalues --- 0.02180 0.02186 0.02204 0.02222 0.02226 Eigenvalues --- 0.02239 0.02247 0.02255 0.02277 0.02290 Eigenvalues --- 0.02296 0.02317 0.02321 0.02331 0.02420 Eigenvalues --- 0.02528 0.02612 0.02877 0.03160 0.04035 Eigenvalues --- 0.04929 0.05136 0.05540 0.05595 0.05681 Eigenvalues --- 0.05767 0.05907 0.06075 0.06377 0.06831 Eigenvalues --- 0.07882 0.08338 0.08558 0.09340 0.12990 Eigenvalues --- 0.15096 0.15266 0.15674 0.15988 0.15999 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16020 0.16076 0.16265 0.16877 0.17300 Eigenvalues --- 0.18063 0.19364 0.20415 0.22075 0.22157 Eigenvalues --- 0.22336 0.23036 0.23286 0.24035 0.24117 Eigenvalues --- 0.24529 0.24885 0.24933 0.25029 0.25099 Eigenvalues --- 0.25225 0.25627 0.25969 0.26084 0.27689 Eigenvalues --- 0.28486 0.28629 0.29676 0.30603 0.32217 Eigenvalues --- 0.32810 0.33623 0.34251 0.34875 0.34974 Eigenvalues --- 0.35008 0.35171 0.35304 0.35322 0.35887 Eigenvalues --- 0.35921 0.35950 0.35988 0.36044 0.36135 Eigenvalues --- 0.36155 0.36199 0.36451 0.36549 0.36602 Eigenvalues --- 0.37265 0.41375 0.42233 0.42923 0.43476 Eigenvalues --- 0.43782 0.44128 0.45184 0.46172 0.46823 Eigenvalues --- 0.46968 0.47291 0.47844 0.48124 0.48416 Eigenvalues --- 0.49082 0.49297 0.49660 0.51332 0.52998 Eigenvalues --- 0.53716 0.54400 0.55808 0.57172 0.60590 Eigenvalues --- 0.63817 0.66324 1.29043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.83560128D-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: 0.53246 0.46754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83400 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 -0.00000 0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 -0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92196 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 0.00000 1.89595 A36 1.98655 0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 -0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 -0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 -0.00000 -0.00000 1.92739 A55 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.604478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591623 2.605002 2 9 0 -3.552942 -0.920446 1.743598 3 9 0 -6.929926 -0.948422 -1.487224 4 8 0 -0.781896 0.294402 -1.226497 5 7 0 -2.161048 1.985835 0.795422 6 7 0 1.557122 -1.052899 0.243443 7 7 0 -1.950189 2.721881 -0.316294 8 7 0 -3.767405 3.465820 0.787331 9 7 0 8.635608 0.817420 -1.739844 10 6 0 -1.499673 -0.194225 -0.122511 11 6 0 -0.867840 -1.558425 0.270552 12 6 0 -1.360716 0.809225 1.041891 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773112 -2.485094 -0.938206 15 6 0 0.485778 -1.379695 0.890912 16 6 0 -3.928624 -0.755493 0.453837 17 6 0 -3.409842 -0.237395 -1.795167 18 6 0 2.648441 -0.944555 1.073026 19 6 0 -5.262026 -0.945817 0.152885 20 6 0 -4.739061 -0.419193 -2.150575 21 6 0 -3.254281 2.433120 1.428325 22 6 0 2.387833 -1.199255 2.391996 23 6 0 -5.642918 -0.770317 -1.165495 24 6 0 3.942548 -0.573193 0.491534 25 6 0 -2.938421 3.596714 -0.272050 26 6 0 5.117093 -0.566031 1.250328 27 6 0 4.007924 -0.215460 -0.858610 28 6 0 6.324078 -0.208082 0.682060 29 6 0 5.210724 0.143298 -1.437227 30 6 0 6.377864 0.149763 -0.668840 31 6 0 7.623593 0.518335 -1.260297 32 1 0 -1.528124 -1.995594 1.020880 33 1 0 -0.314383 1.100777 1.115760 34 1 0 -1.681941 0.381183 1.986596 35 1 0 -0.089571 -2.061816 -1.669581 36 1 0 -1.750885 -2.614204 -1.399429 37 1 0 -0.400408 -3.461573 -0.634107 38 1 0 -1.004131 1.236112 -1.314568 39 1 0 -2.679875 0.031746 -2.543819 40 1 0 -5.973355 -1.216753 0.917401 41 1 0 -5.075839 -0.292641 -3.168444 42 1 0 -3.625291 1.984718 2.334755 43 1 0 3.061753 -1.176709 3.230776 44 1 0 -3.056497 4.353966 -1.028602 45 1 0 5.093240 -0.849780 2.293115 46 1 0 3.098785 -0.222788 -1.441260 47 1 0 7.227966 -0.206480 1.273748 48 1 0 5.254334 0.419941 -2.480727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945826 3.358999 6.046697 2.975090 0.000000 6 N 2.557870 5.327360 8.662339 3.073589 4.833568 7 N 5.861037 4.480906 6.296029 2.843595 1.349866 8 N 7.011088 4.494415 5.887331 4.798609 2.184216 9 N 9.332587 12.795127 15.667414 9.445976 11.151706 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549700 2.879238 6.364107 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167452 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279616 17 C 6.194919 3.606923 3.604356 2.740856 3.635023 18 C 2.534962 6.237579 9.914636 4.311615 5.638743 19 C 6.511297 2.334948 2.339200 4.848958 4.315496 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787858 3.381567 5.783219 4.211280 1.340071 22 C 1.711849 5.982554 10.096133 5.037032 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607273 11.057440 5.101443 6.625319 25 C 6.977962 4.984496 6.169848 4.057934 2.082963 26 C 4.699758 8.691284 12.360060 6.455469 7.725950 27 C 4.959936 8.027152 10.980390 4.830909 6.755571 28 C 6.070184 9.959409 13.450744 7.374954 8.764900 29 C 6.275319 9.383551 12.189739 5.998228 7.919766 30 C 6.752023 10.275510 13.378081 7.182901 8.855972 31 C 8.175698 11.662264 14.629005 8.408540 10.105382 32 H 2.792024 2.403778 6.047034 3.294182 4.037722 33 H 3.250929 3.868822 7.398659 2.520907 2.072708 34 H 3.180738 2.292145 6.432466 3.337899 2.055079 35 H 4.378748 4.994743 6.932775 2.495476 5.172112 36 H 4.823059 3.999355 5.441048 3.070640 5.113312 37 H 3.908735 4.695666 7.048287 3.821493 5.900650 38 H 5.136583 4.527644 6.317994 0.971577 2.520437 39 H 6.388162 4.477818 4.487767 2.325220 3.903610 40 H 6.927742 2.574646 2.601779 5.816453 4.980476 41 H 8.293885 5.180879 2.587313 4.749076 5.422148 42 H 5.646005 2.965583 5.842213 4.860511 2.124512 43 H 2.444682 6.784656 11.051937 6.066720 6.573453 44 H 7.932861 5.979212 6.582485 4.657578 3.120407 45 H 4.431690 8.663915 12.603857 6.943634 7.931487 46 H 4.881839 7.407801 10.055034 3.920880 6.127529 47 H 6.771005 10.814734 14.443661 8.405950 9.653425 48 H 7.094600 9.859496 12.301043 6.166436 8.256698 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004657 2.252489 0.000000 9 N 7.585280 10.849542 12.931951 0.000000 10 C 3.196129 2.957058 4.400721 10.313250 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552296 2.418760 3.593668 10.376156 1.543390 13 C 4.629816 3.287476 4.147086 11.734621 1.526369 14 C 2.979508 5.374465 6.881616 10.003661 2.537978 15 C 1.293751 4.920793 6.448201 8.841262 2.524754 16 C 5.497829 4.074240 4.237533 12.850922 2.558710 17 C 5.430627 3.615932 4.528901 12.091673 2.539367 18 C 1.375108 6.043207 7.790770 6.845653 4.381684 19 C 6.820590 4.963910 4.700952 14.136324 3.846561 20 C 6.765710 4.583529 4.966763 13.437994 3.828483 21 C 6.058538 2.197211 1.319333 12.410369 3.519472 22 C 2.308199 6.444268 7.888272 7.757176 4.737673 23 C 7.342039 5.152944 5.027517 14.378007 4.311168 24 C 2.445796 6.799592 8.708874 5.379374 5.489849 25 C 6.488030 1.320565 1.351530 11.993209 4.057533 26 C 3.731521 7.950544 9.767522 4.820271 6.767904 27 C 2.814649 6.664922 8.758806 4.822746 5.556610 28 C 4.861066 8.834302 10.739956 3.501492 7.865024 29 C 4.195753 7.693131 9.828255 3.503691 6.846301 30 C 5.051555 8.723333 10.772332 2.586546 7.903948 31 C 6.444538 9.869350 11.943001 1.159134 9.221512 32 H 3.318407 4.921457 5.907280 10.901197 2.133795 33 H 2.983586 2.711941 4.198173 9.398782 2.148315 34 H 3.948000 3.294560 3.911826 10.978546 2.193774 35 H 2.718303 5.308205 7.079381 9.188236 2.805301 36 H 4.009939 5.448551 6.768674 10.944001 2.747712 37 H 3.225482 6.382628 7.832364 10.058927 3.485065 38 H 3.771868 2.024620 4.126168 9.658195 1.926766 39 H 5.186273 3.568071 4.906336 11.371184 2.703085 40 H 7.562351 5.763741 5.177801 14.987348 4.705402 41 H 7.497675 5.195362 5.611254 13.830289 4.698548 42 H 6.360669 3.221403 2.146713 12.972840 3.912058 43 H 3.347149 7.273258 8.611672 7.729907 5.745992 44 H 7.220649 2.096426 2.142850 12.235945 4.891906 45 H 4.092254 8.317191 9.970096 5.620737 7.052057 46 H 2.429821 5.952207 8.106603 5.641595 4.783904 47 H 5.825497 9.764326 11.602610 3.480167 8.838630 48 H 4.822834 7.866947 10.067241 3.484238 7.180181 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064033 1.389536 3.858310 4.479688 17 C 3.531867 3.652838 1.392085 3.569156 4.867825 18 C 3.658556 4.376077 5.854064 4.257386 2.213509 19 C 4.438243 4.369293 2.442852 4.869312 5.811212 20 C 4.705959 4.807709 2.431211 4.633199 6.121450 21 C 4.792491 2.524273 3.430221 5.995457 5.367905 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508047 6.981461 5.285543 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145261 6.625465 8.270998 6.570159 4.715963 27 C 5.181856 5.786551 6.988438 5.293002 4.101436 28 C 7.329151 7.760183 9.367132 7.627591 5.958359 29 C 6.539214 7.055020 8.251932 6.554675 5.483143 30 C 7.503372 7.952805 9.363888 7.625712 6.284007 31 C 8.874732 9.279143 10.659610 8.923507 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157845 2.616018 34 H 2.714708 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421216 2.687093 3.747318 3.731811 39 H 3.705779 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039497 3.415598 5.665200 6.461242 41 H 5.579978 5.722164 3.413909 5.319236 6.970770 42 H 4.941490 2.860346 3.750658 6.231085 5.504983 43 H 4.934606 5.319153 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785244 7.210740 7.007647 45 H 6.334620 6.780222 8.538496 6.894184 4.845172 46 H 4.521985 5.207518 6.144318 4.512503 3.688532 47 H 8.268992 8.651639 10.348437 8.608255 6.854202 48 H 6.997463 7.504616 8.500743 6.866491 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188884 6.810070 4.132191 4.811319 22 C 6.622010 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707100 1.466545 9.218335 9.076055 25 C 4.522069 4.152411 7.324300 5.119990 4.785255 26 C 9.082691 9.060444 2.503789 10.443884 10.427438 27 C 8.062440 7.476688 2.472041 9.353529 8.844231 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376120 8.636388 3.748345 10.648620 9.991170 30 C 10.406900 9.859903 4.259135 11.720177 11.229660 31 C 11.747962 11.072213 5.686526 13.045306 12.430075 32 H 2.760758 3.816051 4.307098 3.974603 4.780510 33 H 4.116627 4.454892 3.600490 5.440115 5.705877 34 H 2.947705 4.203571 4.619999 4.235615 5.206031 35 H 4.577522 3.790578 4.033221 5.596528 4.954526 36 H 3.410564 2.925400 5.315527 4.185845 3.783052 37 H 4.577641 4.560710 4.306409 5.530254 5.511775 38 H 3.955554 2.861755 4.878236 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694727 7.037919 4.003436 5.209363 43 H 7.533537 8.247663 2.209210 8.877614 9.507127 44 H 5.391178 4.668306 8.064581 5.860715 5.183908 45 H 9.207924 9.454706 2.733980 10.574561 10.798422 46 H 7.297920 6.518258 2.654315 8.542086 7.872327 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711849 8.716078 4.613208 10.926803 10.033996 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763979 8.793901 0.000000 24 C 7.855561 2.533940 9.729633 0.000000 25 C 2.084465 7.646401 5.213780 8.082012 0.000000 26 C 8.894183 3.025432 11.029767 1.398348 9.194421 27 C 8.061307 3.762843 9.671649 1.398261 7.945340 28 C 9.963826 4.404580 12.121821 2.416876 10.058861 29 C 9.225562 4.943088 10.895415 2.416971 8.927054 30 C 10.118797 5.206623 12.066168 2.792830 9.941432 31 C 11.367640 6.610790 13.329288 4.220242 11.045777 32 H 4.770653 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771060 6.090846 4.616632 3.878311 34 H 2.644686 4.384654 5.191432 5.897535 4.125513 35 H 6.310061 4.835075 5.723787 4.810862 6.487527 36 H 5.977614 5.788434 4.313069 6.336927 6.423139 37 H 6.866267 4.695708 5.916853 5.335829 7.509461 38 H 3.744258 5.583462 5.056316 5.568233 3.225022 39 H 4.677014 7.180481 3.364922 7.309980 4.235182 40 H 4.579954 8.490241 2.155678 9.945886 5.813354 41 H 5.646072 9.351302 2.135780 9.736808 5.299503 42 H 1.077184 6.804309 4.890070 8.198326 3.140979 43 H 7.494797 1.076210 9.760310 2.939979 8.429558 44 H 3.124942 8.495851 5.741654 8.693350 1.076915 45 H 9.011460 2.729677 11.279778 2.155525 9.531997 46 H 7.459881 4.019054 8.763174 2.137852 7.239027 47 H 10.810591 5.065863 13.112111 3.397103 10.963995 48 H 9.577584 5.880651 11.040681 3.397269 9.060429 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683070 4.930816 6.780145 6.161275 6.991093 34 H 6.904069 6.389502 8.132981 7.699869 8.489131 35 H 6.154071 4.566855 7.078236 5.745402 6.907986 36 H 7.641030 6.261815 8.679115 7.487940 8.616834 37 H 6.509844 5.479146 7.585263 6.717507 7.680360 38 H 6.877193 5.237905 7.731420 6.311395 7.489390 39 H 8.691697 6.901282 9.567392 7.968598 9.250520 40 H 11.114509 10.187381 12.340974 11.509893 12.527415 41 H 11.112882 9.373155 12.032939 10.440332 11.731626 42 H 9.171236 8.561795 10.321323 9.782322 10.604327 43 H 2.918822 4.306078 4.251699 5.305728 5.288017 44 H 9.808541 8.415141 10.570422 9.286746 10.334985 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306404 3.327113 0.000000 34 H 9.856677 2.570084 1.773806 0.000000 35 H 8.143561 3.051623 4.220267 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521311 1.771463 37 H 8.978662 2.481899 4.887174 4.824643 1.768657 38 H 8.657700 4.021543 2.529933 3.476782 3.440753 39 H 10.394501 4.259544 4.486747 4.652164 3.443396 40 H 13.879117 4.514131 6.118354 4.702426 6.482710 41 H 12.867567 5.747761 6.554958 6.208624 5.499040 42 H 11.900087 4.686924 3.637226 2.543452 6.701527 43 H 6.622182 5.159572 4.588957 5.145643 5.893026 44 H 11.350334 6.844941 4.764527 5.173377 7.097589 45 H 4.571779 6.839147 5.867983 6.892917 6.635776 46 H 4.588670 5.532925 4.465410 5.913571 3.687786 47 H 2.665195 8.940580 7.656428 8.957674 8.102579 48 H 2.666931 8.006110 6.663997 8.250478 5.947637 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028812 4.587620 2.402015 0.000000 40 H 5.014960 6.205170 5.974230 4.938198 0.000000 41 H 4.424295 6.190691 4.727869 2.497203 4.284116 42 H 6.213502 6.991144 4.555047 5.339325 4.215652 43 H 6.831301 5.669611 6.558450 8.232412 9.326655 44 H 7.099122 8.263964 3.743661 4.595575 6.582394 45 H 7.974341 6.750575 7.385408 9.197518 11.157813 46 H 5.407395 4.835864 4.356416 5.888407 9.426292 47 H 9.672785 8.510442 8.749163 10.620540 13.244716 48 H 7.710274 7.102976 6.418289 7.943951 11.844283 41 42 43 44 45 41 H 0.000000 42 H 6.129898 0.000000 43 H 10.389995 7.450774 0.000000 44 H 5.499784 4.153195 9.282438 0.000000 45 H 11.556349 9.167818 2.261201 10.224040 0.000000 46 H 8.355389 8.021507 4.768570 7.681436 4.279781 47 H 13.081441 11.122961 4.704107 11.483408 2.451530 48 H 10.377533 10.221797 6.322813 9.308874 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690282602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291953271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000357 -0.000003351 -0.000002053 2 9 0.000000158 -0.000003806 -0.000001437 3 9 0.000000410 -0.000000416 -0.000001658 4 8 -0.000000071 0.000001468 0.000000536 5 7 -0.000000558 -0.000002007 0.000002787 6 7 0.000000366 0.000000300 -0.000001243 7 7 -0.000001022 -0.000000229 0.000004016 8 7 -0.000001321 -0.000002316 0.000004729 9 7 -0.000000188 0.000005671 0.000001876 10 6 0.000000048 -0.000000366 -0.000000246 11 6 0.000000515 -0.000000705 -0.000002124 12 6 -0.000000419 -0.000001947 0.000001203 13 6 0.000000112 -0.000000413 -0.000000583 14 6 0.000000930 0.000001043 -0.000003432 15 6 0.000000350 -0.000001214 -0.000001802 16 6 0.000000194 -0.000002107 -0.000001149 17 6 0.000000158 0.000001311 -0.000000420 18 6 0.000000284 -0.000000529 -0.000000956 19 6 0.000000337 -0.000002142 -0.000001543 20 6 0.000000244 0.000001339 -0.000000760 21 6 -0.000001106 -0.000003237 0.000003317 22 6 0.000000272 -0.000002617 -0.000001471 23 6 0.000000309 -0.000000406 -0.000001304 24 6 0.000000100 0.000000746 -0.000000410 25 6 -0.000001483 -0.000000774 0.000005166 26 6 0.000000091 0.000000079 -0.000000364 27 6 0.000000113 0.000002708 0.000000151 28 6 0.000000018 0.000001362 0.000000194 29 6 0.000000044 0.000003964 0.000000736 30 6 -0.000000038 0.000003279 0.000000832 31 6 -0.000000261 0.000004552 0.000001452 32 1 0.000000624 -0.000001999 -0.000002802 33 1 -0.000000510 -0.000001716 0.000001700 34 1 -0.000000306 -0.000003472 0.000000618 35 1 0.000000838 0.000002360 -0.000002810 36 1 0.000001006 0.000001354 -0.000003702 37 1 0.000001271 0.000000758 -0.000004820 38 1 -0.000000405 0.000001487 0.000001874 39 1 0.000000130 0.000002657 0.000000015 40 1 0.000000339 -0.000003501 -0.000001982 41 1 0.000000276 0.000002668 -0.000000602 42 1 -0.000000957 -0.000004711 0.000002843 43 1 0.000000166 -0.000003505 -0.000001341 44 1 -0.000001554 0.000000311 0.000006218 45 1 0.000000119 -0.000001426 -0.000000710 46 1 0.000000127 0.000003198 0.000000034 47 1 -0.000000076 0.000000820 0.000000319 48 1 -0.000000033 0.000005477 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 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= -1.73D-11 DEPred=-4.60D-11 R= 3.75D-01 Trust test= 3.75D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00163 0.00265 0.00342 0.00384 0.00580 Eigenvalues --- 0.00844 0.00947 0.01106 0.01484 0.01588 Eigenvalues --- 0.01770 0.01853 0.01929 0.02108 0.02119 Eigenvalues --- 0.02180 0.02186 0.02205 0.02223 0.02226 Eigenvalues --- 0.02239 0.02245 0.02255 0.02278 0.02290 Eigenvalues --- 0.02292 0.02317 0.02321 0.02332 0.02421 Eigenvalues --- 0.02528 0.02613 0.02843 0.03115 0.04024 Eigenvalues --- 0.04928 0.05163 0.05571 0.05611 0.05681 Eigenvalues --- 0.05764 0.05915 0.06093 0.06382 0.06841 Eigenvalues --- 0.07877 0.08330 0.08580 0.09350 0.12981 Eigenvalues --- 0.15042 0.15281 0.15653 0.15986 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16022 0.16076 0.16266 0.16914 0.17278 Eigenvalues --- 0.17938 0.19367 0.20449 0.21908 0.22091 Eigenvalues --- 0.22320 0.23016 0.23264 0.24000 0.24134 Eigenvalues --- 0.24532 0.24863 0.24922 0.25006 0.25108 Eigenvalues --- 0.25222 0.25639 0.25959 0.25997 0.27650 Eigenvalues --- 0.28566 0.28621 0.29716 0.30508 0.32260 Eigenvalues --- 0.32884 0.33639 0.34236 0.34813 0.34975 Eigenvalues --- 0.35003 0.35128 0.35306 0.35317 0.35889 Eigenvalues --- 0.35918 0.35945 0.35986 0.36044 0.36109 Eigenvalues --- 0.36144 0.36204 0.36463 0.36555 0.36601 Eigenvalues --- 0.37224 0.41349 0.42197 0.42924 0.43258 Eigenvalues --- 0.43741 0.44310 0.45116 0.46185 0.46739 Eigenvalues --- 0.47027 0.47306 0.47807 0.48105 0.48424 Eigenvalues --- 0.49069 0.49275 0.49683 0.51264 0.52960 Eigenvalues --- 0.53719 0.54450 0.55787 0.57132 0.60717 Eigenvalues --- 0.63938 0.66320 1.29051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.28450235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80075 0.19925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.195406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591622 2.605005 2 9 0 -3.552942 -0.920449 1.743599 3 9 0 -6.929927 -0.948420 -1.487222 4 8 0 -0.781896 0.294398 -1.226496 5 7 0 -2.161044 1.985836 0.795419 6 7 0 1.557121 -1.052899 0.243445 7 7 0 -1.950180 2.721881 -0.316296 8 7 0 -3.767402 3.465819 0.787320 9 7 0 8.635604 0.817427 -1.739845 10 6 0 -1.499673 -0.194227 -0.122510 11 6 0 -0.867841 -1.558427 0.270555 12 6 0 -1.360714 0.809224 1.041891 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485098 -0.938202 15 6 0 0.485777 -1.379696 0.890915 16 6 0 -3.928624 -0.755495 0.453838 17 6 0 -3.409842 -0.237394 -1.795165 18 6 0 2.648440 -0.944555 1.073027 19 6 0 -5.262026 -0.945818 0.152886 20 6 0 -4.739061 -0.419191 -2.150573 21 6 0 -3.254282 2.433119 1.428317 22 6 0 2.387833 -1.199257 2.391998 23 6 0 -5.642919 -0.770315 -1.165493 24 6 0 3.942547 -0.573192 0.491535 25 6 0 -2.938414 3.596713 -0.272057 26 6 0 5.117094 -0.566040 1.250325 27 6 0 4.007920 -0.215449 -0.858606 28 6 0 6.324078 -0.208089 0.682057 29 6 0 5.210719 0.143311 -1.437224 30 6 0 6.377861 0.149767 -0.668841 31 6 0 7.623589 0.518340 -1.260298 32 1 0 -1.528125 -1.995594 1.020883 33 1 0 -0.314381 1.100774 1.115760 34 1 0 -1.681941 0.381184 1.986596 35 1 0 -0.089571 -2.061821 -1.669578 36 1 0 -1.750886 -2.614207 -1.399425 37 1 0 -0.400409 -3.461577 -0.634102 38 1 0 -1.004127 1.236109 -1.314567 39 1 0 -2.679876 0.031748 -2.543817 40 1 0 -5.973355 -1.216755 0.917402 41 1 0 -5.075840 -0.292637 -3.168442 42 1 0 -3.625295 1.984718 2.334745 43 1 0 3.061754 -1.176710 3.230777 44 1 0 -3.056486 4.353966 -1.028610 45 1 0 5.093243 -0.849798 2.293110 46 1 0 3.098780 -0.222770 -1.441254 47 1 0 7.227967 -0.206494 1.273742 48 1 0 5.254327 0.419962 -2.480722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945826 3.359005 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073587 4.833564 7 N 5.861035 4.480913 6.296035 2.843594 1.349866 8 N 7.011089 4.494421 5.887326 4.798605 2.184217 9 N 9.332587 12.795125 15.667411 9.445972 11.151697 10 C 3.792998 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549699 2.879241 6.364107 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167449 6.369393 2.794421 4.992098 15 C 1.745062 4.153219 7.799629 2.982116 4.282708 16 C 5.203666 1.353452 3.579491 3.718561 3.279620 17 C 6.194920 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237578 9.914636 4.311614 5.638740 19 C 6.511298 2.334947 2.339200 4.848958 4.315499 20 C 7.345608 4.101551 2.349470 4.125808 4.594475 21 C 5.787860 3.381571 5.783212 4.211277 1.340071 22 C 1.711849 5.982555 10.096134 5.037032 5.778076 23 C 7.454660 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607273 11.057439 5.101441 6.625314 25 C 6.977962 4.984503 6.169849 4.057931 2.082963 26 C 4.699758 8.691285 12.360060 6.455469 7.725950 27 C 4.959936 8.027149 10.980387 4.830903 6.755559 28 C 6.070184 9.959410 13.450744 7.374953 8.764899 29 C 6.275319 9.383548 12.189736 5.998222 7.919753 30 C 6.752023 10.275508 13.378079 7.182898 8.855965 31 C 8.175698 11.662262 14.629003 8.408536 10.105373 32 H 2.792024 2.403776 6.047036 3.294182 4.037723 33 H 3.250927 3.868825 7.398660 2.520908 2.072708 34 H 3.180739 2.292147 6.432466 3.337899 2.055079 35 H 4.378748 4.994741 6.932776 2.495476 5.172111 36 H 4.823059 3.999353 5.441050 3.070640 5.113313 37 H 3.908735 4.695663 7.048289 3.821493 5.900650 38 H 5.136581 4.527646 6.317996 0.971577 2.520435 39 H 6.388163 4.477819 4.487767 2.325220 3.903607 40 H 6.927742 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749075 5.422146 42 H 5.646008 2.965584 5.842202 4.860508 2.124513 43 H 2.444682 6.784657 11.051938 6.066720 6.573453 44 H 7.932860 5.979219 6.582489 4.657575 3.120407 45 H 4.431691 8.663918 12.603859 6.943635 7.931493 46 H 4.881838 7.407796 10.055030 3.920870 6.127511 47 H 6.771005 10.814735 14.443661 8.405950 9.653426 48 H 7.094600 9.859491 12.301038 6.166428 8.256681 6 7 8 9 10 6 N 0.000000 7 N 5.182996 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585280 10.849528 12.931941 0.000000 10 C 3.196128 2.957059 4.400719 10.313246 0.000000 11 C 2.477244 4.453862 5.823877 10.000092 1.553948 12 C 3.552293 2.418760 3.593668 10.376150 1.543390 13 C 4.629815 3.287480 4.147082 11.734618 1.526369 14 C 2.979509 5.374466 6.881614 10.003662 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497828 4.074247 4.237534 12.850920 2.558710 17 C 5.430626 3.615934 4.528893 12.091669 2.539367 18 C 1.375108 6.043202 7.790768 6.845653 4.381683 19 C 6.820589 4.963917 4.700952 14.136321 3.846561 20 C 6.765710 4.583532 4.966754 13.437991 3.828483 21 C 6.058535 2.197211 1.319333 12.410362 3.519469 22 C 2.308199 6.444264 7.888273 7.757176 4.737673 23 C 7.342039 5.152950 5.027512 14.378004 4.311168 24 C 2.445796 6.799583 8.708870 5.379374 5.489847 25 C 6.488025 1.320565 1.351530 11.993194 4.057532 26 C 3.731520 7.950540 9.767524 4.820271 6.767904 27 C 2.814649 6.664906 8.758792 4.822746 5.556606 28 C 4.861066 8.834296 10.739956 3.501492 7.865024 29 C 4.195753 7.693113 9.828241 3.503690 6.846296 30 C 5.051554 8.723321 10.772324 2.586546 7.903946 31 C 6.444538 9.869336 11.942992 1.159134 9.221509 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983582 2.711939 4.198174 9.398776 2.148315 34 H 3.947999 3.294560 3.911827 10.978542 2.193775 35 H 2.718304 5.308205 7.079378 9.188236 2.805301 36 H 4.009940 5.448553 6.768672 10.944001 2.747712 37 H 3.225483 6.382628 7.832362 10.058930 3.485065 38 H 3.771863 2.024619 4.126164 9.658186 1.926766 39 H 5.186273 3.568070 4.906326 11.371180 2.703085 40 H 7.562350 5.763749 5.177803 14.987346 4.705402 41 H 7.497676 5.195363 5.611243 13.830286 4.698548 42 H 6.360668 3.221403 2.146714 12.972836 3.912055 43 H 3.347148 7.273255 8.611674 7.729907 5.745992 44 H 7.220643 2.096426 2.142850 12.235927 4.891905 45 H 4.092253 8.317194 9.970105 5.620737 7.052059 46 H 2.429822 5.952184 8.106583 5.641594 4.783897 47 H 5.825496 9.764323 11.602614 3.480167 8.838630 48 H 4.822834 7.866924 10.067221 3.484238 7.180174 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858310 4.479688 17 C 3.531869 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869312 5.811211 20 C 4.705961 4.807708 2.431211 4.633202 6.121451 21 C 4.792489 2.524273 3.430216 5.995454 5.367905 22 C 3.902427 4.461883 6.132114 4.768144 2.429738 23 C 5.048239 5.069986 2.784825 5.167896 6.493156 24 C 4.915216 5.508044 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001976 6.490046 6.151604 26 C 6.145260 6.625466 8.270999 6.570158 4.715963 27 C 5.181856 5.786543 6.988434 5.293006 4.101436 28 C 7.329150 7.760183 9.367132 7.627590 5.958359 29 C 6.539213 7.055012 8.251928 6.554678 5.483143 30 C 7.503372 7.952801 9.363885 7.625713 6.284007 31 C 8.874732 9.279138 10.659607 8.923508 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616016 34 H 2.714709 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421214 2.687095 3.747319 3.731809 39 H 3.705781 3.898968 2.123131 3.542352 4.879643 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579980 5.722163 3.413909 5.319240 6.970772 42 H 4.941488 2.860346 3.750651 6.231082 5.504984 43 H 4.934606 5.319153 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007644 45 H 6.334620 6.780227 8.538497 6.894180 4.845171 46 H 4.521985 5.207505 6.144312 4.512509 3.688532 47 H 8.268991 8.651641 10.348437 8.608253 6.854202 48 H 6.997463 7.504605 8.500737 6.866496 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188876 6.810069 4.132188 4.811310 22 C 6.622010 7.215993 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522073 4.152407 7.324295 5.119994 4.785252 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062436 7.476685 2.472041 9.353526 8.844228 28 C 10.269841 10.044236 3.769026 11.621621 11.421971 29 C 9.376116 8.636384 3.748345 10.648617 9.991167 30 C 10.406898 9.859900 4.259134 11.720175 11.229658 31 C 11.747959 11.072210 5.686526 13.045303 12.430072 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116628 4.454892 3.600487 5.440116 5.705876 34 H 2.947705 4.203569 4.619999 4.235615 5.206030 35 H 4.577522 3.790580 4.033221 5.596528 4.954528 36 H 3.410563 2.925403 5.315527 4.185845 3.783056 37 H 4.577640 4.560713 4.306410 5.530254 5.511778 38 H 3.955556 2.861756 4.878232 5.004391 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337452 4.694716 7.037920 4.003428 5.209351 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391183 4.668303 8.064575 5.860721 5.183907 45 H 9.207926 9.454707 2.733980 10.574563 10.798424 46 H 7.297915 6.518253 2.654315 8.542081 7.872323 47 H 11.200142 11.071682 4.642962 12.561961 12.449135 48 H 9.711844 8.716073 4.613208 10.926798 10.033991 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855559 2.533940 9.729632 0.000000 25 C 2.084465 7.646399 5.213781 8.082004 0.000000 26 C 8.894187 3.025433 11.029768 1.398347 9.194420 27 C 8.061296 3.762842 9.671646 1.398261 7.945324 28 C 9.963827 4.404581 12.121821 2.416876 10.058857 29 C 9.225551 4.943087 10.895412 2.416971 8.927036 30 C 10.118791 5.206623 12.066166 2.792830 9.941421 31 C 11.367634 6.610790 13.329286 4.220241 11.045764 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242815 3.771059 6.090846 4.616628 3.878311 34 H 2.644687 4.384656 5.191431 5.897533 4.125514 35 H 6.310058 4.835075 5.723788 4.810862 6.487524 36 H 5.977611 5.788434 4.313071 6.336927 6.423139 37 H 6.866265 4.695707 5.916854 5.335831 7.509460 38 H 3.744255 5.583460 5.056318 5.568227 3.225019 39 H 4.677005 7.180482 3.364923 7.309979 4.235175 40 H 4.579954 8.490242 2.155678 9.945886 5.813360 41 H 5.646061 9.351303 2.135780 9.736808 5.299498 42 H 1.077184 6.804314 4.890060 8.198326 3.140979 43 H 7.494801 1.076210 9.760311 2.939979 8.429557 44 H 3.124942 8.495849 5.741657 8.693341 1.076914 45 H 9.011469 2.729678 11.279780 2.155525 9.532001 46 H 7.459864 4.019054 8.763169 2.137852 7.239004 47 H 10.810596 5.065863 13.112112 3.397103 10.963995 48 H 9.577568 5.880651 11.040677 3.397269 9.060405 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683071 4.930806 6.780144 6.161265 6.991088 34 H 6.904071 6.389496 8.132982 7.699863 8.489129 35 H 6.154068 4.566858 7.078235 5.745404 6.907987 36 H 7.641028 6.261818 8.679114 7.487942 8.616834 37 H 6.509842 5.479152 7.585261 6.717513 7.680362 38 H 6.877191 5.237894 7.731417 6.311384 7.489383 39 H 8.691697 6.901279 9.567391 7.968594 9.250517 40 H 11.114510 10.187378 12.340974 11.509890 12.527413 41 H 11.112882 9.373152 12.032939 10.440328 11.731623 42 H 9.171243 8.561787 10.321327 9.782314 10.604325 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808537 8.415122 10.570416 9.286725 10.334971 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306398 3.327112 0.000000 34 H 9.856674 2.570084 1.773806 0.000000 35 H 8.143561 3.051623 4.220267 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521311 1.771463 37 H 8.978665 2.481899 4.887173 4.824644 1.768657 38 H 8.657692 4.021543 2.529932 3.476781 3.440753 39 H 10.394498 4.259546 4.486746 4.652163 3.443400 40 H 13.879115 4.514130 6.118356 4.702427 6.482709 41 H 12.867564 5.747764 6.554958 6.208623 5.499043 42 H 11.900084 4.686923 3.637229 2.543453 6.701524 43 H 6.622182 5.159573 4.588956 5.145645 5.893026 44 H 11.350317 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839146 5.867988 6.892923 6.635772 46 H 4.588670 5.532926 4.465395 5.913561 3.687793 47 H 2.665194 8.940580 7.656430 8.957678 8.102576 48 H 2.666931 8.006110 6.663985 8.250469 5.947642 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028817 4.587624 2.402014 0.000000 40 H 5.014958 6.205168 5.974232 4.938198 0.000000 41 H 4.424299 6.190695 4.727870 2.497203 4.284116 42 H 6.213497 6.991142 4.555043 5.339314 4.215646 43 H 6.831301 5.669610 6.558448 8.232413 9.326656 44 H 7.099122 8.263963 3.743659 4.595569 6.582402 45 H 7.974338 6.750569 7.385409 9.197520 11.157815 46 H 5.407400 4.835875 4.356400 5.888402 9.426287 47 H 9.672782 8.510439 8.749162 10.620540 13.244717 48 H 7.710278 7.102984 6.418275 7.943945 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129885 0.000000 43 H 10.389996 7.450780 0.000000 44 H 5.499781 4.153195 9.282436 0.000000 45 H 11.556350 9.167831 2.261203 10.224043 0.000000 46 H 8.355385 8.021493 4.768569 7.681411 4.279781 47 H 13.081441 11.122969 4.704109 11.483405 2.451530 48 H 10.377528 10.221784 6.322813 9.308846 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692713254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294383865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2219 2024. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000003598 -0.000002088 2 9 0.000000202 -0.000003773 -0.000001427 3 9 0.000000396 -0.000000421 -0.000001657 4 8 -0.000000069 0.000001487 0.000000519 5 7 -0.000000825 -0.000001901 0.000002786 6 7 0.000000353 0.000000140 -0.000001270 7 7 -0.000001067 -0.000000373 0.000003928 8 7 -0.000001444 -0.000002537 0.000004765 9 7 -0.000000185 0.000005663 0.000001876 10 6 0.000000043 -0.000000392 -0.000000224 11 6 0.000000499 -0.000000683 -0.000002130 12 6 -0.000000450 -0.000001948 0.000001223 13 6 0.000000118 -0.000000401 -0.000000612 14 6 0.000000938 0.000001054 -0.000003435 15 6 0.000000408 -0.000000977 -0.000001755 16 6 0.000000236 -0.000002087 -0.000001172 17 6 0.000000191 0.000001312 -0.000000375 18 6 0.000000219 -0.000000600 -0.000001040 19 6 0.000000322 -0.000002147 -0.000001537 20 6 0.000000257 0.000001335 -0.000000760 21 6 -0.000000916 -0.000003240 0.000003509 22 6 0.000000217 -0.000002444 -0.000001380 23 6 0.000000311 -0.000000401 -0.000001335 24 6 0.000000134 0.000000736 -0.000000421 25 6 -0.000001273 -0.000000612 0.000005182 26 6 0.000000122 0.000000104 -0.000000313 27 6 0.000000113 0.000002694 0.000000081 28 6 0.000000012 0.000001385 0.000000159 29 6 0.000000103 0.000003957 0.000000766 30 6 0.000000017 0.000003313 0.000000763 31 6 -0.000000357 0.000004521 0.000001496 32 1 0.000000618 -0.000002027 -0.000002801 33 1 -0.000000543 -0.000001715 0.000001706 34 1 -0.000000321 -0.000003462 0.000000588 35 1 0.000000828 0.000002356 -0.000002800 36 1 0.000001011 0.000001363 -0.000003692 37 1 0.000001270 0.000000758 -0.000004819 38 1 -0.000000403 0.000001501 0.000001849 39 1 0.000000105 0.000002643 0.000000030 40 1 0.000000340 -0.000003503 -0.000001978 41 1 0.000000276 0.000002666 -0.000000600 42 1 -0.000000925 -0.000004664 0.000002751 43 1 0.000000179 -0.000003486 -0.000001317 44 1 -0.000001571 0.000000351 0.000006165 45 1 0.000000108 -0.000001403 -0.000000712 46 1 0.000000132 0.000003176 0.000000046 47 1 -0.000000080 0.000000835 0.000000336 48 1 -0.000000042 0.000005444 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001973 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 0.000000029 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= -3.05D-11 DEPred=-3.20D-12 R= 9.53D+00 Trust test= 9.53D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00153 0.00271 0.00340 0.00378 0.00584 Eigenvalues --- 0.00838 0.00948 0.01096 0.01486 0.01591 Eigenvalues --- 0.01779 0.01852 0.01929 0.02107 0.02119 Eigenvalues --- 0.02180 0.02186 0.02204 0.02224 0.02226 Eigenvalues --- 0.02239 0.02246 0.02255 0.02276 0.02290 Eigenvalues --- 0.02294 0.02317 0.02321 0.02332 0.02420 Eigenvalues --- 0.02528 0.02606 0.02867 0.03128 0.04037 Eigenvalues --- 0.04927 0.05141 0.05564 0.05601 0.05681 Eigenvalues --- 0.05767 0.05895 0.06090 0.06379 0.06839 Eigenvalues --- 0.07896 0.08331 0.08570 0.09348 0.12998 Eigenvalues --- 0.15070 0.15325 0.15668 0.15988 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16021 0.16076 0.16262 0.16910 0.17291 Eigenvalues --- 0.18036 0.19300 0.20326 0.22070 0.22103 Eigenvalues --- 0.22353 0.23027 0.23281 0.24026 0.24116 Eigenvalues --- 0.24530 0.24880 0.24933 0.25015 0.25106 Eigenvalues --- 0.25222 0.25631 0.25971 0.26052 0.27669 Eigenvalues --- 0.28506 0.28588 0.29669 0.30497 0.32221 Eigenvalues --- 0.32777 0.33621 0.34248 0.34856 0.34974 Eigenvalues --- 0.35003 0.35150 0.35303 0.35321 0.35891 Eigenvalues --- 0.35914 0.35945 0.35985 0.36045 0.36120 Eigenvalues --- 0.36144 0.36198 0.36444 0.36546 0.36593 Eigenvalues --- 0.37239 0.41466 0.42247 0.42923 0.43434 Eigenvalues --- 0.43792 0.44217 0.45149 0.46187 0.46763 Eigenvalues --- 0.47039 0.47295 0.47849 0.48107 0.48431 Eigenvalues --- 0.49078 0.49276 0.49687 0.51334 0.52970 Eigenvalues --- 0.53712 0.54432 0.55825 0.57219 0.60648 Eigenvalues --- 0.63873 0.66316 1.29039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.73438006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53144575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 -0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 -0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 0.00001 -1.01600 D11 1.05722 0.00000 0.00000 0.00001 0.00001 1.05723 D12 3.12677 0.00000 0.00000 0.00001 0.00001 3.12678 D13 1.96303 0.00000 0.00000 0.00001 0.00001 1.96304 D14 -2.24693 0.00000 0.00000 0.00001 0.00001 -2.24692 D15 -0.17738 0.00000 0.00000 0.00001 0.00001 -0.17737 D16 -0.02224 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 -0.00000 -0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D23 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12831 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D30 -0.90735 -0.00000 0.00000 -0.00000 -0.00000 -0.90735 D31 1.24259 0.00000 0.00000 -0.00000 -0.00000 1.24258 D32 -2.99008 -0.00000 0.00000 -0.00000 -0.00000 -2.99008 D33 -2.96869 -0.00000 0.00000 -0.00000 -0.00000 -2.96869 D34 -0.81876 -0.00000 0.00000 -0.00000 -0.00000 -0.81876 D35 1.23177 -0.00000 0.00000 -0.00000 -0.00000 1.23176 D36 1.18740 0.00000 0.00000 -0.00000 -0.00000 1.18739 D37 -2.94586 0.00000 0.00000 -0.00000 -0.00000 -2.94586 D38 -0.89533 0.00000 0.00000 -0.00000 -0.00000 -0.89534 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89685 0.00000 0.00000 0.00000 0.00000 -2.89685 D42 -2.94914 0.00000 0.00000 0.00000 0.00000 -2.94914 D43 1.25175 0.00000 0.00000 0.00000 0.00000 1.25175 D44 -0.85137 0.00000 0.00000 0.00000 0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 0.00000 0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D49 0.11021 0.00000 0.00000 -0.00000 -0.00000 0.11021 D50 1.19110 -0.00000 0.00000 0.00000 0.00000 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21409 0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.96995 0.00000 0.00000 0.00000 0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 0.00000 0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 0.00000 0.00000 -3.13399 D59 1.05301 0.00000 0.00000 0.00000 0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 0.00000 0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 0.00000 0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00001 -0.00001 1.85418 D64 -1.27729 -0.00000 0.00000 -0.00001 -0.00001 -1.27731 D65 -2.27058 -0.00000 0.00000 -0.00001 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D84 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D89 -3.03547 -0.00000 0.00000 -0.00005 -0.00005 -3.03552 D90 0.10637 -0.00000 0.00000 -0.00005 -0.00005 0.10632 D91 0.11192 -0.00000 0.00000 -0.00005 -0.00005 0.11187 D92 -3.02943 -0.00000 0.00000 -0.00005 -0.00005 -3.02948 D93 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.796781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591610 2.604998 2 9 0 -3.552943 -0.920465 1.743591 3 9 0 -6.929923 -0.948424 -1.487236 4 8 0 -0.781897 0.294418 -1.226489 5 7 0 -2.161059 1.985833 0.795438 6 7 0 1.557126 -1.052896 0.243438 7 7 0 -1.950201 2.721886 -0.316273 8 7 0 -3.767420 3.465813 0.787355 9 7 0 8.635621 0.817386 -1.739850 10 6 0 -1.499675 -0.194219 -0.122509 11 6 0 -0.867838 -1.558419 0.270547 12 6 0 -1.360724 0.809223 1.041901 13 6 0 -2.968095 -0.399478 -0.485021 14 6 0 -0.773107 -2.485082 -0.938217 15 6 0 0.485780 -1.379689 0.890907 16 6 0 -3.928624 -0.755501 0.453830 17 6 0 -3.409841 -0.237382 -1.795168 18 6 0 2.648443 -0.944548 1.073022 19 6 0 -5.262025 -0.945828 0.152875 20 6 0 -4.739059 -0.419181 -2.150579 21 6 0 -3.254294 2.433111 1.428343 22 6 0 2.387833 -1.199243 2.391993 23 6 0 -5.642916 -0.770317 -1.165504 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938435 3.596716 -0.272024 26 6 0 5.117088 -0.565985 1.250337 27 6 0 4.007939 -0.215513 -0.858627 28 6 0 6.324075 -0.208044 0.682069 29 6 0 5.210742 0.143236 -1.437245 30 6 0 6.377872 0.149746 -0.668846 31 6 0 7.623604 0.518308 -1.260303 32 1 0 -1.528120 -1.995594 1.020872 33 1 0 -0.314392 1.100778 1.115776 34 1 0 -1.681951 0.381173 1.986601 35 1 0 -0.089568 -2.061799 -1.669590 36 1 0 -1.750880 -2.614191 -1.399440 37 1 0 -0.400401 -3.461562 -0.634122 38 1 0 -1.004135 1.236127 -1.314556 39 1 0 -2.679875 0.031770 -2.543816 40 1 0 -5.973354 -1.216773 0.917388 41 1 0 -5.075836 -0.292621 -3.168447 42 1 0 -3.625303 1.984704 2.334770 43 1 0 3.061753 -1.176697 3.230773 44 1 0 -3.056512 4.353974 -1.028571 45 1 0 5.093227 -0.849687 2.293137 46 1 0 3.098808 -0.222874 -1.441288 47 1 0 7.227956 -0.206405 1.273767 48 1 0 5.254360 0.419836 -2.480757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532005 4.239813 6.277808 0.000000 5 N 4.945815 3.359003 6.046696 2.975091 0.000000 6 N 2.557870 5.327363 8.662341 3.073592 4.833578 7 N 5.861025 4.480908 6.296027 2.843595 1.349866 8 N 7.011077 4.494421 5.887332 4.798611 2.184217 9 N 9.332587 12.795139 15.667420 9.445987 11.151738 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549689 2.879238 6.364105 2.397010 1.444192 13 C 4.968299 2.362241 4.123332 2.410545 2.824993 14 C 3.953194 4.167446 6.369390 2.794423 4.992099 15 C 1.745062 4.153220 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279618 17 C 6.194917 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237582 9.914637 4.311614 5.638749 19 C 6.511296 2.334947 2.339200 4.848959 4.315496 20 C 7.345606 4.101551 2.349470 4.125809 4.594474 21 C 5.787848 3.381573 5.783219 4.211282 1.340071 22 C 1.711849 5.982555 10.096134 5.037026 5.778072 23 C 7.454658 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057442 5.101446 6.625333 25 C 6.977951 4.984501 6.169848 4.057935 2.082963 26 C 4.699757 8.691283 12.360059 6.455462 7.725939 27 C 4.959938 8.027168 10.980398 4.830930 6.755620 28 C 6.070183 9.959410 13.450744 7.374951 8.764899 29 C 6.275321 9.383568 12.189748 5.998249 7.919816 30 C 6.752023 10.275519 13.378085 7.182910 8.855998 31 C 8.175698 11.662274 14.629011 8.408550 10.105411 32 H 2.792024 2.403775 6.047037 3.294182 4.037721 33 H 3.250914 3.868822 7.398659 2.520909 2.072708 34 H 3.180730 2.292144 6.432463 3.337900 2.055078 35 H 4.378752 4.994739 6.932772 2.495479 5.172114 36 H 4.823062 3.999347 5.441045 3.070643 5.113312 37 H 3.908743 4.695659 7.048285 3.821495 5.900650 38 H 5.136573 4.527645 6.317995 0.971577 2.520438 39 H 6.388159 4.477818 4.487767 2.325221 3.903608 40 H 6.927742 2.574646 2.601778 5.816454 4.980477 41 H 8.293884 5.180879 2.587313 4.749076 5.422146 42 H 5.645996 2.965591 5.842216 4.860514 2.124513 43 H 2.444681 6.784657 11.051937 6.066714 6.573448 44 H 7.932849 5.979216 6.582485 4.657579 3.120407 45 H 4.431689 8.663906 12.603853 6.943617 7.931453 46 H 4.881842 7.407825 10.055047 3.920918 6.127604 47 H 6.771003 10.814730 14.443658 8.405941 9.653409 48 H 7.094602 9.859518 12.301056 6.166467 8.256769 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849577 12.931989 0.000000 10 C 3.196134 2.957057 4.400722 10.313261 0.000000 11 C 2.477244 4.453862 5.823880 10.000094 1.553948 12 C 3.552306 2.418760 3.593668 10.376180 1.543390 13 C 4.629819 3.287475 4.147088 11.734631 1.526369 14 C 2.979505 5.374466 6.881618 10.003653 2.537978 15 C 1.293751 4.920793 6.448203 8.841263 2.524754 16 C 5.497832 4.074241 4.237537 12.850932 2.558710 17 C 5.430629 3.615929 4.528900 12.091681 2.539367 18 C 1.375108 6.043212 7.790776 6.845653 4.381686 19 C 6.820592 4.963910 4.700956 14.136332 3.846560 20 C 6.765712 4.583526 4.966762 13.438000 3.828483 21 C 6.058548 2.197211 1.319333 12.410403 3.519473 22 C 2.308199 6.444262 7.888267 7.757176 4.737670 23 C 7.342041 5.152942 5.027518 14.378014 4.311168 24 C 2.445797 6.799605 8.708889 5.379374 5.489854 25 C 6.488040 1.320565 1.351530 11.993247 4.057534 26 C 3.731523 7.950531 9.767509 4.820270 6.767900 27 C 2.814648 6.664976 8.758860 4.822745 5.556630 28 C 4.861067 8.834298 10.739952 3.501491 7.865024 29 C 4.195752 7.693187 9.828314 3.503690 6.846320 30 C 5.051555 8.723361 10.772362 2.586546 7.903958 31 C 6.444538 9.869382 11.943036 1.159134 9.221523 32 H 3.318407 4.921456 5.907281 10.901196 2.133795 33 H 2.983599 2.711942 4.198173 9.398811 2.148316 34 H 3.948011 3.294560 3.911825 10.978571 2.193774 35 H 2.718300 5.308207 7.079383 9.188229 2.805301 36 H 4.009937 5.448550 6.768675 10.943994 2.747712 37 H 3.225476 6.382628 7.832365 10.058913 3.485065 38 H 3.771873 2.024621 4.126169 9.658214 1.926766 39 H 5.186276 3.568066 4.906334 11.371191 2.703085 40 H 7.562353 5.763742 5.177806 14.987357 4.705402 41 H 7.497677 5.195358 5.611252 13.830295 4.698548 42 H 6.360680 3.221403 2.146714 12.972872 3.912061 43 H 3.347149 7.273251 8.611666 7.729908 5.745989 44 H 7.220658 2.096426 2.142850 12.235985 4.891906 45 H 4.092257 8.317153 9.970054 5.620736 7.052045 46 H 2.429819 5.952291 8.106685 5.641594 4.783936 47 H 5.825499 9.764307 11.602589 3.480166 8.838624 48 H 4.822833 7.867028 10.067325 3.484238 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480401 0.000000 16 C 3.169650 3.064033 1.389536 3.858306 4.479688 17 C 3.531869 3.652837 1.392085 3.569157 4.867826 18 C 3.658556 4.376083 5.854066 4.257385 2.213509 19 C 4.438242 4.369293 2.442852 4.869308 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121451 21 C 4.792492 2.524273 3.430223 5.995458 5.367908 22 C 3.902427 4.461880 6.132112 4.768147 2.429738 23 C 5.048239 5.069985 2.784825 5.167893 6.493156 24 C 4.915216 5.508059 6.981465 5.285540 3.572003 25 C 5.581862 3.462035 4.001977 6.490049 6.151607 26 C 6.145263 6.625458 8.270996 6.570168 4.715964 27 C 5.181856 5.786591 6.988453 5.292984 4.101436 28 C 7.329152 7.760184 9.367132 7.627596 5.958360 29 C 6.539214 7.055060 8.251947 6.554657 5.483143 30 C 7.503373 7.952826 9.363895 7.625706 6.284008 31 C 8.874733 9.279166 10.659618 8.923500 7.692765 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616019 34 H 2.714708 1.085759 2.893526 4.194755 3.000039 35 H 2.150169 4.148588 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728595 38 H 3.215683 2.421216 2.687093 3.747320 3.731810 39 H 3.705782 3.898969 2.123131 3.542351 4.879642 40 H 5.157656 5.039496 3.415598 5.665195 6.461243 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941493 2.860347 3.750662 6.231087 5.504987 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210741 7.007647 45 H 6.334624 6.780196 8.538486 6.894203 4.845174 46 H 4.521984 5.207579 6.144342 4.512470 3.688532 47 H 8.268994 8.651629 10.348432 8.608266 6.854204 48 H 6.997462 7.504670 8.500764 6.866465 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401712 4.188884 6.810076 4.132194 4.811318 22 C 6.622010 7.215990 1.368383 7.974848 8.487406 23 C 2.358233 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707102 1.466546 9.218339 9.076058 25 C 4.522072 4.152409 7.324305 5.119992 4.785254 26 C 9.082689 9.060441 2.503789 10.443883 10.427436 27 C 8.062454 7.476700 2.472042 9.353541 8.844241 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376134 8.636401 3.748345 10.648633 9.991181 30 C 10.406908 9.859909 4.259135 11.720184 11.229665 31 C 11.747970 11.072219 5.686526 13.045313 12.430081 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116626 4.454892 3.600497 5.440114 5.705876 34 H 2.947703 4.203568 4.620008 4.235612 5.206029 35 H 4.577519 3.790578 4.033220 5.596524 4.954525 36 H 3.410558 2.925402 5.315526 4.185839 3.783053 37 H 4.577637 4.560712 4.306408 5.530250 5.511776 38 H 3.955554 2.861755 4.878237 5.004389 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337463 4.694728 7.037927 4.003441 5.209364 43 H 7.533537 8.247662 2.209210 8.877614 9.507126 44 H 5.391181 4.668303 8.064585 5.860717 5.183906 45 H 9.207915 9.454698 2.733980 10.574554 10.798416 46 H 7.297942 6.518278 2.654316 8.542104 7.872343 47 H 11.200137 11.071677 4.642962 12.561957 12.449131 48 H 9.711869 8.716097 4.613208 10.926820 10.034011 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763980 8.793901 0.000000 24 C 7.855576 2.533940 9.729636 0.000000 25 C 2.084465 7.646395 5.213780 8.082025 0.000000 26 C 8.894172 3.025430 11.029766 1.398348 9.194407 27 C 8.061357 3.762845 9.671659 1.398261 7.945396 28 C 9.963824 4.404579 12.121821 2.416876 10.058856 29 C 9.225614 4.943089 10.895426 2.416971 8.927113 30 C 10.118824 5.206623 12.066174 2.792830 9.941462 31 C 11.367671 6.610790 13.329294 4.220241 11.045812 32 H 4.770654 4.224788 4.817997 5.677295 5.910542 33 H 3.242813 3.771054 6.090845 4.616647 3.878312 34 H 2.644686 4.384655 5.191429 5.897549 4.125513 35 H 6.310063 4.835077 5.723784 4.810860 6.487529 36 H 5.977614 5.788436 4.313066 6.336924 6.423140 37 H 6.866268 4.695712 5.916851 5.335824 7.509462 38 H 3.744260 5.583456 5.056316 5.568239 3.225023 39 H 4.677013 7.180478 3.364922 7.309982 4.235179 40 H 4.579958 8.490243 2.155678 9.945891 5.813357 41 H 5.646070 9.351301 2.135780 9.736810 5.299500 42 H 1.077184 6.804307 4.890073 8.198341 3.140979 43 H 7.494793 1.076210 9.760310 2.939980 8.429551 44 H 3.124942 8.495845 5.741654 8.693363 1.076915 45 H 9.011423 2.729673 11.279772 2.155525 9.531954 46 H 7.459956 4.019058 8.763189 2.137852 7.239113 47 H 10.810574 5.065861 13.112108 3.397103 10.963973 48 H 9.577658 5.880653 11.040696 3.397269 9.060517 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683061 4.930865 6.780145 6.161323 6.991119 34 H 6.904066 6.389539 8.132984 7.699906 8.489153 35 H 6.154079 4.566836 7.078242 5.745384 6.907981 36 H 7.641038 6.261800 8.679120 7.487925 8.616829 37 H 6.509858 5.479115 7.585270 6.717477 7.680348 38 H 6.877183 5.237940 7.731416 6.311430 7.489405 39 H 8.691694 6.901294 9.567390 7.968610 9.250525 40 H 11.114508 10.187392 12.340975 11.509905 12.527422 41 H 11.112879 9.373163 12.032938 10.440341 11.731630 42 H 9.171227 8.561841 10.321322 9.782371 10.604353 43 H 2.918819 4.306082 4.251697 5.305731 5.288018 44 H 9.808524 8.415198 10.570416 9.286808 10.335015 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306431 3.327110 0.000000 34 H 9.856701 2.570081 1.773806 0.000000 35 H 8.143554 3.051623 4.220272 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521308 1.771463 37 H 8.978648 2.481898 4.887175 4.824642 1.768657 38 H 8.657718 4.021543 2.529935 3.476782 3.440755 39 H 10.394508 4.259548 4.486747 4.652162 3.443398 40 H 13.879125 4.514131 6.118354 4.702424 6.482705 41 H 12.867571 5.747766 6.554958 6.208621 5.499040 42 H 11.900116 4.686926 3.637225 2.543452 6.701530 43 H 6.622182 5.159572 4.588950 5.145644 5.893028 44 H 11.350370 6.844941 4.764528 5.173377 7.097591 45 H 4.571778 6.839151 5.867950 6.892896 6.635795 46 H 4.588669 5.532922 4.465485 5.913624 3.687750 47 H 2.665194 8.940582 7.656415 8.957668 8.102591 48 H 2.666931 8.006106 6.664062 8.250527 5.947610 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784952 0.000000 39 H 3.028818 4.587624 2.402013 0.000000 40 H 5.014953 6.205164 5.974231 4.938198 0.000000 41 H 4.424298 6.190693 4.727868 2.497203 4.284116 42 H 6.213503 6.991146 4.555049 5.339325 4.215658 43 H 6.831303 5.669615 6.558443 8.232409 9.326656 44 H 7.099123 8.263965 3.743662 4.595571 6.582397 45 H 7.974359 6.750606 7.385383 9.197510 11.157807 46 H 5.407367 4.835812 4.356476 5.888428 9.426309 47 H 9.672795 8.510459 8.749150 10.620535 13.244713 48 H 7.710250 7.102931 6.418342 7.943969 11.844300 41 42 43 44 45 41 H 0.000000 42 H 6.129899 0.000000 43 H 10.389994 7.450771 0.000000 44 H 5.499780 4.153195 9.282430 0.000000 45 H 11.556343 9.167784 2.261191 10.223995 0.000000 46 H 8.355402 8.021576 4.768575 7.681525 4.279781 47 H 13.081437 11.122945 4.704103 11.483383 2.451529 48 H 10.377546 10.221865 6.322818 9.308967 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685038591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286709313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3147 2894. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000350 -0.000003313 -0.000002023 2 9 0.000000147 -0.000003837 -0.000001288 3 9 0.000000407 -0.000000417 -0.000001663 4 8 -0.000000143 0.000001496 0.000000598 5 7 -0.000000900 -0.000001814 0.000002797 6 7 0.000000299 0.000000282 -0.000001227 7 7 -0.000000805 -0.000000232 0.000003927 8 7 -0.000001333 -0.000002417 0.000005114 9 7 -0.000000259 0.000005641 0.000001888 10 6 -0.000000003 -0.000000379 -0.000000170 11 6 0.000000554 -0.000000772 -0.000002198 12 6 -0.000000379 -0.000001982 0.000001184 13 6 0.000000173 -0.000000375 -0.000000667 14 6 0.000000925 0.000001094 -0.000003415 15 6 0.000000457 -0.000001203 -0.000001831 16 6 0.000000224 -0.000002065 -0.000001305 17 6 0.000000158 0.000001309 -0.000000387 18 6 0.000000250 -0.000000507 -0.000001019 19 6 0.000000194 -0.000002165 -0.000001588 20 6 0.000000280 0.000001340 -0.000000741 21 6 -0.000001104 -0.000003215 0.000003319 22 6 0.000000237 -0.000002656 -0.000001421 23 6 0.000000354 -0.000000405 -0.000001258 24 6 0.000000130 0.000000748 -0.000000434 25 6 -0.000001386 -0.000000980 0.000004989 26 6 0.000000034 0.000000075 -0.000000329 27 6 0.000000064 0.000002672 0.000000209 28 6 -0.000000015 0.000001324 0.000000257 29 6 -0.000000017 0.000003979 0.000000700 30 6 -0.000000055 0.000003278 0.000000801 31 6 -0.000000008 0.000004640 0.000001377 32 1 0.000000604 -0.000002014 -0.000002785 33 1 -0.000000514 -0.000001706 0.000001681 34 1 -0.000000261 -0.000003439 0.000000599 35 1 0.000000830 0.000002363 -0.000002798 36 1 0.000001006 0.000001350 -0.000003703 37 1 0.000001285 0.000000753 -0.000004821 38 1 -0.000000384 0.000001483 0.000001873 39 1 0.000000122 0.000002647 0.000000020 40 1 0.000000357 -0.000003498 -0.000001980 41 1 0.000000279 0.000002662 -0.000000577 42 1 -0.000000923 -0.000004685 0.000002706 43 1 0.000000171 -0.000003506 -0.000001342 44 1 -0.000001580 0.000000374 0.000006182 45 1 0.000000115 -0.000001434 -0.000000735 46 1 0.000000111 0.000003205 0.000000047 47 1 -0.000000030 0.000000821 0.000000327 48 1 -0.000000019 0.000005480 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001975 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 0.000000045 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= -3.05D-11 DEPred=-9.80D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00187 0.00264 0.00336 0.00381 0.00583 Eigenvalues --- 0.00840 0.00944 0.01108 0.01481 0.01589 Eigenvalues --- 0.01758 0.01853 0.01929 0.02108 0.02119 Eigenvalues --- 0.02180 0.02187 0.02206 0.02222 0.02226 Eigenvalues --- 0.02239 0.02245 0.02255 0.02277 0.02290 Eigenvalues --- 0.02293 0.02317 0.02321 0.02332 0.02421 Eigenvalues --- 0.02528 0.02610 0.02884 0.03164 0.04029 Eigenvalues --- 0.04930 0.05159 0.05565 0.05610 0.05682 Eigenvalues --- 0.05765 0.05898 0.06099 0.06384 0.06836 Eigenvalues --- 0.07893 0.08330 0.08574 0.09347 0.12978 Eigenvalues --- 0.14967 0.15307 0.15648 0.15987 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16021 0.16078 0.16266 0.16912 0.17294 Eigenvalues --- 0.18015 0.19388 0.20408 0.22000 0.22088 Eigenvalues --- 0.22337 0.23024 0.23249 0.24009 0.24127 Eigenvalues --- 0.24533 0.24873 0.24929 0.25008 0.25115 Eigenvalues --- 0.25225 0.25622 0.25959 0.26053 0.27674 Eigenvalues --- 0.28545 0.28573 0.29690 0.30506 0.32240 Eigenvalues --- 0.32821 0.33629 0.34254 0.34813 0.34975 Eigenvalues --- 0.34999 0.35124 0.35308 0.35322 0.35889 Eigenvalues --- 0.35914 0.35949 0.35983 0.36044 0.36123 Eigenvalues --- 0.36144 0.36203 0.36451 0.36550 0.36603 Eigenvalues --- 0.37268 0.41452 0.42219 0.42924 0.43392 Eigenvalues --- 0.43790 0.44210 0.45055 0.46184 0.46704 Eigenvalues --- 0.47004 0.47293 0.47797 0.48107 0.48418 Eigenvalues --- 0.49060 0.49287 0.49686 0.51363 0.52990 Eigenvalues --- 0.53729 0.54488 0.55737 0.57186 0.60740 Eigenvalues --- 0.63853 0.66322 1.29075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.31191519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87247495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 0.00001 0.00001 -2.87137 D6 -0.79459 0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 0.00000 0.00000 0.00001 0.00001 1.32971 D8 3.02545 -0.00000 0.00000 -0.00001 -0.00001 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 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-0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.337422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591625 2.605004 2 9 0 -3.552940 -0.920450 1.743601 3 9 0 -6.929928 -0.948420 -1.487219 4 8 0 -0.781897 0.294398 -1.226497 5 7 0 -2.161043 1.985836 0.795418 6 7 0 1.557121 -1.052899 0.243445 7 7 0 -1.950176 2.721883 -0.316296 8 7 0 -3.767403 3.465818 0.787315 9 7 0 8.635603 0.817429 -1.739844 10 6 0 -1.499673 -0.194227 -0.122510 11 6 0 -0.867841 -1.558427 0.270554 12 6 0 -1.360713 0.809225 1.041890 13 6 0 -2.968095 -0.399482 -0.485016 14 6 0 -0.773112 -2.485096 -0.938204 15 6 0 0.485777 -1.379697 0.890914 16 6 0 -3.928623 -0.755495 0.453839 17 6 0 -3.409843 -0.237394 -1.795164 18 6 0 2.648440 -0.944556 1.073027 19 6 0 -5.262026 -0.945819 0.152889 20 6 0 -4.739063 -0.419191 -2.150570 21 6 0 -3.254283 2.433118 1.428312 22 6 0 2.387833 -1.199260 2.391998 23 6 0 -5.642919 -0.770316 -1.165490 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938412 3.596712 -0.272060 26 6 0 5.117093 -0.566039 1.250326 27 6 0 4.007919 -0.215450 -0.858605 28 6 0 6.324077 -0.208088 0.682058 29 6 0 5.210719 0.143311 -1.437223 30 6 0 6.377861 0.149768 -0.668840 31 6 0 7.623589 0.518342 -1.260297 32 1 0 -1.528125 -1.995595 1.020882 33 1 0 -0.314379 1.100775 1.115757 34 1 0 -1.681938 0.381186 1.986596 35 1 0 -0.089571 -2.061818 -1.669579 36 1 0 -1.750886 -2.614206 -1.399427 37 1 0 -0.400408 -3.461575 -0.634105 38 1 0 -1.004124 1.236110 -1.314566 39 1 0 -2.679878 0.031749 -2.543816 40 1 0 -5.973354 -1.216756 0.917405 41 1 0 -5.075842 -0.292636 -3.168439 42 1 0 -3.625298 1.984715 2.334739 43 1 0 3.061754 -1.176715 3.230777 44 1 0 -3.056483 4.353966 -1.028612 45 1 0 5.093243 -0.849797 2.293111 46 1 0 3.098779 -0.222771 -1.441254 47 1 0 7.227967 -0.206492 1.273743 48 1 0 5.254326 0.419961 -2.480721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945828 3.359007 6.046698 2.975088 0.000000 6 N 2.557870 5.327358 8.662339 3.073588 4.833563 7 N 5.861036 4.480916 6.296039 2.843594 1.349866 8 N 7.011091 4.494420 5.887322 4.798602 2.184217 9 N 9.332587 12.795124 15.667412 9.445972 11.151694 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549701 2.879242 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167450 6.369393 2.794419 4.992098 15 C 1.745063 4.153218 7.799628 2.982117 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279621 17 C 6.194920 3.606923 3.604356 2.740855 3.635020 18 C 2.534962 6.237577 9.914636 4.311616 5.638740 19 C 6.511296 2.334948 2.339200 4.848958 4.315500 20 C 7.345607 4.101550 2.349470 4.125807 4.594474 21 C 5.787862 3.381570 5.783208 4.211274 1.340071 22 C 1.711849 5.982553 10.096133 5.037033 5.778077 23 C 7.454658 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607271 11.057439 5.101442 6.625313 25 C 6.977963 4.984504 6.169849 4.057929 2.082963 26 C 4.699759 8.691284 12.360060 6.455470 7.725948 27 C 4.959936 8.027148 10.980387 4.830904 6.755557 28 C 6.070185 9.959408 13.450744 7.374954 8.764897 29 C 6.275319 9.383547 12.189737 5.998223 7.919751 30 C 6.752023 10.275507 13.378079 7.182899 8.855962 31 C 8.175698 11.662261 14.629003 8.408537 10.105371 32 H 2.792024 2.403776 6.047034 3.294182 4.037724 33 H 3.250931 3.868826 7.398660 2.520906 2.072707 34 H 3.180738 2.292150 6.432468 3.337899 2.055079 35 H 4.378749 4.994742 6.932776 2.495474 5.172109 36 H 4.823059 3.999355 5.441051 3.070639 5.113313 37 H 3.908735 4.695665 7.048289 3.821492 5.900650 38 H 5.136580 4.527648 6.318000 0.971577 2.520433 39 H 6.388163 4.477819 4.487767 2.325219 3.903605 40 H 6.927740 2.574645 2.601779 5.816453 4.980482 41 H 8.293886 5.180879 2.587313 4.749075 5.422145 42 H 5.646010 2.965579 5.842193 4.860504 2.124512 43 H 2.444681 6.784655 11.051937 6.066722 6.573454 44 H 7.932861 5.979221 6.582491 4.657573 3.120406 45 H 4.431691 8.663916 12.603859 6.943637 7.931491 46 H 4.881838 7.407795 10.055031 3.920872 6.127510 47 H 6.771005 10.814733 14.443661 8.405951 9.653424 48 H 7.094600 9.859490 12.301039 6.166428 8.256679 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585279 10.849524 12.931939 0.000000 10 C 3.196128 2.957060 4.400716 10.313246 0.000000 11 C 2.477243 4.453863 5.823876 10.000092 1.553948 12 C 3.552292 2.418759 3.593668 10.376148 1.543390 13 C 4.629815 3.287482 4.147078 11.734618 1.526369 14 C 2.979509 5.374466 6.881611 10.003660 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497828 4.074250 4.237532 12.850919 2.558710 17 C 5.430627 3.615936 4.528887 12.091670 2.539366 18 C 1.375108 6.043200 7.790768 6.845653 4.381683 19 C 6.820589 4.963921 4.700950 14.136321 3.846561 20 C 6.765710 4.583535 4.966748 13.437991 3.828483 21 C 6.058534 2.197211 1.319333 12.410360 3.519467 22 C 2.308199 6.444264 7.888275 7.757176 4.737673 23 C 7.342039 5.152954 5.027508 14.378005 4.311168 24 C 2.445796 6.799580 8.708869 5.379374 5.489847 25 C 6.488023 1.320565 1.351530 11.993191 4.057531 26 C 3.731520 7.950537 9.767524 4.820271 6.767904 27 C 2.814649 6.664903 8.758791 4.822746 5.556606 28 C 4.861065 8.834292 10.739955 3.501492 7.865024 29 C 4.195752 7.693110 9.828239 3.503690 6.846296 30 C 5.051554 8.723317 10.772323 2.586546 7.903945 31 C 6.444538 9.869332 11.942990 1.159134 9.221509 32 H 3.318407 4.921460 5.907279 10.901196 2.133795 33 H 2.983581 2.711936 4.198175 9.398772 2.148315 34 H 3.947997 3.294560 3.911828 10.978538 2.193775 35 H 2.718304 5.308203 7.079373 9.188235 2.805300 36 H 4.009940 5.448554 6.768668 10.944000 2.747713 37 H 3.225482 6.382628 7.832360 10.058928 3.485065 38 H 3.771861 2.024618 4.126161 9.658183 1.926766 39 H 5.186274 3.568071 4.906319 11.371181 2.703085 40 H 7.562350 5.763753 5.177802 14.987345 4.705402 41 H 7.497676 5.195366 5.611237 13.830287 4.698547 42 H 6.360666 3.221403 2.146714 12.972836 3.912051 43 H 3.347148 7.273255 8.611677 7.729908 5.745993 44 H 7.220641 2.096426 2.142850 12.235923 4.891905 45 H 4.092253 8.317190 9.970104 5.620737 7.052059 46 H 2.429821 5.952182 8.106581 5.641594 4.783897 47 H 5.825496 9.764319 11.602612 3.480167 8.838630 48 H 4.822834 7.866921 10.067219 3.484238 7.180174 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169650 3.064036 1.389536 3.858310 4.479687 17 C 3.531868 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376074 5.854064 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869313 5.811211 20 C 4.705960 4.807708 2.431211 4.633202 6.121450 21 C 4.792488 2.524273 3.430212 5.995452 5.367905 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915216 5.508042 6.981460 5.285543 3.572003 25 C 5.581859 3.462034 4.001974 6.490044 6.151603 26 C 6.145260 6.625464 8.270999 6.570157 4.715963 27 C 5.181856 5.786541 6.988434 5.293004 4.101436 28 C 7.329150 7.760181 9.367131 7.627589 5.958359 29 C 6.539213 7.055010 8.251928 6.554676 5.483142 30 C 7.503372 7.952799 9.363885 7.625712 6.284007 31 C 8.874731 9.279136 10.659607 8.923507 7.692764 32 H 1.090909 2.809891 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616017 34 H 2.714710 1.085759 2.893529 4.194758 3.000035 35 H 2.150168 4.148585 3.528802 1.086877 2.711539 36 H 2.164088 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215682 2.421212 2.687097 3.747318 3.731808 39 H 3.705781 3.898968 2.123131 3.542351 4.879643 40 H 5.157656 5.039499 3.415598 5.665200 6.461240 41 H 5.579979 5.722163 3.413908 5.319239 6.970771 42 H 4.941486 2.860346 3.750644 6.231078 5.504983 43 H 4.934606 5.319154 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210737 7.007644 45 H 6.334620 6.780225 8.538497 6.894181 4.845172 46 H 4.521984 5.207503 6.144312 4.512507 3.688531 47 H 8.268991 8.651639 10.348437 8.608253 6.854202 48 H 6.997462 7.504603 8.500737 6.866494 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740133 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077301 2.420073 0.000000 21 C 3.401703 4.188870 6.810069 4.132185 4.811303 22 C 6.622009 7.215993 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873370 7.707099 1.466545 9.218334 9.076055 25 C 4.522074 4.152404 7.324294 5.119995 4.785251 26 C 9.082691 9.060445 2.503789 10.443884 10.427439 27 C 8.062436 7.476686 2.472041 9.353526 8.844229 28 C 10.269840 10.044237 3.769026 11.621620 11.421971 29 C 9.376116 8.636385 3.748344 10.648617 9.991168 30 C 10.406898 9.859901 4.259134 11.720175 11.229659 31 C 11.747958 11.072210 5.686526 13.045303 12.430073 32 H 2.760757 3.816051 4.307098 3.974602 4.780511 33 H 4.116629 4.454891 3.600486 5.440116 5.705875 34 H 2.947708 4.203571 4.619996 4.235617 5.206032 35 H 4.577522 3.790580 4.033221 5.596528 4.954528 36 H 3.410564 2.925404 5.315527 4.185846 3.783056 37 H 4.577641 4.560713 4.306409 5.530255 5.511778 38 H 3.955558 2.861760 4.878230 5.004394 4.169975 39 H 3.341415 1.079707 6.513501 3.859449 2.144349 40 H 2.146760 3.858597 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337444 4.694708 7.037921 4.003420 5.209341 43 H 7.533537 8.247664 2.209210 8.877613 9.507128 44 H 5.391185 4.668302 8.064574 5.860723 5.183907 45 H 9.207925 9.454708 2.733980 10.574562 10.798424 46 H 7.297915 6.518254 2.654315 8.542081 7.872324 47 H 11.200140 11.071682 4.642962 12.561960 12.449135 48 H 9.711844 8.716074 4.613208 10.926798 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763967 8.793901 0.000000 24 C 7.855558 2.533940 9.729632 0.000000 25 C 2.084464 7.646400 5.213781 8.082002 0.000000 26 C 8.894187 3.025433 11.029767 1.398347 9.194418 27 C 8.061296 3.762842 9.671646 1.398261 7.945321 28 C 9.963827 4.404581 12.121821 2.416876 10.058854 29 C 9.225549 4.943087 10.895413 2.416971 8.927033 30 C 10.118790 5.206623 12.066166 2.792830 9.941418 31 C 11.367633 6.610790 13.329286 4.220242 11.045761 32 H 4.770652 4.224788 4.817994 5.677295 5.910542 33 H 3.242817 3.771061 6.090846 4.616626 3.878309 34 H 2.644688 4.384654 5.191433 5.897530 4.125514 35 H 6.310054 4.835074 5.723789 4.810862 6.487520 36 H 5.977608 5.788434 4.313072 6.336927 6.423137 37 H 6.866264 4.695706 5.916855 5.335829 7.509458 38 H 3.744252 5.583458 5.056322 5.568224 3.225016 39 H 4.676999 7.180482 3.364923 7.309980 4.235172 40 H 4.579951 8.490240 2.155678 9.945884 5.813362 41 H 5.646055 9.351303 2.135780 9.736809 5.299495 42 H 1.077184 6.804316 4.890050 8.198326 3.140979 43 H 7.494804 1.076210 9.760310 2.939979 8.429558 44 H 3.124941 8.495849 5.741659 8.693339 1.076915 45 H 9.011470 2.729679 11.279779 2.155525 9.531999 46 H 7.459863 4.019053 8.763170 2.137852 7.239002 47 H 10.810596 5.065864 13.112111 3.397103 10.963992 48 H 9.577566 5.880651 11.040677 3.397268 9.060402 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683069 4.930803 6.780142 6.161262 6.991085 34 H 6.904068 6.389493 8.132978 7.699859 8.489125 35 H 6.154068 4.566857 7.078234 5.745403 6.907986 36 H 7.641028 6.261817 8.679113 7.487941 8.616834 37 H 6.509841 5.479150 7.585260 6.717511 7.680360 38 H 6.877188 5.237891 7.731413 6.311381 7.489379 39 H 8.691698 6.901280 9.567392 7.968595 9.250518 40 H 11.114508 10.187377 12.340973 11.509889 12.527413 41 H 11.112883 9.373154 12.032939 10.440330 11.731625 42 H 9.171243 8.561786 10.321328 9.782314 10.604324 43 H 2.918824 4.306078 4.251701 5.305727 5.288018 44 H 9.808535 8.415120 10.570413 9.286722 10.334967 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306395 3.327114 0.000000 34 H 9.856670 2.570088 1.773805 0.000000 35 H 8.143560 3.051623 4.220264 4.676699 0.000000 36 H 9.884988 2.508027 4.710710 4.521314 1.771463 37 H 8.978663 2.481899 4.887173 4.824646 1.768657 38 H 8.657688 4.021543 2.529927 3.476779 3.440751 39 H 10.394499 4.259545 4.486744 4.652163 3.443399 40 H 13.879114 4.514129 6.118357 4.702429 6.482709 41 H 12.867565 5.747762 6.554956 6.208624 5.499043 42 H 11.900083 4.686920 3.637231 2.543454 6.701518 43 H 6.622182 5.159572 4.588959 5.145643 5.893025 44 H 11.350313 6.844942 4.764525 5.173378 7.097583 45 H 4.571779 6.839147 5.867987 6.892919 6.635772 46 H 4.588670 5.532925 4.465392 5.913558 3.687791 47 H 2.665194 8.940580 7.656428 8.957674 8.102576 48 H 2.666931 8.006109 6.663981 8.250466 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028817 4.587624 2.402018 0.000000 40 H 5.014960 6.205169 5.974236 4.938198 0.000000 41 H 4.424299 6.190695 4.727874 2.497203 4.284116 42 H 6.213493 6.991139 4.555039 5.339306 4.215639 43 H 6.831301 5.669609 6.558447 8.232414 9.326653 44 H 7.099120 8.263961 3.743657 4.595566 6.582405 45 H 7.974338 6.750569 7.385406 9.197521 11.157813 46 H 5.407399 4.835872 4.356398 5.888404 9.426287 47 H 9.672782 8.510438 8.749158 10.620541 13.244715 48 H 7.710276 7.102981 6.418272 7.943946 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129875 0.000000 43 H 10.389996 7.450784 0.000000 44 H 5.499780 4.153195 9.282437 0.000000 45 H 11.556350 9.167832 2.261203 10.224041 0.000000 46 H 8.355386 8.021492 4.768569 7.681409 4.279781 47 H 13.081441 11.122970 4.704109 11.483402 2.451530 48 H 10.377530 10.221782 6.322813 9.308843 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694168916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295839478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000343 -0.000003602 -0.000002231 2 9 0.000000216 -0.000003746 -0.000001537 3 9 0.000000467 -0.000000409 -0.000001618 4 8 0.000000172 0.000001370 0.000000373 5 7 -0.000000963 -0.000002173 0.000003201 6 7 0.000000358 0.000000177 -0.000001326 7 7 -0.000000928 -0.000000257 0.000003532 8 7 -0.000001114 -0.000002968 0.000004647 9 7 -0.000000309 0.000005622 0.000001936 10 6 0.000000084 -0.000000444 -0.000000251 11 6 0.000000465 -0.000000603 -0.000002068 12 6 -0.000000356 -0.000002107 0.000001282 13 6 0.000000169 -0.000000354 -0.000000618 14 6 0.000000949 0.000000986 -0.000003509 15 6 0.000000419 -0.000000986 -0.000001588 16 6 0.000000014 -0.000002185 -0.000000851 17 6 0.000000159 0.000001312 -0.000000515 18 6 0.000000043 -0.000000693 -0.000001144 19 6 0.000000481 -0.000002122 -0.000001455 20 6 0.000000149 0.000001301 -0.000000738 21 6 -0.000001156 -0.000002944 0.000003477 22 6 0.000000252 -0.000002422 -0.000001197 23 6 0.000000249 -0.000000387 -0.000001504 24 6 0.000000228 0.000000755 -0.000000359 25 6 -0.000001677 -0.000000173 0.000005467 26 6 0.000000212 0.000000103 -0.000000213 27 6 0.000000102 0.000002750 -0.000000152 28 6 -0.000000055 0.000001331 0.000000445 29 6 -0.000000045 0.000003911 0.000000698 30 6 -0.000000110 0.000003314 0.000000701 31 6 -0.000000004 0.000004618 0.000001323 32 1 0.000000627 -0.000002035 -0.000002795 33 1 -0.000000431 -0.000001702 0.000001749 34 1 -0.000000394 -0.000003476 0.000000549 35 1 0.000000819 0.000002339 -0.000002794 36 1 0.000001013 0.000001369 -0.000003676 37 1 0.000001245 0.000000786 -0.000004810 38 1 -0.000000534 0.000001589 0.000001842 39 1 0.000000140 0.000002687 0.000000027 40 1 0.000000341 -0.000003506 -0.000001988 41 1 0.000000274 0.000002678 -0.000000617 42 1 -0.000000856 -0.000004584 0.000002669 43 1 0.000000223 -0.000003463 -0.000001284 44 1 -0.000001493 0.000000273 0.000006151 45 1 0.000000114 -0.000001375 -0.000000708 46 1 0.000000160 0.000003152 0.000000043 47 1 -0.000000024 0.000000856 0.000000374 48 1 -0.000000038 0.000005439 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006151 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000092 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= 5.09D-11 DEPred=-1.34D-11 R=-3.81D+00 Trust test=-3.81D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00130 0.00295 0.00355 0.00370 0.00589 Eigenvalues --- 0.00832 0.00945 0.01093 0.01480 0.01595 Eigenvalues --- 0.01801 0.01852 0.01931 0.02107 0.02119 Eigenvalues --- 0.02180 0.02186 0.02204 0.02223 0.02226 Eigenvalues --- 0.02239 0.02248 0.02255 0.02276 0.02289 Eigenvalues --- 0.02300 0.02317 0.02322 0.02332 0.02421 Eigenvalues --- 0.02528 0.02614 0.02934 0.03127 0.04046 Eigenvalues --- 0.04928 0.05151 0.05542 0.05598 0.05679 Eigenvalues --- 0.05767 0.05893 0.06080 0.06378 0.06829 Eigenvalues --- 0.07870 0.08358 0.08557 0.09357 0.12986 Eigenvalues --- 0.15092 0.15334 0.15666 0.15988 0.16000 Eigenvalues --- 0.16003 0.16003 0.16006 0.16009 0.16012 Eigenvalues --- 0.16027 0.16075 0.16276 0.16916 0.17309 Eigenvalues --- 0.18069 0.19426 0.20459 0.22074 0.22155 Eigenvalues --- 0.22340 0.23061 0.23342 0.24043 0.24125 Eigenvalues --- 0.24572 0.24893 0.24933 0.25045 0.25116 Eigenvalues --- 0.25251 0.25620 0.25966 0.26117 0.27697 Eigenvalues --- 0.28558 0.28633 0.29679 0.30565 0.32298 Eigenvalues --- 0.32794 0.33624 0.34248 0.34866 0.34976 Eigenvalues --- 0.35013 0.35189 0.35307 0.35334 0.35889 Eigenvalues --- 0.35921 0.35950 0.35985 0.36044 0.36135 Eigenvalues --- 0.36160 0.36213 0.36458 0.36565 0.36603 Eigenvalues --- 0.37239 0.41417 0.42227 0.42924 0.43512 Eigenvalues --- 0.43825 0.44229 0.45189 0.46178 0.46889 Eigenvalues --- 0.47020 0.47292 0.47847 0.48156 0.48422 Eigenvalues --- 0.49049 0.49340 0.49662 0.51310 0.53103 Eigenvalues --- 0.53788 0.54459 0.55811 0.57210 0.60661 Eigenvalues --- 0.63891 0.66312 1.29063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.27819711D-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: 0.29446 0.70554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 -0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 -0.00000 0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 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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=-3.278159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591610 2.605001 2 9 0 -3.552943 -0.920463 1.743593 3 9 0 -6.929924 -0.948423 -1.487232 4 8 0 -0.781897 0.294413 -1.226491 5 7 0 -2.161055 1.985834 0.795433 6 7 0 1.557125 -1.052896 0.243440 7 7 0 -1.950195 2.721885 -0.316279 8 7 0 -3.767416 3.465814 0.787344 9 7 0 8.635617 0.817395 -1.739850 10 6 0 -1.499675 -0.194221 -0.122509 11 6 0 -0.867839 -1.558421 0.270549 12 6 0 -1.360722 0.809224 1.041898 13 6 0 -2.968095 -0.399479 -0.485019 14 6 0 -0.773108 -2.485086 -0.938213 15 6 0 0.485779 -1.379690 0.890910 16 6 0 -3.928624 -0.755501 0.453833 17 6 0 -3.409841 -0.237384 -1.795166 18 6 0 2.648442 -0.944549 1.073024 19 6 0 -5.262025 -0.945827 0.152878 20 6 0 -4.739060 -0.419183 -2.150577 21 6 0 -3.254293 2.433112 1.428334 22 6 0 2.387833 -1.199245 2.391995 23 6 0 -5.642917 -0.770317 -1.165501 24 6 0 3.942550 -0.573192 0.491531 25 6 0 -2.938430 3.596715 -0.272034 26 6 0 5.117090 -0.566001 1.250334 27 6 0 4.007934 -0.215495 -0.858621 28 6 0 6.324076 -0.208058 0.682065 29 6 0 5.210736 0.143256 -1.437239 30 6 0 6.377870 0.149751 -0.668845 31 6 0 7.623600 0.518315 -1.260302 32 1 0 -1.528121 -1.995595 1.020875 33 1 0 -0.314389 1.100777 1.115771 34 1 0 -1.681948 0.381176 1.986600 35 1 0 -0.089568 -2.061803 -1.669586 36 1 0 -1.750881 -2.614196 -1.399436 37 1 0 -0.400402 -3.461565 -0.634117 38 1 0 -1.004132 1.236123 -1.314557 39 1 0 -2.679875 0.031766 -2.543815 40 1 0 -5.973354 -1.216771 0.917391 41 1 0 -5.075837 -0.292623 -3.168445 42 1 0 -3.625303 1.984706 2.334761 43 1 0 3.061753 -1.176698 3.230775 44 1 0 -3.056505 4.353971 -1.028582 45 1 0 5.093232 -0.849719 2.293129 46 1 0 3.098800 -0.222844 -1.441278 47 1 0 7.227960 -0.206432 1.273760 48 1 0 5.254351 0.419871 -2.480747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532006 4.239813 6.277807 0.000000 5 N 4.945816 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327362 8.662341 3.073591 4.833574 7 N 5.861025 4.480913 6.296031 2.843594 1.349866 8 N 7.011078 4.494423 5.887329 4.798608 2.184217 9 N 9.332587 12.795136 15.667418 9.445984 11.151728 10 C 3.792993 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549690 2.879241 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824993 14 C 3.953193 4.167446 6.369391 2.794422 4.992098 15 C 1.745063 4.153220 7.799629 2.982115 4.282709 16 C 5.203663 1.353452 3.579491 3.718561 3.279620 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237581 9.914637 4.311615 5.638747 19 C 6.511296 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594473 21 C 5.787849 3.381574 5.783215 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037027 5.778073 23 C 7.454658 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607278 11.057442 5.101445 6.625328 25 C 6.977951 4.984503 6.169847 4.057933 2.082963 26 C 4.699758 8.691284 12.360060 6.455464 7.725943 27 C 4.959937 8.027164 10.980395 4.830923 6.755603 28 C 6.070184 9.959411 13.450744 7.374952 8.764900 29 C 6.275320 9.383563 12.189745 5.998242 7.919799 30 C 6.752023 10.275518 13.378084 7.182908 8.855990 31 C 8.175698 11.662272 14.629009 8.408547 10.105402 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250916 3.868825 7.398659 2.520908 2.072708 34 H 3.180730 2.292148 6.432465 3.337899 2.055079 35 H 4.378752 4.994739 6.932773 2.495477 5.172112 36 H 4.823062 3.999348 5.441047 3.070642 5.113312 37 H 3.908743 4.695660 7.048287 3.821493 5.900650 38 H 5.136573 4.527647 6.317996 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325220 3.903605 40 H 6.927741 2.574645 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.645998 2.965589 5.842208 4.860510 2.124513 43 H 2.444681 6.784657 11.051937 6.066715 6.573449 44 H 7.932849 5.979219 6.582486 4.657577 3.120406 45 H 4.431689 8.663910 12.603855 6.943623 7.931465 46 H 4.881841 7.407817 10.055043 3.920905 6.127578 47 H 6.771004 10.814733 14.443660 8.405945 9.653415 48 H 7.094601 9.859512 12.301051 6.166457 8.256745 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004663 2.252489 0.000000 9 N 7.585280 10.849564 12.931978 0.000000 10 C 3.196133 2.957058 4.400720 10.313258 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552303 2.418760 3.593668 10.376173 1.543390 13 C 4.629818 3.287478 4.147085 11.734628 1.526369 14 C 2.979506 5.374466 6.881615 10.003654 2.537978 15 C 1.293751 4.920792 6.448202 8.841263 2.524754 16 C 5.497831 4.074245 4.237536 12.850929 2.558710 17 C 5.430629 3.615930 4.528895 12.091678 2.539367 18 C 1.375108 6.043208 7.790774 6.845653 4.381685 19 C 6.820592 4.963914 4.700955 14.136330 3.846561 20 C 6.765711 4.583528 4.966756 13.437998 3.828483 21 C 6.058545 2.197211 1.319333 12.410394 3.519471 22 C 2.308199 6.444261 7.888268 7.757176 4.737670 23 C 7.342041 5.152946 5.027515 14.378012 4.311168 24 C 2.445797 6.799599 8.708884 5.379374 5.489852 25 C 6.488036 1.320565 1.351530 11.993234 4.057533 26 C 3.731522 7.950534 9.767515 4.820270 6.767902 27 C 2.814648 6.664956 8.758841 4.822746 5.556624 28 C 4.861067 8.834298 10.739955 3.501492 7.865025 29 C 4.195752 7.693166 9.828294 3.503690 6.846314 30 C 5.051555 8.723350 10.772353 2.586546 7.903955 31 C 6.444538 9.869370 11.943026 1.159134 9.221520 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983594 2.711940 4.198173 9.398802 2.148316 34 H 3.948007 3.294560 3.911826 10.978563 2.193774 35 H 2.718301 5.308206 7.079380 9.188230 2.805300 36 H 4.009937 5.448552 6.768673 10.943995 2.747712 37 H 3.225477 6.382628 7.832363 10.058915 3.485065 38 H 3.771869 2.024620 4.126166 9.658207 1.926766 39 H 5.186276 3.568066 4.906327 11.371189 2.703085 40 H 7.562353 5.763746 5.177806 14.987355 4.705402 41 H 7.497677 5.195359 5.611245 13.830293 4.698548 42 H 6.360677 3.221403 2.146713 12.972865 3.912057 43 H 3.347149 7.273250 8.611668 7.729908 5.745990 44 H 7.220653 2.096426 2.142850 12.235971 4.891906 45 H 4.092256 8.317165 9.970070 5.620736 7.052049 46 H 2.429820 5.952260 8.106656 5.641594 4.783925 47 H 5.825498 9.764312 11.602598 3.480167 8.838626 48 H 4.822833 7.866999 10.067297 3.484238 7.180199 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480401 0.000000 16 C 3.169650 3.064035 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376081 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807707 2.431211 4.633202 6.121451 21 C 4.792491 2.524273 3.430219 5.995456 5.367907 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508055 6.981464 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145262 6.625461 8.270997 6.570164 4.715964 27 C 5.181856 5.786578 6.988448 5.292989 4.101436 28 C 7.329152 7.760184 9.367132 7.627593 5.958360 29 C 6.539213 7.055047 8.251942 6.554662 5.483143 30 C 7.503373 7.952820 9.363893 7.625707 6.284008 31 C 8.874732 9.279159 10.659616 8.923501 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542353 4.879643 40 H 5.157657 5.039498 3.415598 5.665196 6.461242 41 H 5.579981 5.722162 3.413909 5.319240 6.970772 42 H 4.941491 2.860346 3.750656 6.231084 5.504985 43 H 4.934606 5.319149 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007646 45 H 6.334623 6.780205 8.538490 6.894196 4.845173 46 H 4.521984 5.207558 6.144334 4.512480 3.688532 47 H 8.268993 8.651633 10.348434 8.608262 6.854203 48 H 6.997462 7.504652 8.500757 6.866472 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188878 6.810075 4.132192 4.811312 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707102 1.466546 9.218338 9.076057 25 C 4.522073 4.152406 7.324302 5.119993 4.785251 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062449 7.476696 2.472041 9.353537 8.844238 28 C 10.269842 10.044237 3.769026 11.621622 11.421971 29 C 9.376130 8.636397 3.748345 10.648629 9.991177 30 C 10.406906 9.859907 4.259135 11.720182 11.229664 31 C 11.747968 11.072217 5.686527 13.045311 12.430079 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116628 4.454891 3.600494 5.440115 5.705876 34 H 2.947705 4.203569 4.620005 4.235614 5.206030 35 H 4.577519 3.790579 4.033220 5.596525 4.954526 36 H 3.410559 2.925404 5.315526 4.185841 3.783055 37 H 4.577638 4.560713 4.306408 5.530252 5.511778 38 H 3.955556 2.861756 4.878234 5.004391 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337458 4.694721 7.037925 4.003435 5.209356 43 H 7.533537 8.247662 2.209210 8.877614 9.507127 44 H 5.391183 4.668301 8.064582 5.860719 5.183904 45 H 9.207919 9.454701 2.733980 10.574557 10.798419 46 H 7.297935 6.518271 2.654316 8.542098 7.872337 47 H 11.200139 11.071679 4.642962 12.561959 12.449133 48 H 9.711863 8.716090 4.613208 10.926815 10.034006 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763975 8.793901 0.000000 24 C 7.855572 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213780 8.082020 0.000000 26 C 8.894178 3.025431 11.029767 1.398348 9.194412 27 C 8.061341 3.762844 9.671656 1.398261 7.945376 28 C 9.963827 4.404580 12.121822 2.416876 10.058858 29 C 9.225598 4.943089 10.895423 2.416971 8.927092 30 C 10.118817 5.206623 12.066172 2.792830 9.941452 31 C 11.367663 6.610791 13.329293 4.220242 11.045800 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771055 6.090846 4.616642 3.878311 34 H 2.644687 4.384654 5.191431 5.897544 4.125513 35 H 6.310060 4.835077 5.723786 4.810860 6.487526 36 H 5.977612 5.788436 4.313068 6.336925 6.423139 37 H 6.866267 4.695711 5.916853 5.335824 7.509461 38 H 3.744257 5.583455 5.056317 5.568235 3.225021 39 H 4.677007 7.180479 3.364922 7.309981 4.235174 40 H 4.579957 8.490243 2.155678 9.945890 5.813359 41 H 5.646064 9.351301 2.135780 9.736810 5.299496 42 H 1.077184 6.804309 4.890066 8.198338 3.140979 43 H 7.494795 1.076210 9.760311 2.939980 8.429551 44 H 3.124942 8.495845 5.741655 8.693357 1.076915 45 H 9.011438 2.729675 11.279775 2.155525 9.531968 46 H 7.459930 4.019056 8.763184 2.137852 7.239082 47 H 10.810583 5.065862 13.112110 3.397103 10.963981 48 H 9.577634 5.880653 11.040691 3.397269 9.060486 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683064 4.930849 6.780145 6.161308 6.991111 34 H 6.904068 6.389527 8.132984 7.699894 8.489146 35 H 6.154076 4.566841 7.078239 5.745389 6.907982 36 H 7.641034 6.261804 8.679118 7.487929 8.616830 37 H 6.509851 5.479123 7.585265 6.717485 7.680350 38 H 6.877185 5.237927 7.731416 6.311417 7.489399 39 H 8.691695 6.901290 9.567391 7.968606 9.250523 40 H 11.114509 10.187389 12.340976 11.509901 12.527421 41 H 11.112880 9.373160 12.032939 10.440337 11.731628 42 H 9.171234 8.561827 10.321326 9.782357 10.604347 43 H 2.918820 4.306081 4.251699 5.305730 5.288018 44 H 9.808529 8.415177 10.570417 9.286785 10.335004 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306423 3.327111 0.000000 34 H 9.856694 2.570083 1.773806 0.000000 35 H 8.143555 3.051623 4.220269 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521310 1.771463 37 H 8.978650 2.481899 4.887174 4.824643 1.768657 38 H 8.657711 4.021543 2.529932 3.476781 3.440754 39 H 10.394506 4.259548 4.486745 4.652162 3.443399 40 H 13.879123 4.514131 6.118355 4.702426 6.482706 41 H 12.867570 5.747766 6.554957 6.208622 5.499041 42 H 11.900110 4.686924 3.637227 2.543453 6.701526 43 H 6.622183 5.159572 4.588951 5.145643 5.893028 44 H 11.350357 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839150 5.867962 6.892904 6.635788 46 H 4.588670 5.532923 4.465460 5.913606 3.687761 47 H 2.665194 8.940581 7.656421 8.957671 8.102586 48 H 2.666931 8.006107 6.664041 8.250511 5.947618 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028820 4.587625 2.402013 0.000000 40 H 5.014954 6.205166 5.974233 4.938198 0.000000 41 H 4.424300 6.190695 4.727869 2.497203 4.284116 42 H 6.213499 6.991144 4.555045 5.339318 4.215653 43 H 6.831303 5.669614 6.558443 8.232410 9.326656 44 H 7.099122 8.263963 3.743661 4.595567 6.582400 45 H 7.974352 6.750594 7.385390 9.197513 11.157810 46 H 5.407376 4.835828 4.356454 5.888421 9.426303 47 H 9.672791 8.510451 8.749153 10.620537 13.244715 48 H 7.710257 7.102944 6.418323 7.943963 11.844294 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389994 7.450774 0.000000 44 H 5.499777 4.153195 9.282430 0.000000 45 H 11.556345 9.167800 2.261195 10.224009 0.000000 46 H 8.355397 8.021553 4.768573 7.681493 4.279781 47 H 13.081438 11.122955 4.704105 11.483391 2.451529 48 H 10.377541 10.221843 6.322816 9.308934 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687396493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289067160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3326 2921. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000003522 -0.000002084 2 9 0.000000204 -0.000003790 -0.000001374 3 9 0.000000399 -0.000000417 -0.000001657 4 8 -0.000000059 0.000001508 0.000000509 5 7 -0.000000667 -0.000001954 0.000002679 6 7 0.000000430 0.000000203 -0.000001249 7 7 -0.000001133 -0.000000294 0.000004029 8 7 -0.000001490 -0.000002395 0.000004727 9 7 -0.000000190 0.000005667 0.000001874 10 6 0.000000008 -0.000000368 -0.000000181 11 6 0.000000504 -0.000000689 -0.000002159 12 6 -0.000000441 -0.000001945 0.000001230 13 6 0.000000151 -0.000000406 -0.000000599 14 6 0.000000934 0.000001061 -0.000003439 15 6 0.000000335 -0.000001068 -0.000001736 16 6 0.000000189 -0.000002084 -0.000001237 17 6 0.000000171 0.000001308 -0.000000394 18 6 0.000000290 -0.000000578 -0.000000981 19 6 0.000000307 -0.000002144 -0.000001550 20 6 0.000000235 0.000001329 -0.000000748 21 6 -0.000000941 -0.000003264 0.000003472 22 6 0.000000267 -0.000002478 -0.000001480 23 6 0.000000344 -0.000000398 -0.000001317 24 6 0.000000116 0.000000729 -0.000000394 25 6 -0.000001223 -0.000000721 0.000005128 26 6 0.000000004 0.000000074 -0.000000365 27 6 0.000000067 0.000002671 0.000000214 28 6 -0.000000022 0.000001307 0.000000359 29 6 -0.000000084 0.000003973 0.000000664 30 6 -0.000000066 0.000003285 0.000000827 31 6 -0.000000082 0.000004604 0.000001369 32 1 0.000000615 -0.000002029 -0.000002789 33 1 -0.000000546 -0.000001721 0.000001704 34 1 -0.000000312 -0.000003461 0.000000604 35 1 0.000000829 0.000002353 -0.000002800 36 1 0.000001009 0.000001359 -0.000003692 37 1 0.000001275 0.000000752 -0.000004817 38 1 -0.000000403 0.000001490 0.000001848 39 1 0.000000115 0.000002647 0.000000023 40 1 0.000000344 -0.000003500 -0.000001974 41 1 0.000000279 0.000002665 -0.000000598 42 1 -0.000000964 -0.000004711 0.000002827 43 1 0.000000151 -0.000003491 -0.000001351 44 1 -0.000001580 0.000000348 0.000006182 45 1 0.000000134 -0.000001422 -0.000000743 46 1 0.000000151 0.000003210 0.000000037 47 1 -0.000000030 0.000000818 0.000000326 48 1 -0.000000018 0.000005493 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000034 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= -6.59D-11 DEPred=-3.28D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00180 0.00272 0.00339 0.00375 0.00580 Eigenvalues --- 0.00840 0.00943 0.01102 0.01489 0.01583 Eigenvalues --- 0.01775 0.01854 0.01931 0.02108 0.02119 Eigenvalues --- 0.02180 0.02187 0.02203 0.02223 0.02227 Eigenvalues --- 0.02239 0.02245 0.02255 0.02280 0.02290 Eigenvalues --- 0.02292 0.02317 0.02321 0.02332 0.02421 Eigenvalues --- 0.02527 0.02600 0.02906 0.03110 0.04026 Eigenvalues --- 0.04931 0.05166 0.05572 0.05617 0.05679 Eigenvalues --- 0.05763 0.05914 0.06096 0.06386 0.06853 Eigenvalues --- 0.07818 0.08334 0.08578 0.09349 0.12969 Eigenvalues --- 0.14955 0.15233 0.15634 0.15986 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16024 0.16078 0.16275 0.16937 0.17280 Eigenvalues --- 0.17902 0.19358 0.20587 0.21785 0.22086 Eigenvalues --- 0.22306 0.23013 0.23253 0.23999 0.24136 Eigenvalues --- 0.24548 0.24872 0.24926 0.25019 0.25122 Eigenvalues --- 0.25242 0.25623 0.25947 0.26059 0.27678 Eigenvalues --- 0.28593 0.28639 0.29713 0.30582 0.32277 Eigenvalues --- 0.32894 0.33655 0.34250 0.34785 0.34974 Eigenvalues --- 0.35002 0.35117 0.35304 0.35327 0.35888 Eigenvalues --- 0.35919 0.35948 0.35987 0.36043 0.36113 Eigenvalues --- 0.36142 0.36201 0.36471 0.36565 0.36613 Eigenvalues --- 0.37258 0.41336 0.42185 0.42925 0.43189 Eigenvalues --- 0.43747 0.44273 0.45087 0.46180 0.46730 Eigenvalues --- 0.47011 0.47301 0.47783 0.48110 0.48415 Eigenvalues --- 0.49054 0.49301 0.49699 0.51276 0.52902 Eigenvalues --- 0.53716 0.54450 0.55715 0.57178 0.60852 Eigenvalues --- 0.63873 0.66351 1.29057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.62154111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01255 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00282 D108 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 -0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.697932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591615 2.605002 2 9 0 -3.552943 -0.920458 1.743595 3 9 0 -6.929924 -0.948423 -1.487231 4 8 0 -0.781896 0.294410 -1.226491 5 7 0 -2.161053 1.985834 0.795430 6 7 0 1.557124 -1.052898 0.243441 7 7 0 -1.950191 2.721885 -0.316283 8 7 0 -3.767414 3.465815 0.787337 9 7 0 8.635613 0.817403 -1.739849 10 6 0 -1.499674 -0.194222 -0.122509 11 6 0 -0.867839 -1.558422 0.270552 12 6 0 -1.360721 0.809224 1.041897 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773110 -2.485089 -0.938209 15 6 0 0.485779 -1.379692 0.890911 16 6 0 -3.928624 -0.755498 0.453834 17 6 0 -3.409841 -0.237387 -1.795166 18 6 0 2.648442 -0.944551 1.073024 19 6 0 -5.262025 -0.945824 0.152880 20 6 0 -4.739059 -0.419186 -2.150577 21 6 0 -3.254291 2.433114 1.428330 22 6 0 2.387833 -1.199248 2.391996 23 6 0 -5.642917 -0.770317 -1.165500 24 6 0 3.942549 -0.573193 0.491532 25 6 0 -2.938426 3.596715 -0.272039 26 6 0 5.117091 -0.566012 1.250331 27 6 0 4.007930 -0.215483 -0.858617 28 6 0 6.324077 -0.208067 0.682063 29 6 0 5.210731 0.143271 -1.437236 30 6 0 6.377867 0.149755 -0.668844 31 6 0 7.623597 0.518322 -1.260302 32 1 0 -1.528122 -1.995594 1.020878 33 1 0 -0.314388 1.100777 1.115770 34 1 0 -1.681948 0.381178 1.986600 35 1 0 -0.089570 -2.061807 -1.669584 36 1 0 -1.750883 -2.614198 -1.399432 37 1 0 -0.400404 -3.461568 -0.634113 38 1 0 -1.004131 1.236120 -1.314559 39 1 0 -2.679874 0.031760 -2.543816 40 1 0 -5.973355 -1.216766 0.917393 41 1 0 -5.075836 -0.292628 -3.168445 42 1 0 -3.625303 1.984708 2.334756 43 1 0 3.061754 -1.176701 3.230776 44 1 0 -3.056499 4.353970 -1.028589 45 1 0 5.093235 -0.849741 2.293123 46 1 0 3.098794 -0.222825 -1.441272 47 1 0 7.227962 -0.206449 1.273754 48 1 0 5.254344 0.419895 -2.480741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532008 4.239813 6.277807 0.000000 5 N 4.945821 3.359004 6.046696 2.975089 0.000000 6 N 2.557870 5.327362 8.662340 3.073590 4.833573 7 N 5.861029 4.480911 6.296032 2.843594 1.349866 8 N 7.011083 4.494420 5.887327 4.798607 2.184217 9 N 9.332587 12.795134 15.667415 9.445980 11.151721 10 C 3.792995 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549694 2.879239 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953192 4.167447 6.369390 2.794422 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279619 17 C 6.194918 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237581 9.914637 4.311614 5.638746 19 C 6.511298 2.334948 2.339200 4.848959 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787855 3.381572 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037028 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607277 11.057440 5.101443 6.625326 25 C 6.977956 4.984502 6.169848 4.057933 2.082963 26 C 4.699758 8.691285 12.360059 6.455465 7.725946 27 C 4.959937 8.027160 10.980392 4.830917 6.755592 28 C 6.070184 9.959411 13.450744 7.374952 8.764901 29 C 6.275320 9.383559 12.189742 5.998236 7.919788 30 C 6.752023 10.275515 13.378082 7.182904 8.855984 31 C 8.175698 11.662270 14.629006 8.408543 10.105395 32 H 2.792024 2.403776 6.047036 3.294182 4.037722 33 H 3.250920 3.868823 7.398659 2.520908 2.072708 34 H 3.180735 2.292146 6.432464 3.337899 2.055079 35 H 4.378750 4.994739 6.932772 2.495477 5.172112 36 H 4.823061 3.999349 5.441047 3.070642 5.113312 37 H 3.908740 4.695661 7.048287 3.821494 5.900650 38 H 5.136576 4.527646 6.317996 0.971577 2.520436 39 H 6.388161 4.477819 4.487767 2.325220 3.903607 40 H 6.927743 2.574646 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646004 2.965585 5.842205 4.860510 2.124513 43 H 2.444681 6.784658 11.051938 6.066715 6.573450 44 H 7.932854 5.979218 6.582488 4.657576 3.120407 45 H 4.431690 8.663913 12.603856 6.943626 7.931474 46 H 4.881840 7.407811 10.055038 3.920895 6.127561 47 H 6.771004 10.814734 14.443660 8.405945 9.653420 48 H 7.094601 9.859506 12.301046 6.166448 8.256729 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004662 2.252489 0.000000 9 N 7.585280 10.849555 12.931969 0.000000 10 C 3.196132 2.957059 4.400720 10.313255 0.000000 11 C 2.477244 4.453862 5.823878 10.000093 1.553948 12 C 3.552302 2.418760 3.593668 10.376168 1.543390 13 C 4.629817 3.287478 4.147084 11.734625 1.526369 14 C 2.979506 5.374466 6.881615 10.003656 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497831 4.074245 4.237535 12.850927 2.558710 17 C 5.430628 3.615932 4.528895 12.091675 2.539367 18 C 1.375108 6.043207 7.790773 6.845653 4.381684 19 C 6.820591 4.963914 4.700953 14.136327 3.846561 20 C 6.765710 4.583530 4.966756 13.437995 3.828483 21 C 6.058544 2.197211 1.319333 12.410387 3.519471 22 C 2.308199 6.444262 7.888270 7.757176 4.737671 23 C 7.342040 5.152947 5.027514 14.378009 4.311168 24 C 2.445796 6.799595 8.708881 5.379374 5.489851 25 C 6.488034 1.320565 1.351530 11.993223 4.057533 26 C 3.731521 7.950536 9.767519 4.820271 6.767902 27 C 2.814648 6.664943 8.758829 4.822746 5.556619 28 C 4.861066 8.834298 10.739957 3.501492 7.865024 29 C 4.195752 7.693152 9.828281 3.503691 6.846309 30 C 5.051555 8.723343 10.772346 2.586546 7.903953 31 C 6.444538 9.869361 11.943018 1.159134 9.221517 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983593 2.711940 4.198174 9.398797 2.148316 34 H 3.948007 3.294560 3.911826 10.978560 2.193774 35 H 2.718302 5.308206 7.079379 9.188232 2.805300 36 H 4.009938 5.448552 6.768672 10.943997 2.747712 37 H 3.225478 6.382628 7.832363 10.058919 3.485065 38 H 3.771868 2.024620 4.126165 9.658201 1.926766 39 H 5.186274 3.568068 4.906328 11.371185 2.703085 40 H 7.562352 5.763746 5.177804 14.987352 4.705402 41 H 7.497676 5.195361 5.611245 13.830289 4.698548 42 H 6.360676 3.221403 2.146714 12.972859 3.912057 43 H 3.347148 7.273251 8.611671 7.729908 5.745990 44 H 7.220651 2.096426 2.142850 12.235959 4.891906 45 H 4.092255 8.317173 9.970081 5.620736 7.052052 46 H 2.429820 5.952240 8.106637 5.641594 4.783917 47 H 5.825498 9.764315 11.602604 3.480167 8.838627 48 H 4.822833 7.866979 10.067277 3.484238 7.180192 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376080 5.854065 4.257385 2.213509 19 C 4.438242 4.369293 2.442852 4.869309 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508053 6.981463 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145262 6.625463 8.270997 6.570162 4.715963 27 C 5.181856 5.786570 6.988443 5.292994 4.101436 28 C 7.329151 7.760185 9.367132 7.627592 5.958359 29 C 6.539213 7.055038 8.251938 6.554666 5.483143 30 C 7.503372 7.952816 9.363891 7.625708 6.284008 31 C 8.874732 9.279155 10.659613 8.923503 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705781 3.898968 2.123131 3.542351 4.879642 40 H 5.157657 5.039497 3.415598 5.665197 6.461243 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750654 6.231083 5.504986 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007646 45 H 6.334622 6.780212 8.538492 6.894192 4.845173 46 H 4.521984 5.207545 6.144327 4.512488 3.688532 47 H 8.268993 8.651637 10.348435 8.608259 6.854203 48 H 6.997462 7.504641 8.500751 6.866479 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188878 6.810075 4.132190 4.811312 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707100 1.466545 9.218337 9.076056 25 C 4.522073 4.152408 7.324301 5.119993 4.785253 26 C 9.082691 9.060442 2.503789 10.443884 10.427437 27 C 8.062446 7.476692 2.472041 9.353534 8.844234 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376126 8.636392 3.748345 10.648625 9.991173 30 C 10.406904 9.859904 4.259135 11.720180 11.229661 31 C 11.747966 11.072214 5.686527 13.045309 12.430076 32 H 2.760758 3.816053 4.307098 3.974604 4.780513 33 H 4.116627 4.454892 3.600493 5.440115 5.705876 34 H 2.947704 4.203569 4.620005 4.235613 5.206029 35 H 4.577519 3.790578 4.033220 5.596525 4.954525 36 H 3.410559 2.925402 5.315526 4.185841 3.783054 37 H 4.577638 4.560712 4.306408 5.530252 5.511776 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337455 4.694720 7.037926 4.003431 5.209354 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391183 4.668303 8.064581 5.860720 5.183906 45 H 9.207921 9.454702 2.733980 10.574559 10.798420 46 H 7.297929 6.518265 2.654316 8.542093 7.872332 47 H 11.200140 11.071679 4.642962 12.561959 12.449132 48 H 9.711857 8.716084 4.613208 10.926809 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763974 8.793901 0.000000 24 C 7.855570 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213781 8.082016 0.000000 26 C 8.894182 3.025432 11.029767 1.398348 9.194414 27 C 8.061330 3.762844 9.671652 1.398261 7.945362 28 C 9.963828 4.404580 12.121821 2.416876 10.058858 29 C 9.225586 4.943088 10.895419 2.416971 8.927077 30 C 10.118811 5.206623 12.066170 2.792830 9.941444 31 C 11.367657 6.610790 13.329290 4.220242 11.045791 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242815 3.771056 6.090846 4.616640 3.878311 34 H 2.644687 4.384656 5.191430 5.897543 4.125513 35 H 6.310059 4.835076 5.723785 4.810860 6.487525 36 H 5.977611 5.788435 4.313068 6.336925 6.423139 37 H 6.866266 4.695710 5.916852 5.335825 7.509461 38 H 3.744256 5.583456 5.056317 5.568233 3.225020 39 H 4.677007 7.180479 3.364923 7.309979 4.235177 40 H 4.579955 8.490243 2.155678 9.945889 5.813359 41 H 5.646064 9.351301 2.135780 9.736808 5.299498 42 H 1.077184 6.804312 4.890063 8.198337 3.140979 43 H 7.494797 1.076210 9.760311 2.939979 8.429552 44 H 3.124942 8.495846 5.741656 8.693353 1.076914 45 H 9.011448 2.729676 11.279776 2.155525 9.531978 46 H 7.459914 4.019056 8.763179 2.137852 7.239061 47 H 10.810588 5.065862 13.112110 3.397103 10.963985 48 H 9.577617 5.880652 11.040686 3.397269 9.060464 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111396 8.060216 7.485266 8.364350 33 H 5.683067 4.930839 6.780146 6.161298 6.991107 34 H 6.904071 6.389520 8.132986 7.699887 8.489144 35 H 6.154074 4.566846 7.078238 5.745393 6.907983 36 H 7.641033 6.261808 8.679116 7.487932 8.616831 37 H 6.509849 5.479131 7.585264 6.717492 7.680353 38 H 6.877187 5.237918 7.731416 6.311408 7.489395 39 H 8.691694 6.901286 9.567390 7.968601 9.250520 40 H 11.114510 10.187385 12.340976 11.509898 12.527419 41 H 11.112880 9.373157 12.032937 10.440333 11.731626 42 H 9.171238 8.561818 10.321328 9.782347 10.604343 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808531 8.415162 10.570417 9.286769 10.334995 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306418 3.327111 0.000000 34 H 9.856690 2.570083 1.773806 0.000000 35 H 8.143557 3.051623 4.220270 4.676700 0.000000 36 H 9.884984 2.508026 4.710711 4.521310 1.771463 37 H 8.978654 2.481899 4.887174 4.824643 1.768657 38 H 8.657706 4.021543 2.529933 3.476781 3.440754 39 H 10.394502 4.259547 4.486746 4.652162 3.443397 40 H 13.879121 4.514131 6.118355 4.702425 6.482706 41 H 12.867566 5.747765 6.554957 6.208622 5.499040 42 H 11.900105 4.686923 3.637227 2.543453 6.701525 43 H 6.622182 5.159573 4.588952 5.145645 5.893028 44 H 11.350346 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839149 5.867970 6.892911 6.635783 46 H 4.588670 5.532924 4.465444 5.913595 3.687770 47 H 2.665194 8.940581 7.656425 8.957675 8.102584 48 H 2.666931 8.006108 6.664027 8.250501 5.947624 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028818 4.587624 2.402014 0.000000 40 H 5.014954 6.205166 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339317 4.215649 43 H 6.831302 5.669613 6.558444 8.232410 9.326657 44 H 7.099122 8.263963 3.743660 4.595570 6.582400 45 H 7.974348 6.750587 7.385395 9.197514 11.157811 46 H 5.407382 4.835840 4.356440 5.888414 9.426298 47 H 9.672788 8.510448 8.749155 10.620537 13.244716 48 H 7.710263 7.102955 6.418310 7.943956 11.844289 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389994 7.450777 0.000000 44 H 5.499781 4.153195 9.282431 0.000000 45 H 11.556346 9.167810 2.261197 10.224019 0.000000 46 H 8.355392 8.021538 4.768572 7.681471 4.279781 47 H 13.081438 11.122961 4.704106 11.483395 2.451529 48 H 10.377536 10.221829 6.322815 9.308910 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688643357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3290314014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2587 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2075 120. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000337 -0.000003336 -0.000002052 2 9 0.000000155 -0.000003805 -0.000001405 3 9 0.000000387 -0.000000420 -0.000001661 4 8 -0.000000081 0.000001468 0.000000550 5 7 -0.000000895 -0.000001833 0.000002873 6 7 0.000000282 0.000000258 -0.000001242 7 7 -0.000000958 -0.000000260 0.000003961 8 7 -0.000001340 -0.000002461 0.000005016 9 7 -0.000000233 0.000005640 0.000001889 10 6 0.000000014 -0.000000378 -0.000000215 11 6 0.000000512 -0.000000722 -0.000002142 12 6 -0.000000395 -0.000001969 0.000001240 13 6 0.000000108 -0.000000400 -0.000000650 14 6 0.000000928 0.000001056 -0.000003461 15 6 0.000000460 -0.000001171 -0.000001806 16 6 0.000000250 -0.000002091 -0.000001197 17 6 0.000000192 0.000001313 -0.000000366 18 6 0.000000181 -0.000000519 -0.000001047 19 6 0.000000306 -0.000002155 -0.000001509 20 6 0.000000283 0.000001344 -0.000000767 21 6 -0.000001014 -0.000003354 0.000003387 22 6 0.000000255 -0.000002647 -0.000001370 23 6 0.000000304 -0.000000402 -0.000001332 24 6 0.000000158 0.000000755 -0.000000409 25 6 -0.000001342 -0.000000783 0.000004967 26 6 0.000000122 0.000000091 -0.000000303 27 6 0.000000117 0.000002707 0.000000068 28 6 0.000000008 0.000001366 0.000000209 29 6 0.000000068 0.000003956 0.000000733 30 6 -0.000000046 0.000003295 0.000000759 31 6 -0.000000230 0.000004576 0.000001457 32 1 0.000000628 -0.000002011 -0.000002804 33 1 -0.000000527 -0.000001707 0.000001703 34 1 -0.000000285 -0.000003449 0.000000565 35 1 0.000000821 0.000002347 -0.000002793 36 1 0.000001020 0.000001353 -0.000003694 37 1 0.000001272 0.000000759 -0.000004820 38 1 -0.000000397 0.000001490 0.000001862 39 1 0.000000104 0.000002647 0.000000030 40 1 0.000000336 -0.000003505 -0.000001976 41 1 0.000000271 0.000002667 -0.000000602 42 1 -0.000000910 -0.000004641 0.000002715 43 1 0.000000192 -0.000003509 -0.000001315 44 1 -0.000001572 0.000000375 0.000006163 45 1 0.000000115 -0.000001412 -0.000000717 46 1 0.000000135 0.000003190 0.000000047 47 1 -0.000000063 0.000000829 0.000000335 48 1 -0.000000036 0.000005458 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000022 Search for a local minimum. Step number 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= 1.73D-11 DEPred=-3.70D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00166 0.00279 0.00326 0.00374 0.00588 Eigenvalues --- 0.00835 0.00945 0.01088 0.01490 0.01587 Eigenvalues --- 0.01775 0.01853 0.01929 0.02107 0.02119 Eigenvalues --- 0.02180 0.02186 0.02205 0.02222 0.02226 Eigenvalues --- 0.02239 0.02246 0.02255 0.02277 0.02290 Eigenvalues --- 0.02294 0.02317 0.02321 0.02332 0.02421 Eigenvalues --- 0.02528 0.02635 0.02879 0.03161 0.04034 Eigenvalues --- 0.04926 0.05150 0.05568 0.05609 0.05680 Eigenvalues --- 0.05766 0.05898 0.06098 0.06379 0.06831 Eigenvalues --- 0.07865 0.08334 0.08591 0.09350 0.12999 Eigenvalues --- 0.15010 0.15328 0.15653 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16025 0.16076 0.16267 0.16922 0.17314 Eigenvalues --- 0.18011 0.19311 0.20420 0.22048 0.22096 Eigenvalues --- 0.22351 0.23029 0.23280 0.24017 0.24125 Eigenvalues --- 0.24531 0.24883 0.24943 0.25014 0.25124 Eigenvalues --- 0.25233 0.25626 0.25971 0.26068 0.27703 Eigenvalues --- 0.28538 0.28631 0.29673 0.30541 0.32280 Eigenvalues --- 0.32791 0.33637 0.34246 0.34829 0.34975 Eigenvalues --- 0.35004 0.35129 0.35303 0.35338 0.35891 Eigenvalues --- 0.35920 0.35949 0.35988 0.36044 0.36133 Eigenvalues --- 0.36149 0.36200 0.36459 0.36554 0.36597 Eigenvalues --- 0.37276 0.41397 0.42232 0.42924 0.43421 Eigenvalues --- 0.43792 0.44201 0.45128 0.46192 0.46827 Eigenvalues --- 0.47026 0.47300 0.47840 0.48109 0.48425 Eigenvalues --- 0.49095 0.49321 0.49701 0.51355 0.52984 Eigenvalues --- 0.53731 0.54423 0.55843 0.57230 0.60676 Eigenvalues --- 0.63865 0.66344 1.29045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.76316386D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65938699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79459 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.498224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591606 2.605001 2 9 0 -3.552943 -0.920466 1.743592 3 9 0 -6.929924 -0.948424 -1.487234 4 8 0 -0.781897 0.294415 -1.226490 5 7 0 -2.161057 1.985834 0.795435 6 7 0 1.557125 -1.052895 0.243440 7 7 0 -1.950197 2.721886 -0.316277 8 7 0 -3.767419 3.465813 0.787347 9 7 0 8.635619 0.817388 -1.739851 10 6 0 -1.499675 -0.194220 -0.122508 11 6 0 -0.867838 -1.558420 0.270549 12 6 0 -1.360723 0.809224 1.041899 13 6 0 -2.968095 -0.399479 -0.485020 14 6 0 -0.773107 -2.485084 -0.938214 15 6 0 0.485780 -1.379688 0.890909 16 6 0 -3.928624 -0.755503 0.453832 17 6 0 -3.409841 -0.237382 -1.795166 18 6 0 2.648442 -0.944548 1.073023 19 6 0 -5.262025 -0.945829 0.152877 20 6 0 -4.739060 -0.419181 -2.150578 21 6 0 -3.254295 2.433111 1.428337 22 6 0 2.387833 -1.199243 2.391995 23 6 0 -5.642917 -0.770317 -1.165502 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938433 3.596715 -0.272031 26 6 0 5.117090 -0.565996 1.250334 27 6 0 4.007936 -0.215500 -0.858623 28 6 0 6.324076 -0.208055 0.682066 29 6 0 5.210738 0.143250 -1.437242 30 6 0 6.377871 0.149748 -0.668846 31 6 0 7.623602 0.518311 -1.260303 32 1 0 -1.528120 -1.995594 1.020875 33 1 0 -0.314391 1.100778 1.115773 34 1 0 -1.681949 0.381176 1.986601 35 1 0 -0.089568 -2.061801 -1.669587 36 1 0 -1.750880 -2.614194 -1.399436 37 1 0 -0.400400 -3.461563 -0.634119 38 1 0 -1.004133 1.236125 -1.314556 39 1 0 -2.679875 0.031769 -2.543815 40 1 0 -5.973354 -1.216775 0.917389 41 1 0 -5.075837 -0.292620 -3.168446 42 1 0 -3.625305 1.984704 2.334763 43 1 0 3.061753 -1.176696 3.230775 44 1 0 -3.056508 4.353972 -1.028579 45 1 0 5.093231 -0.849710 2.293131 46 1 0 3.098802 -0.222852 -1.441281 47 1 0 7.227959 -0.206426 1.273761 48 1 0 5.254354 0.419860 -2.480750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532004 4.239813 6.277807 0.000000 5 N 4.945813 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327363 8.662341 3.073591 4.833576 7 N 5.861022 4.480913 6.296030 2.843594 1.349866 8 N 7.011075 4.494424 5.887329 4.798608 2.184216 9 N 9.332587 12.795138 15.667419 9.445986 11.151733 10 C 3.792991 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549687 2.879241 6.364106 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167445 6.369391 2.794422 4.992098 15 C 1.745063 4.153220 7.799629 2.982114 4.282710 16 C 5.203663 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237582 9.914637 4.311614 5.638748 19 C 6.511296 2.334947 2.339200 4.848959 4.315499 20 C 7.345606 4.101551 2.349470 4.125808 4.594473 21 C 5.787847 3.381576 5.783216 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037026 5.778072 23 C 7.454658 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057442 5.101446 6.625331 25 C 6.977948 4.984504 6.169847 4.057933 2.082963 26 C 4.699757 8.691285 12.360060 6.455464 7.725943 27 C 4.959938 8.027166 10.980396 4.830925 6.755609 28 C 6.070184 9.959412 13.450745 7.374952 8.764901 29 C 6.275320 9.383566 12.189746 5.998245 7.919806 30 C 6.752023 10.275519 13.378085 7.182909 8.855994 31 C 8.175698 11.662274 14.629010 8.408549 10.105407 32 H 2.792025 2.403774 6.047038 3.294182 4.037722 33 H 3.250913 3.868825 7.398659 2.520908 2.072708 34 H 3.180728 2.292148 6.432465 3.337899 2.055079 35 H 4.378753 4.994738 6.932772 2.495477 5.172112 36 H 4.823063 3.999347 5.441047 3.070643 5.113312 37 H 3.908745 4.695659 7.048287 3.821494 5.900650 38 H 5.136571 4.527647 6.317996 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903605 40 H 6.927741 2.574645 2.601779 5.816454 4.980480 41 H 8.293884 5.180879 2.587313 4.749076 5.422144 42 H 5.645995 2.965591 5.842209 4.860511 2.124513 43 H 2.444681 6.784657 11.051938 6.066714 6.573448 44 H 7.932847 5.979220 6.582485 4.657577 3.120407 45 H 4.431689 8.663909 12.603855 6.943622 7.931463 46 H 4.881841 7.407820 10.055044 3.920909 6.127586 47 H 6.771004 10.814733 14.443660 8.405944 9.653416 48 H 7.094601 9.859515 12.301053 6.166461 8.256754 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004665 2.252489 0.000000 9 N 7.585280 10.849571 12.931985 0.000000 10 C 3.196133 2.957058 4.400721 10.313260 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552304 2.418760 3.593668 10.376177 1.543390 13 C 4.629819 3.287477 4.147085 11.734630 1.526369 14 C 2.979505 5.374466 6.881616 10.003653 2.537978 15 C 1.293751 4.920792 6.448202 8.841263 2.524754 16 C 5.497832 4.074245 4.237538 12.850931 2.558710 17 C 5.430629 3.615929 4.528895 12.091679 2.539367 18 C 1.375108 6.043209 7.790775 6.845653 4.381685 19 C 6.820592 4.963914 4.700956 14.136331 3.846561 20 C 6.765712 4.583527 4.966756 13.437999 3.828483 21 C 6.058546 2.197211 1.319333 12.410400 3.519471 22 C 2.308199 6.444261 7.888268 7.757176 4.737670 23 C 7.342041 5.152945 5.027515 14.378013 4.311168 24 C 2.445797 6.799601 8.708886 5.379374 5.489853 25 C 6.488037 1.320565 1.351530 11.993241 4.057533 26 C 3.731522 7.950534 9.767515 4.820270 6.767902 27 C 2.814648 6.664963 8.758848 4.822745 5.556626 28 C 4.861067 8.834300 10.739957 3.501492 7.865025 29 C 4.195752 7.693174 9.828302 3.503690 6.846317 30 C 5.051555 8.723355 10.772358 2.586546 7.903957 31 C 6.444538 9.869375 11.943032 1.159134 9.221522 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983596 2.711940 4.198173 9.398807 2.148316 34 H 3.948009 3.294560 3.911826 10.978567 2.193774 35 H 2.718301 5.308206 7.079380 9.188229 2.805301 36 H 4.009937 5.448552 6.768673 10.943994 2.747712 37 H 3.225476 6.382628 7.832364 10.058912 3.485065 38 H 3.771870 2.024620 4.126167 9.658210 1.926766 39 H 5.186276 3.568065 4.906327 11.371190 2.703085 40 H 7.562353 5.763746 5.177808 14.987356 4.705402 41 H 7.497677 5.195357 5.611245 13.830294 4.698548 42 H 6.360678 3.221403 2.146713 12.972870 3.912058 43 H 3.347149 7.273250 8.611667 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235978 4.891906 45 H 4.092256 8.317162 9.970067 5.620736 7.052049 46 H 2.429820 5.952270 8.106665 5.641594 4.783929 47 H 5.825498 9.764312 11.602598 3.480167 8.838627 48 H 4.822833 7.867009 10.067307 3.484238 7.180203 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480401 0.000000 16 C 3.169650 3.064035 1.389536 3.858306 4.479688 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376082 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869309 5.811212 20 C 4.705962 4.807707 2.431211 4.633202 6.121451 21 C 4.792491 2.524273 3.430220 5.995456 5.367907 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167894 6.493157 24 C 4.915216 5.508057 6.981465 5.285540 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151606 26 C 6.145262 6.625461 8.270997 6.570165 4.715964 27 C 5.181856 5.786583 6.988450 5.292988 4.101436 28 C 7.329152 7.760186 9.367133 7.627594 5.958360 29 C 6.539214 7.055052 8.251944 6.554660 5.483143 30 C 7.503373 7.952823 9.363895 7.625706 6.284008 31 C 8.874733 9.279163 10.659618 8.923500 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157847 2.616018 34 H 2.714708 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747319 3.731808 39 H 3.705783 3.898967 2.123131 3.542354 4.879643 40 H 5.157656 5.039498 3.415598 5.665195 6.461242 41 H 5.579981 5.722162 3.413909 5.319240 6.970772 42 H 4.941491 2.860346 3.750657 6.231084 5.504986 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007646 45 H 6.334623 6.780204 8.538489 6.894197 4.845174 46 H 4.521984 5.207565 6.144336 4.512477 3.688532 47 H 8.268994 8.651634 10.348434 8.608262 6.854203 48 H 6.997462 7.504659 8.500760 6.866470 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188878 6.810076 4.132192 4.811312 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707102 1.466546 9.218339 9.076058 25 C 4.522074 4.152405 7.324303 5.119993 4.785250 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062451 7.476698 2.472042 9.353539 8.844239 28 C 10.269842 10.044237 3.769026 11.621622 11.421971 29 C 9.376132 8.636398 3.748345 10.648631 9.991178 30 C 10.406908 9.859908 4.259135 11.720184 11.229664 31 C 11.747970 11.072219 5.686526 13.045312 12.430080 32 H 2.760758 3.816055 4.307098 3.974604 4.780515 33 H 4.116628 4.454891 3.600495 5.440115 5.705876 34 H 2.947705 4.203569 4.620006 4.235614 5.206029 35 H 4.577518 3.790579 4.033220 5.596524 4.954526 36 H 3.410558 2.925404 5.315526 4.185840 3.783056 37 H 4.577637 4.560714 4.306407 5.530251 5.511778 38 H 3.955556 2.861755 4.878234 5.004391 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337460 4.694721 7.037926 4.003437 5.209357 43 H 7.533538 8.247662 2.209210 8.877614 9.507127 44 H 5.391183 4.668301 8.064583 5.860719 5.183903 45 H 9.207918 9.454700 2.733980 10.574557 10.798418 46 H 7.297937 6.518273 2.654316 8.542100 7.872339 47 H 11.200139 11.071679 4.642962 12.561959 12.449133 48 H 9.711866 8.716093 4.613208 10.926817 10.034008 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763976 8.793902 0.000000 24 C 7.855574 2.533940 9.729636 0.000000 25 C 2.084465 7.646395 5.213779 8.082022 0.000000 26 C 8.894178 3.025431 11.029767 1.398348 9.194412 27 C 8.061347 3.762844 9.671657 1.398261 7.945383 28 C 9.963828 4.404580 12.121822 2.416876 10.058859 29 C 9.225605 4.943089 10.895424 2.416971 8.927100 30 C 10.118821 5.206623 12.066173 2.792830 9.941457 31 C 11.367669 6.610790 13.329294 4.220242 11.045806 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771055 6.090846 4.616645 3.878311 34 H 2.644687 4.384655 5.191431 5.897547 4.125513 35 H 6.310060 4.835077 5.723785 4.810860 6.487526 36 H 5.977612 5.788436 4.313068 6.336924 6.423139 37 H 6.866267 4.695711 5.916853 5.335823 7.509461 38 H 3.744257 5.583454 5.056317 5.568236 3.225021 39 H 4.677006 7.180479 3.364922 7.309982 4.235173 40 H 4.579958 8.490243 2.155678 9.945890 5.813360 41 H 5.646064 9.351301 2.135780 9.736810 5.299494 42 H 1.077184 6.804309 4.890067 8.198340 3.140979 43 H 7.494794 1.076210 9.760311 2.939980 8.429551 44 H 3.124942 8.495844 5.741654 8.693360 1.076915 45 H 9.011435 2.729675 11.279774 2.155525 9.531966 46 H 7.459939 4.019057 8.763185 2.137852 7.239091 47 H 10.810583 5.065861 13.112110 3.397103 10.963981 48 H 9.577643 5.880653 11.040693 3.397269 9.060497 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683065 4.930855 6.780147 6.161314 6.991115 34 H 6.904068 6.389531 8.132986 7.699899 8.489150 35 H 6.154076 4.566840 7.078240 5.745387 6.907981 36 H 7.641035 6.261803 8.679118 7.487927 8.616829 37 H 6.509852 5.479120 7.585265 6.717481 7.680348 38 H 6.877185 5.237931 7.731417 6.311422 7.489402 39 H 8.691695 6.901292 9.567391 7.968608 9.250524 40 H 11.114509 10.187390 12.340976 11.509903 12.527422 41 H 11.112880 9.373161 12.032939 10.440339 11.731629 42 H 9.171234 8.561833 10.321327 9.782363 10.604351 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808529 8.415184 10.570419 9.286794 10.335009 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306428 3.327111 0.000000 34 H 9.856697 2.570083 1.773806 0.000000 35 H 8.143554 3.051623 4.220270 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521310 1.771463 37 H 8.978648 2.481899 4.887175 4.824643 1.768657 38 H 8.657714 4.021543 2.529933 3.476781 3.440754 39 H 10.394507 4.259549 4.486745 4.652162 3.443400 40 H 13.879124 4.514131 6.118356 4.702427 6.482705 41 H 12.867570 5.747767 6.554957 6.208621 5.499041 42 H 11.900115 4.686924 3.637226 2.543453 6.701526 43 H 6.622182 5.159572 4.588951 5.145643 5.893028 44 H 11.350363 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839150 5.867959 6.892903 6.635789 46 H 4.588670 5.532923 4.465468 5.913612 3.687758 47 H 2.665194 8.940581 7.656421 8.957672 8.102587 48 H 2.666931 8.006107 6.664049 8.250517 5.947615 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028821 4.587627 2.402012 0.000000 40 H 5.014953 6.205165 5.974233 4.938198 0.000000 41 H 4.424301 6.190696 4.727869 2.497203 4.284116 42 H 6.213500 6.991144 4.555046 5.339318 4.215655 43 H 6.831303 5.669614 6.558442 8.232410 9.326657 44 H 7.099122 8.263964 3.743661 4.595566 6.582401 45 H 7.974353 6.750596 7.385388 9.197512 11.157809 46 H 5.407374 4.835822 4.356461 5.888423 9.426305 47 H 9.672791 8.510452 8.749153 10.620537 13.244715 48 H 7.710255 7.102939 6.418329 7.943965 11.844296 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389994 7.450774 0.000000 44 H 5.499776 4.153195 9.282429 0.000000 45 H 11.556345 9.167797 2.261194 10.224006 0.000000 46 H 8.355399 8.021560 4.768574 7.681503 4.279781 47 H 13.081438 11.122955 4.704105 11.483391 2.451529 48 H 10.377543 10.221852 6.322816 9.308945 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686619242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288289913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3146 2845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2293 1781. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000386 -0.000003620 -0.000002096 2 9 0.000000197 -0.000003771 -0.000001406 3 9 0.000000404 -0.000000415 -0.000001655 4 8 -0.000000066 0.000001486 0.000000522 5 7 -0.000001008 -0.000001955 0.000003012 6 7 0.000000255 0.000000139 -0.000001237 7 7 -0.000000929 -0.000000342 0.000003820 8 7 -0.000001437 -0.000002712 0.000004926 9 7 -0.000000297 0.000005641 0.000001923 10 6 0.000000029 -0.000000395 -0.000000202 11 6 0.000000520 -0.000000703 -0.000002125 12 6 -0.000000414 -0.000002008 0.000001205 13 6 0.000000122 -0.000000388 -0.000000603 14 6 0.000000950 0.000001093 -0.000003432 15 6 0.000000482 -0.000000962 -0.000001806 16 6 0.000000237 -0.000002069 -0.000001192 17 6 0.000000185 0.000001304 -0.000000384 18 6 0.000000185 -0.000000627 -0.000001137 19 6 0.000000296 -0.000002147 -0.000001537 20 6 0.000000272 0.000001335 -0.000000768 21 6 -0.000000927 -0.000003113 0.000003382 22 6 0.000000194 -0.000002446 -0.000001284 23 6 0.000000297 -0.000000412 -0.000001307 24 6 0.000000157 0.000000740 -0.000000443 25 6 -0.000001318 -0.000000545 0.000005131 26 6 0.000000125 0.000000074 -0.000000277 27 6 0.000000089 0.000002709 0.000000073 28 6 0.000000009 0.000001334 0.000000226 29 6 0.000000026 0.000003987 0.000000745 30 6 -0.000000104 0.000003295 0.000000783 31 6 -0.000000024 0.000004610 0.000001353 32 1 0.000000613 -0.000002034 -0.000002792 33 1 -0.000000523 -0.000001716 0.000001697 34 1 -0.000000311 -0.000003437 0.000000572 35 1 0.000000818 0.000002346 -0.000002786 36 1 0.000001007 0.000001359 -0.000003692 37 1 0.000001273 0.000000753 -0.000004817 38 1 -0.000000404 0.000001508 0.000001840 39 1 0.000000119 0.000002643 0.000000017 40 1 0.000000347 -0.000003495 -0.000001981 41 1 0.000000272 0.000002660 -0.000000600 42 1 -0.000000891 -0.000004642 0.000002664 43 1 0.000000201 -0.000003478 -0.000001299 44 1 -0.000001573 0.000000356 0.000006160 45 1 0.000000114 -0.000001443 -0.000000715 46 1 0.000000115 0.000003207 0.000000062 47 1 -0.000000035 0.000000806 0.000000335 48 1 -0.000000035 0.000005490 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006160 RMS 0.000001975 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 0.000000043 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= 2.00D-11 DEPred=-1.50D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00176 0.00254 0.00346 0.00407 0.00585 Eigenvalues --- 0.00837 0.00953 0.01102 0.01495 0.01593 Eigenvalues --- 0.01770 0.01855 0.01929 0.02107 0.02119 Eigenvalues --- 0.02180 0.02187 0.02205 0.02223 0.02227 Eigenvalues --- 0.02239 0.02245 0.02255 0.02280 0.02291 Eigenvalues --- 0.02293 0.02317 0.02321 0.02332 0.02422 Eigenvalues --- 0.02528 0.02617 0.02895 0.03135 0.04034 Eigenvalues --- 0.04930 0.05158 0.05569 0.05617 0.05681 Eigenvalues --- 0.05765 0.05912 0.06101 0.06382 0.06857 Eigenvalues --- 0.07913 0.08333 0.08577 0.09351 0.12986 Eigenvalues --- 0.14888 0.15332 0.15638 0.15988 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16025 0.16079 0.16271 0.16938 0.17290 Eigenvalues --- 0.18025 0.19404 0.20442 0.21991 0.22084 Eigenvalues --- 0.22346 0.23021 0.23265 0.24001 0.24138 Eigenvalues --- 0.24537 0.24873 0.24937 0.25007 0.25131 Eigenvalues --- 0.25243 0.25653 0.25964 0.26064 0.27687 Eigenvalues --- 0.28549 0.28619 0.29693 0.30498 0.32260 Eigenvalues --- 0.32820 0.33618 0.34258 0.34799 0.34975 Eigenvalues --- 0.35003 0.35121 0.35301 0.35342 0.35890 Eigenvalues --- 0.35911 0.35948 0.35985 0.36044 0.36136 Eigenvalues --- 0.36160 0.36210 0.36468 0.36561 0.36606 Eigenvalues --- 0.37246 0.41372 0.42233 0.42924 0.43392 Eigenvalues --- 0.43770 0.44028 0.45089 0.46184 0.46767 Eigenvalues --- 0.47009 0.47296 0.47809 0.48119 0.48412 Eigenvalues --- 0.49112 0.49315 0.49703 0.51340 0.53028 Eigenvalues --- 0.53753 0.54451 0.55767 0.57223 0.60755 Eigenvalues --- 0.63884 0.66300 1.29077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.75623546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76469477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83400 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.299512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591641 2.605007 2 9 0 -3.552939 -0.920431 1.743606 3 9 0 -6.929928 -0.948417 -1.487212 4 8 0 -0.781895 0.294387 -1.226500 5 7 0 -2.161033 1.985838 0.795409 6 7 0 1.557118 -1.052903 0.243449 7 7 0 -1.950163 2.721882 -0.316306 8 7 0 -3.767396 3.465817 0.787294 9 7 0 8.635591 0.817456 -1.739841 10 6 0 -1.499671 -0.194231 -0.122511 11 6 0 -0.867843 -1.558431 0.270559 12 6 0 -1.360706 0.809226 1.041885 13 6 0 -2.968093 -0.399483 -0.485015 14 6 0 -0.773117 -2.485105 -0.938196 15 6 0 0.485775 -1.379703 0.890918 16 6 0 -3.928622 -0.755485 0.453844 17 6 0 -3.409842 -0.237404 -1.795163 18 6 0 2.648438 -0.944563 1.073030 19 6 0 -5.262026 -0.945808 0.152896 20 6 0 -4.739062 -0.419199 -2.150568 21 6 0 -3.254277 2.433120 1.428296 22 6 0 2.387833 -1.199272 2.392000 23 6 0 -5.642919 -0.770314 -1.165485 24 6 0 3.942543 -0.573194 0.491538 25 6 0 -2.938398 3.596712 -0.272077 26 6 0 5.117096 -0.566070 1.250319 27 6 0 4.007908 -0.215416 -0.858594 28 6 0 6.324078 -0.208111 0.682051 29 6 0 5.210705 0.143353 -1.437211 30 6 0 6.377853 0.149781 -0.668837 31 6 0 7.623579 0.518363 -1.260294 32 1 0 -1.528129 -1.995594 1.020888 33 1 0 -0.314372 1.100774 1.115747 34 1 0 -1.681929 0.381192 1.986594 35 1 0 -0.089575 -2.061832 -1.669572 36 1 0 -1.750891 -2.614214 -1.399418 37 1 0 -0.400416 -3.461584 -0.634093 38 1 0 -1.004117 1.236100 -1.314572 39 1 0 -2.679875 0.031731 -2.543818 40 1 0 -5.973354 -1.216737 0.917414 41 1 0 -5.075841 -0.292652 -3.168437 42 1 0 -3.625297 1.984717 2.334721 43 1 0 3.061755 -1.176727 3.230778 44 1 0 -3.056467 4.353963 -1.028631 45 1 0 5.093252 -0.849857 2.293096 46 1 0 3.098763 -0.222716 -1.441235 47 1 0 7.227972 -0.206538 1.273729 48 1 0 5.254306 0.420032 -2.480702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532021 4.239812 6.277806 0.000000 5 N 4.945841 3.359000 6.046699 2.975088 0.000000 6 N 2.557870 5.327355 8.662336 3.073585 4.833556 7 N 5.861048 4.480913 6.296045 2.843595 1.349866 8 N 7.011105 4.494408 5.887313 4.798599 2.184217 9 N 9.332587 12.795114 15.667404 9.445960 11.151669 10 C 3.793005 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341195 2.383592 3.809154 12 C 3.549713 2.879238 6.364108 2.397009 1.444192 13 C 4.968306 2.362241 4.123332 2.410543 2.824993 14 C 3.953185 4.167454 6.369392 2.794419 4.992097 15 C 1.745063 4.153218 7.799626 2.982118 4.282708 16 C 5.203668 1.353452 3.579491 3.718559 3.279618 17 C 6.194922 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237574 9.914633 4.311615 5.638736 19 C 6.511299 2.334948 2.339200 4.848958 4.315498 20 C 7.345609 4.101550 2.349470 4.125807 4.594477 21 C 5.787876 3.381557 5.783199 4.211270 1.340071 22 C 1.711849 5.982553 10.096132 5.037036 5.778081 23 C 7.454660 3.585159 1.338515 4.976633 4.854381 24 C 3.973770 7.607266 11.057435 5.101437 6.625302 25 C 6.977976 4.984497 6.169851 4.057928 2.082963 26 C 4.699759 8.691284 12.360059 6.455472 7.725953 27 C 4.959935 8.027135 10.980378 4.830886 6.755522 28 C 6.070186 9.959406 13.450741 7.374952 8.764895 29 C 6.275318 9.383533 12.189727 5.998205 7.919714 30 C 6.752023 10.275498 13.378072 7.182888 8.855942 31 C 8.175698 11.662251 14.628995 8.408525 10.105347 32 H 2.792024 2.403779 6.047031 3.294182 4.037724 33 H 3.250947 3.868824 7.398660 2.520905 2.072707 34 H 3.180748 2.292148 6.432471 3.337899 2.055079 35 H 4.378744 4.994744 6.932776 2.495473 5.172108 36 H 4.823056 3.999360 5.441049 3.070638 5.113313 37 H 3.908726 4.695670 7.048287 3.821491 5.900650 38 H 5.136589 4.527646 6.318003 0.971577 2.520433 39 H 6.388166 4.477818 4.487767 2.325219 3.903610 40 H 6.927742 2.574646 2.601779 5.816453 4.980478 41 H 8.293887 5.180879 2.587313 4.749075 5.422149 42 H 5.646023 2.965559 5.842177 4.860498 2.124511 43 H 2.444682 6.784655 11.051936 6.066725 6.573459 44 H 7.932874 5.979216 6.582495 4.657573 3.120407 45 H 4.431693 8.663922 12.603861 6.943645 7.931513 46 H 4.881836 7.407777 10.055019 3.920843 6.127458 47 H 6.771007 10.814734 14.443661 8.405953 9.653431 48 H 7.094599 9.859472 12.301026 6.166403 8.256629 6 7 8 9 10 6 N 0.000000 7 N 5.182986 0.000000 8 N 7.004645 2.252489 0.000000 9 N 7.585279 10.849492 12.931910 0.000000 10 C 3.196124 2.957062 4.400712 10.313235 0.000000 11 C 2.477243 4.453865 5.823872 10.000091 1.553948 12 C 3.552285 2.418759 3.593667 10.376128 1.543390 13 C 4.629811 3.287486 4.147071 11.734608 1.526368 14 C 2.979511 5.374468 6.881606 10.003667 2.537977 15 C 1.293751 4.920791 6.448199 8.841261 2.524754 16 C 5.497824 4.074251 4.237521 12.850909 2.558710 17 C 5.430623 3.615944 4.528882 12.091660 2.539366 18 C 1.375108 6.043195 7.790765 6.845653 4.381681 19 C 6.820586 4.963924 4.700938 14.136312 3.846561 20 C 6.765706 4.583543 4.966742 13.437982 3.828483 21 C 6.058527 2.197211 1.319332 12.410336 3.519463 22 C 2.308199 6.444267 7.888281 7.757176 4.737675 23 C 7.342036 5.152960 5.027499 14.377996 4.311168 24 C 2.445796 6.799567 8.708859 5.379374 5.489842 25 C 6.488016 1.320565 1.351531 11.993158 4.057530 26 C 3.731519 7.950540 9.767533 4.820271 6.767905 27 C 2.814649 6.664863 8.758754 4.822746 5.556590 28 C 4.861065 8.834287 10.739956 3.501491 7.865022 29 C 4.195753 7.693066 9.828198 3.503691 6.846280 30 C 5.051554 8.723292 10.772301 2.586546 7.903936 31 C 6.444537 9.869303 11.942964 1.159134 9.221498 32 H 3.318408 4.921462 5.907275 10.901197 2.133795 33 H 2.983573 2.711933 4.198176 9.398750 2.148315 34 H 3.947989 3.294561 3.911828 10.978519 2.193776 35 H 2.718305 5.308204 7.079368 9.188240 2.805299 36 H 4.009941 5.448556 6.768662 10.944006 2.747712 37 H 3.225487 6.382630 7.832355 10.058941 3.485065 38 H 3.771854 2.024620 4.126159 9.658162 1.926767 39 H 5.186270 3.568081 4.906318 11.371171 2.703085 40 H 7.562347 5.763754 5.177789 14.987336 4.705402 41 H 7.497673 5.195376 5.611233 13.830279 4.698547 42 H 6.360659 3.221402 2.146714 12.972815 3.912043 43 H 3.347149 7.273258 8.611686 7.729908 5.745995 44 H 7.220634 2.096426 2.142850 12.235887 4.891905 45 H 4.092252 8.317211 9.970134 5.620737 7.052066 46 H 2.429822 5.952123 8.106525 5.641595 4.783873 47 H 5.825495 9.764324 11.602626 3.480166 8.838631 48 H 4.822834 7.866860 10.067160 3.484238 7.180153 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888264 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858312 4.479686 17 C 3.531866 3.652839 1.392085 3.569156 4.867824 18 C 3.658555 4.376070 5.854062 4.257387 2.213509 19 C 4.438242 4.369295 2.442852 4.869314 5.811210 20 C 4.705958 4.807709 2.431211 4.633199 6.121448 21 C 4.792484 2.524273 3.430204 5.995447 5.367904 22 C 3.902427 4.461886 6.132114 4.768142 2.429738 23 C 5.048237 5.069988 2.784825 5.167895 6.493154 24 C 4.915215 5.508032 6.981455 5.285546 3.572003 25 C 5.581859 3.462034 4.001974 6.490043 6.151603 26 C 6.145259 6.625467 8.270999 6.570153 4.715962 27 C 5.181855 5.786513 6.988421 5.293017 4.101436 28 C 7.329149 7.760178 9.367129 7.627587 5.958358 29 C 6.539212 7.054981 8.251914 6.554688 5.483142 30 C 7.503371 7.952782 9.363877 7.625717 6.284006 31 C 8.874730 9.279117 10.659597 8.923513 7.692763 32 H 1.090909 2.809891 2.624655 2.155847 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616018 34 H 2.714710 1.085759 2.893531 4.194758 3.000033 35 H 2.150168 4.148584 3.528802 1.086877 2.711538 36 H 2.164088 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421212 2.687099 3.747318 3.731808 39 H 3.705778 3.898970 2.123131 3.542346 4.879642 40 H 5.157656 5.039498 3.415598 5.665202 6.461240 41 H 5.579976 5.722165 3.413908 5.319235 6.970769 42 H 4.941479 2.860345 3.750631 6.231069 5.504980 43 H 4.934606 5.319157 7.125328 5.813643 3.485945 44 H 6.436954 4.441599 4.785246 7.210737 7.007644 45 H 6.334618 6.780241 8.538502 6.894169 4.845171 46 H 4.521984 5.207461 6.144293 4.512528 3.688531 47 H 8.268990 8.651643 10.348437 8.608247 6.854202 48 H 6.997462 7.504564 8.500719 6.866512 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608847 6.740131 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748247 1.387872 8.077298 2.420073 0.000000 21 C 3.401691 4.188865 6.810066 4.132173 4.811297 22 C 6.622009 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589989 1.383476 1.382255 24 C 7.873366 7.707095 1.466545 9.218330 9.076051 25 C 4.522070 4.152408 7.324290 5.119993 4.785254 26 C 9.082691 9.060444 2.503789 10.443884 10.427438 27 C 8.062424 7.476674 2.472041 9.353515 8.844219 28 C 10.269837 10.044234 3.769026 11.621618 11.421968 29 C 9.376103 8.636372 3.748344 10.648605 9.991156 30 C 10.406890 9.859893 4.259134 11.720168 11.229651 31 C 11.747949 11.072201 5.686526 13.045294 12.430064 32 H 2.760757 3.816048 4.307099 3.974600 4.780507 33 H 4.116628 4.454891 3.600482 5.440116 5.705876 34 H 2.947709 4.203573 4.619990 4.235619 5.206034 35 H 4.577523 3.790578 4.033221 5.596530 4.954526 36 H 3.410567 2.925399 5.315527 4.185848 3.783052 37 H 4.577643 4.560709 4.306411 5.530256 5.511774 38 H 3.955558 2.861764 4.878226 5.004395 4.169978 39 H 3.341415 1.079707 6.513498 3.859449 2.144349 40 H 2.146760 3.858597 8.627491 1.078833 3.401773 41 H 3.827694 2.159742 8.836261 3.390063 1.079579 42 H 3.337426 4.694697 7.037918 4.003401 5.209328 43 H 7.533537 8.247665 2.209210 8.877613 9.507128 44 H 5.391183 4.668308 8.064570 5.860723 5.183913 45 H 9.207930 9.454711 2.733980 10.574566 10.798426 46 H 7.297897 6.518237 2.654314 8.542066 7.872309 47 H 11.200141 11.071682 4.642962 12.561960 12.449134 48 H 9.711827 8.716056 4.613207 10.926783 10.033977 21 22 23 24 25 21 C 0.000000 22 C 6.779115 0.000000 23 C 4.763959 8.793900 0.000000 24 C 7.855550 2.533940 9.729628 0.000000 25 C 2.084464 7.646404 5.213782 8.081991 0.000000 26 C 8.894195 3.025435 11.029767 1.398347 9.194424 27 C 8.061262 3.762841 9.671637 1.398261 7.945281 28 C 9.963828 4.404583 12.121819 2.416876 10.058852 29 C 9.225513 4.943087 10.895402 2.416971 8.926988 30 C 10.118771 5.206623 12.066159 2.792830 9.941392 31 C 11.367610 6.610791 13.329278 4.220242 11.045731 32 H 4.770648 4.224788 4.817991 5.677295 5.910541 33 H 3.242819 3.771067 6.090846 4.616615 3.878308 34 H 2.644690 4.384654 5.191436 5.897519 4.125515 35 H 6.310049 4.835072 5.723789 4.810863 6.487519 36 H 5.977602 5.788432 4.313071 6.336928 6.423136 37 H 6.866259 4.695703 5.916853 5.335835 7.509457 38 H 3.744250 5.583461 5.056324 5.568215 3.225016 39 H 4.676997 7.180483 3.364923 7.309975 4.235178 40 H 4.579938 8.490239 2.155678 9.945880 5.813358 41 H 5.646051 9.351302 2.135780 9.736805 5.299502 42 H 1.077184 6.804322 4.890034 8.198319 3.140979 43 H 7.494812 1.076210 9.760310 2.939980 8.429564 44 H 3.124941 8.495854 5.741662 8.693326 1.076915 45 H 9.011496 2.729682 11.279782 2.155525 9.532025 46 H 7.459812 4.019051 8.763156 2.137852 7.238941 47 H 10.810608 5.065866 13.112111 3.397103 10.964001 48 H 9.577514 5.880649 11.040663 3.397268 9.060338 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485268 8.364350 33 H 5.683073 4.930769 6.780139 6.161228 6.991066 34 H 6.904068 6.389466 8.132974 7.699832 8.489108 35 H 6.154063 4.566870 7.078231 5.745415 6.907990 36 H 7.641024 6.261827 8.679111 7.487951 8.616838 37 H 6.509835 5.479172 7.585258 6.717533 7.680371 38 H 6.877189 5.237863 7.731409 6.311351 7.489362 39 H 8.691697 6.901268 9.567389 7.968582 9.250510 40 H 11.114508 10.187367 12.340971 11.509878 12.527405 41 H 11.112881 9.373144 12.032936 10.440319 11.731617 42 H 9.171253 8.561756 10.321331 9.782281 10.604308 43 H 2.918827 4.306076 4.251703 5.305726 5.288018 44 H 9.808540 8.415077 10.570410 9.286673 10.334940 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306373 3.327116 0.000000 34 H 9.856652 2.570088 1.773805 0.000000 35 H 8.143565 3.051623 4.220262 4.676698 0.000000 36 H 9.884992 2.508027 4.710709 4.521315 1.771463 37 H 8.978675 2.481900 4.887173 4.824646 1.768657 38 H 8.657669 4.021543 2.529924 3.476779 3.440750 39 H 10.394490 4.259542 4.486745 4.652166 3.443395 40 H 13.879106 4.514128 6.118356 4.702430 6.482711 41 H 12.867557 5.747758 6.554957 6.208627 5.499040 42 H 11.900064 4.686912 3.637235 2.543455 6.701511 43 H 6.622183 5.159573 4.588965 5.145644 5.893023 44 H 11.350280 6.844941 4.764523 5.173378 7.097582 45 H 4.571779 6.839146 5.868007 6.892932 6.635760 46 H 4.588671 5.532927 4.465341 5.913521 3.687815 47 H 2.665194 8.940580 7.656434 8.957676 8.102569 48 H 2.666931 8.006111 6.663935 8.250431 5.947658 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028809 4.587618 2.402023 0.000000 40 H 5.014963 6.205172 5.974236 4.938198 0.000000 41 H 4.424293 6.190689 4.727879 2.497203 4.284116 42 H 6.213482 6.991131 4.555036 5.339299 4.215618 43 H 6.831299 5.669606 6.558449 8.232415 9.326653 44 H 7.099120 8.263961 3.743658 4.595575 6.582403 45 H 7.974328 6.750551 7.385418 9.197524 11.157817 46 H 5.407416 4.835908 4.356352 5.888386 9.426272 47 H 9.672776 8.510430 8.749160 10.620541 13.244716 48 H 7.710292 7.103013 6.418230 7.943928 11.844263 41 42 43 44 45 41 H 0.000000 42 H 6.129864 0.000000 43 H 10.389996 7.450793 0.000000 44 H 5.499789 4.153195 9.282443 0.000000 45 H 11.556352 9.167859 2.261210 10.224066 0.000000 46 H 8.355373 8.021445 4.768565 7.681346 4.279781 47 H 13.081440 11.122984 4.704113 11.483411 2.451530 48 H 10.377516 10.221736 6.322811 9.308774 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3700229102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3301899558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2707 46. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000261 -0.000003282 -0.000002307 2 9 0.000000162 -0.000003789 -0.000001476 3 9 0.000000422 -0.000000417 -0.000001617 4 8 0.000000192 0.000001471 0.000000332 5 7 -0.000000603 -0.000001938 0.000002468 6 7 0.000000611 0.000000395 -0.000001265 7 7 -0.000001261 -0.000000176 0.000004028 8 7 -0.000001265 -0.000002340 0.000004572 9 7 -0.000000110 0.000005681 0.000001827 10 6 0.000000011 -0.000000428 -0.000000170 11 6 0.000000428 -0.000000498 -0.000002074 12 6 -0.000000336 -0.000001956 0.000001431 13 6 0.000000151 -0.000000371 -0.000000832 14 6 0.000000906 0.000000884 -0.000003591 15 6 0.000000230 -0.000001302 -0.000001428 16 6 -0.000000042 -0.000002210 -0.000000894 17 6 0.000000233 0.000001305 -0.000000404 18 6 0.000000139 -0.000000604 -0.000000911 19 6 0.000000517 -0.000002118 -0.000001389 20 6 0.000000088 0.000001271 -0.000000706 21 6 -0.000001000 -0.000003562 0.000003681 22 6 0.000000459 -0.000002588 -0.000001480 23 6 0.000000361 -0.000000338 -0.000001617 24 6 0.000000228 0.000000734 -0.000000240 25 6 -0.000001350 -0.000000638 0.000005200 26 6 0.000000094 0.000000086 -0.000000326 27 6 0.000000066 0.000002751 -0.000000081 28 6 -0.000000152 0.000001252 0.000000666 29 6 -0.000000181 0.000003897 0.000000639 30 6 0.000000051 0.000003359 0.000000625 31 6 -0.000000281 0.000004544 0.000001470 32 1 0.000000679 -0.000002050 -0.000002808 33 1 -0.000000484 -0.000001729 0.000001782 34 1 -0.000000382 -0.000003506 0.000000506 35 1 0.000000828 0.000002342 -0.000002809 36 1 0.000001037 0.000001362 -0.000003669 37 1 0.000001242 0.000000783 -0.000004807 38 1 -0.000000543 0.000001504 0.000001860 39 1 0.000000099 0.000002686 0.000000057 40 1 0.000000314 -0.000003515 -0.000001972 41 1 0.000000265 0.000002683 -0.000000616 42 1 -0.000001015 -0.000004574 0.000002921 43 1 0.000000164 -0.000003491 -0.000001377 44 1 -0.000001531 0.000000304 0.000006166 45 1 0.000000139 -0.000001370 -0.000000765 46 1 0.000000226 0.000003182 0.000000034 47 1 -0.000000024 0.000000842 0.000000369 48 1 -0.000000042 0.000005473 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001977 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 0.000000085 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= 1.96D-11 DEPred=-2.30D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00142 0.00278 0.00329 0.00372 0.00586 Eigenvalues --- 0.00838 0.00946 0.01091 0.01496 0.01593 Eigenvalues --- 0.01781 0.01853 0.01929 0.02107 0.02119 Eigenvalues --- 0.02180 0.02186 0.02206 0.02222 0.02227 Eigenvalues --- 0.02240 0.02247 0.02255 0.02279 0.02290 Eigenvalues --- 0.02298 0.02317 0.02321 0.02332 0.02422 Eigenvalues --- 0.02529 0.02632 0.02907 0.03159 0.04042 Eigenvalues --- 0.04933 0.05140 0.05558 0.05604 0.05681 Eigenvalues --- 0.05767 0.05910 0.06090 0.06376 0.06844 Eigenvalues --- 0.07905 0.08346 0.08570 0.09354 0.12994 Eigenvalues --- 0.15068 0.15321 0.15646 0.15989 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16023 0.16081 0.16267 0.16930 0.17333 Eigenvalues --- 0.18084 0.19405 0.20445 0.22079 0.22155 Eigenvalues --- 0.22356 0.23036 0.23294 0.24036 0.24135 Eigenvalues --- 0.24542 0.24881 0.24940 0.25027 0.25133 Eigenvalues --- 0.25234 0.25651 0.25974 0.26093 0.27725 Eigenvalues --- 0.28526 0.28667 0.29681 0.30626 0.32281 Eigenvalues --- 0.32800 0.33633 0.34274 0.34847 0.34976 Eigenvalues --- 0.35007 0.35156 0.35293 0.35346 0.35889 Eigenvalues --- 0.35923 0.35952 0.35989 0.36045 0.36129 Eigenvalues --- 0.36149 0.36209 0.36465 0.36552 0.36600 Eigenvalues --- 0.37264 0.41379 0.42197 0.42927 0.43462 Eigenvalues --- 0.43769 0.44255 0.45195 0.46186 0.46881 Eigenvalues --- 0.46998 0.47293 0.47840 0.48124 0.48417 Eigenvalues --- 0.49105 0.49339 0.49732 0.51337 0.52968 Eigenvalues --- 0.53725 0.54450 0.55864 0.57275 0.60689 Eigenvalues --- 0.63921 0.66377 1.29061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.37333914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48634 0.51366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 0.00000 2.49551 R13 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-0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00653 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.550034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591622 2.605003 2 9 0 -3.552942 -0.920447 1.743598 3 9 0 -6.929926 -0.948422 -1.487225 4 8 0 -0.781896 0.294401 -1.226496 5 7 0 -2.161047 1.985835 0.795422 6 7 0 1.557122 -1.052899 0.243443 7 7 0 -1.950187 2.721881 -0.316294 8 7 0 -3.767405 3.465819 0.787328 9 7 0 8.635607 0.817421 -1.739845 10 6 0 -1.499673 -0.194225 -0.122511 11 6 0 -0.867840 -1.558425 0.270553 12 6 0 -1.360716 0.809225 1.041891 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773112 -2.485095 -0.938205 15 6 0 0.485778 -1.379695 0.890913 16 6 0 -3.928624 -0.755493 0.453837 17 6 0 -3.409841 -0.237395 -1.795167 18 6 0 2.648440 -0.944555 1.073026 19 6 0 -5.262026 -0.945818 0.152885 20 6 0 -4.739060 -0.419193 -2.150575 21 6 0 -3.254282 2.433119 1.428323 22 6 0 2.387833 -1.199255 2.391997 23 6 0 -5.642918 -0.770317 -1.165495 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938420 3.596713 -0.272051 26 6 0 5.117093 -0.566034 1.250327 27 6 0 4.007923 -0.215457 -0.858609 28 6 0 6.324078 -0.208084 0.682059 29 6 0 5.210723 0.143301 -1.437226 30 6 0 6.377863 0.149764 -0.668841 31 6 0 7.623592 0.518336 -1.260298 32 1 0 -1.528124 -1.995594 1.020881 33 1 0 -0.314382 1.100776 1.115760 34 1 0 -1.681941 0.381183 1.986596 35 1 0 -0.089571 -2.061817 -1.669580 36 1 0 -1.750885 -2.614205 -1.399427 37 1 0 -0.400408 -3.461574 -0.634105 38 1 0 -1.004130 1.236111 -1.314567 39 1 0 -2.679875 0.031747 -2.543818 40 1 0 -5.973355 -1.216754 0.917401 41 1 0 -5.075838 -0.292640 -3.168444 42 1 0 -3.625292 1.984717 2.334752 43 1 0 3.061754 -1.176708 3.230776 44 1 0 -3.056494 4.353966 -1.028603 45 1 0 5.093241 -0.849785 2.293113 46 1 0 3.098783 -0.222783 -1.441258 47 1 0 7.227966 -0.206484 1.273746 48 1 0 5.254332 0.419947 -2.480726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945826 3.359001 6.046697 2.975090 0.000000 6 N 2.557870 5.327360 8.662339 3.073588 4.833567 7 N 5.861036 4.480908 6.296031 2.843595 1.349866 8 N 7.011088 4.494416 5.887329 4.798608 2.184216 9 N 9.332587 12.795127 15.667413 9.445974 11.151704 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549699 2.879238 6.364107 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824993 14 C 3.953189 4.167451 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740856 3.635023 18 C 2.534962 6.237579 9.914636 4.311615 5.638743 19 C 6.511298 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787858 3.381568 5.783217 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037031 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607273 11.057439 5.101442 6.625318 25 C 6.977962 4.984497 6.169848 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455468 7.725950 27 C 4.959936 8.027152 10.980388 4.830907 6.755568 28 C 6.070184 9.959410 13.450744 7.374953 8.764900 29 C 6.275319 9.383550 12.189738 5.998226 7.919762 30 C 6.752023 10.275510 13.378080 7.182900 8.855970 31 C 8.175698 11.662264 14.629004 8.408538 10.105380 32 H 2.792024 2.403778 6.047035 3.294182 4.037722 33 H 3.250928 3.868823 7.398659 2.520907 2.072708 34 H 3.180737 2.292146 6.432467 3.337899 2.055079 35 H 4.378748 4.994742 6.932775 2.495477 5.172112 36 H 4.823059 3.999354 5.441048 3.070641 5.113313 37 H 3.908735 4.695665 7.048287 3.821493 5.900650 38 H 5.136582 4.527644 6.317995 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903610 40 H 6.927742 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749076 5.422148 42 H 5.646005 2.965582 5.842210 4.860510 2.124512 43 H 2.444682 6.784657 11.051937 6.066719 6.573453 44 H 7.932860 5.979213 6.582486 4.657577 3.120407 45 H 4.431690 8.663916 12.603858 6.943634 7.931489 46 H 4.881839 7.407800 10.055033 3.920877 6.127524 47 H 6.771005 10.814735 14.443661 8.405950 9.653426 48 H 7.094600 9.859495 12.301041 6.166433 8.256694 6 7 8 9 10 6 N 0.000000 7 N 5.183000 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585280 10.849539 12.931949 0.000000 10 C 3.196129 2.957058 4.400720 10.313249 0.000000 11 C 2.477244 4.453862 5.823878 10.000093 1.553948 12 C 3.552295 2.418760 3.593668 10.376154 1.543390 13 C 4.629816 3.287477 4.147084 11.734620 1.526369 14 C 2.979508 5.374466 6.881615 10.003661 2.537978 15 C 1.293751 4.920793 6.448201 8.841262 2.524754 16 C 5.497829 4.074242 4.237533 12.850921 2.558710 17 C 5.430626 3.615933 4.528899 12.091671 2.539367 18 C 1.375108 6.043206 7.790769 6.845653 4.381683 19 C 6.820590 4.963912 4.700951 14.136323 3.846561 20 C 6.765709 4.583530 4.966760 13.437992 3.828483 21 C 6.058537 2.197211 1.319333 12.410368 3.519471 22 C 2.308199 6.444266 7.888272 7.757176 4.737672 23 C 7.342039 5.152946 5.027515 14.378006 4.311168 24 C 2.445796 6.799589 8.708873 5.379374 5.489848 25 C 6.488029 1.320565 1.351530 11.993205 4.057532 26 C 3.731521 7.950543 9.767523 4.820271 6.767904 27 C 2.814649 6.664918 8.758802 4.822746 5.556609 28 C 4.861066 8.834300 10.739957 3.501492 7.865024 29 C 4.195753 7.693126 9.828252 3.503690 6.846299 30 C 5.051555 8.723330 10.772331 2.586546 7.903947 31 C 6.444538 9.869346 11.943000 1.159134 9.221511 32 H 3.318407 4.921458 5.907279 10.901196 2.133795 33 H 2.983585 2.711940 4.198173 9.398780 2.148315 34 H 3.947999 3.294560 3.911826 10.978545 2.193775 35 H 2.718303 5.308206 7.079380 9.188235 2.805301 36 H 4.009939 5.448551 6.768673 10.944001 2.747712 37 H 3.225482 6.382628 7.832363 10.058928 3.485065 38 H 3.771866 2.024620 4.126167 9.658192 1.926766 39 H 5.186273 3.568071 4.906333 11.371182 2.703085 40 H 7.562351 5.763743 5.177801 14.987347 4.705402 41 H 7.497675 5.195363 5.611251 13.830287 4.698548 42 H 6.360669 3.221403 2.146713 12.972840 3.912057 43 H 3.347149 7.273256 8.611673 7.729907 5.745992 44 H 7.220647 2.096426 2.142850 12.235941 4.891906 45 H 4.092254 8.317192 9.970099 5.620737 7.052058 46 H 2.429822 5.952201 8.106597 5.641594 4.783902 47 H 5.825497 9.764325 11.602612 3.480167 8.838630 48 H 4.822834 7.866941 10.067236 3.484238 7.180179 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858310 4.479688 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869312 5.811212 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508046 6.981461 5.285543 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151606 26 C 6.145261 6.625465 8.270998 6.570159 4.715963 27 C 5.181856 5.786549 6.988436 5.293003 4.101436 28 C 7.329150 7.760183 9.367132 7.627590 5.958359 29 C 6.539214 7.055018 8.251930 6.554675 5.483143 30 C 7.503372 7.952804 9.363887 7.625712 6.284007 31 C 8.874732 9.279142 10.659609 8.923507 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616018 34 H 2.714708 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731811 39 H 3.705780 3.898970 2.123131 3.542348 4.879642 40 H 5.157657 5.039497 3.415598 5.665200 6.461242 41 H 5.579978 5.722164 3.413909 5.319237 6.970770 42 H 4.941489 2.860346 3.750656 6.231084 5.504983 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785244 7.210740 7.007646 45 H 6.334620 6.780223 8.538496 6.894183 4.845172 46 H 4.521985 5.207514 6.144316 4.512504 3.688532 47 H 8.268992 8.651640 10.348437 8.608254 6.854202 48 H 6.997463 7.504613 8.500741 6.866492 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188882 6.810070 4.132189 4.811316 22 C 6.622010 7.215992 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076055 25 C 4.522070 4.152410 7.324299 5.119990 4.785254 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062439 7.476686 2.472041 9.353528 8.844230 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376119 8.636386 3.748345 10.648619 9.991169 30 C 10.406900 9.859901 4.259135 11.720177 11.229659 31 C 11.747961 11.072211 5.686526 13.045305 12.430073 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116627 4.454892 3.600489 5.440115 5.705877 34 H 2.947705 4.203571 4.619999 4.235615 5.206032 35 H 4.577522 3.790578 4.033221 5.596528 4.954526 36 H 3.410563 2.925401 5.315527 4.185845 3.783053 37 H 4.577641 4.560710 4.306409 5.530254 5.511775 38 H 3.955554 2.861756 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337455 4.694724 7.037919 4.003433 5.209359 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391179 4.668305 8.064580 5.860716 5.183907 45 H 9.207924 9.454706 2.733980 10.574561 10.798423 46 H 7.297919 6.518256 2.654315 8.542084 7.872325 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711848 8.716076 4.613208 10.926801 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855561 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213780 8.082010 0.000000 26 C 8.894185 3.025432 11.029767 1.398348 9.194421 27 C 8.061304 3.762843 9.671648 1.398261 7.945336 28 C 9.963827 4.404580 12.121821 2.416876 10.058860 29 C 9.225559 4.943088 10.895414 2.416971 8.927049 30 C 10.118796 5.206623 12.066167 2.792830 9.941430 31 C 11.367639 6.610790 13.329287 4.220241 11.045774 32 H 4.770653 4.224788 4.817995 5.677295 5.910542 33 H 3.242814 3.771060 6.090846 4.616631 3.878311 34 H 2.644687 4.384654 5.191432 5.897534 4.125513 35 H 6.310060 4.835075 5.723787 4.810862 6.487526 36 H 5.977613 5.788434 4.313069 6.336927 6.423139 37 H 6.866266 4.695708 5.916853 5.335829 7.509461 38 H 3.744257 5.583461 5.056316 5.568231 3.225021 39 H 4.677012 7.180481 3.364923 7.309979 4.235181 40 H 4.579953 8.490242 2.155678 9.945886 5.813355 41 H 5.646069 9.351302 2.135780 9.736808 5.299502 42 H 1.077184 6.804310 4.890067 8.198327 3.140979 43 H 7.494798 1.076210 9.760311 2.939979 8.429557 44 H 3.124942 8.495850 5.741655 8.693348 1.076915 45 H 9.011463 2.729678 11.279778 2.155525 9.531998 46 H 7.459876 4.019054 8.763172 2.137852 7.239020 47 H 10.810593 5.065863 13.112111 3.397103 10.963996 48 H 9.577580 5.880651 11.040679 3.397268 9.060423 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683070 4.930813 6.780145 6.161273 6.991092 34 H 6.904069 6.389500 8.132981 7.699867 8.489131 35 H 6.154070 4.566856 7.078236 5.745402 6.907986 36 H 7.641029 6.261816 8.679114 7.487940 8.616834 37 H 6.509843 5.479147 7.585262 6.717509 7.680360 38 H 6.877193 5.237902 7.731419 6.311392 7.489388 39 H 8.691697 6.901281 9.567391 7.968596 9.250518 40 H 11.114509 10.187380 12.340975 11.509892 12.527415 41 H 11.112881 9.373153 12.032938 10.440330 11.731624 42 H 9.171239 8.561793 10.321325 9.782321 10.604327 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808540 8.415136 10.570421 9.286740 10.334982 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306402 3.327112 0.000000 34 H 9.856676 2.570084 1.773806 0.000000 35 H 8.143561 3.051623 4.220267 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521311 1.771463 37 H 8.978662 2.481899 4.887174 4.824643 1.768657 38 H 8.657697 4.021543 2.529933 3.476782 3.440753 39 H 10.394500 4.259545 4.486746 4.652164 3.443396 40 H 13.879116 4.514131 6.118355 4.702427 6.482709 41 H 12.867565 5.747762 6.554958 6.208624 5.499040 42 H 11.900087 4.686923 3.637227 2.543453 6.701526 43 H 6.622182 5.159573 4.588957 5.145643 5.893026 44 H 11.350330 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839147 5.867984 6.892918 6.635774 46 H 4.588670 5.532925 4.465406 5.913568 3.687788 47 H 2.665194 8.940580 7.656429 8.957676 8.102578 48 H 2.666931 8.006110 6.663994 8.250475 5.947638 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028814 4.587621 2.402014 0.000000 40 H 5.014959 6.205169 5.974231 4.938198 0.000000 41 H 4.424296 6.190691 4.727869 2.497203 4.284116 42 H 6.213500 6.991143 4.555045 5.339322 4.215649 43 H 6.831301 5.669611 6.558449 8.232412 9.326655 44 H 7.099122 8.263963 3.743661 4.595574 6.582395 45 H 7.974340 6.750573 7.385408 9.197518 11.157814 46 H 5.407396 4.835867 4.356411 5.888405 9.426290 47 H 9.672784 8.510441 8.749163 10.620540 13.244716 48 H 7.710275 7.102978 6.418285 7.943948 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389995 7.450776 0.000000 44 H 5.499783 4.153195 9.282437 0.000000 45 H 11.556349 9.167822 2.261201 10.224041 0.000000 46 H 8.355387 8.021503 4.768569 7.681429 4.279781 47 H 13.081440 11.122964 4.704108 11.483408 2.451530 48 H 10.377531 10.221793 6.322813 9.308867 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691391364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293062005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1653 813. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000003428 -0.000002024 2 9 0.000000165 -0.000003797 -0.000001436 3 9 0.000000388 -0.000000419 -0.000001667 4 8 -0.000000075 0.000001483 0.000000530 5 7 -0.000000711 -0.000001953 0.000002785 6 7 0.000000377 0.000000253 -0.000001232 7 7 -0.000001039 -0.000000298 0.000004039 8 7 -0.000001388 -0.000002386 0.000004783 9 7 -0.000000224 0.000005660 0.000001894 10 6 0.000000037 -0.000000364 -0.000000248 11 6 0.000000484 -0.000000710 -0.000002126 12 6 -0.000000437 -0.000001914 0.000001207 13 6 0.000000093 -0.000000423 -0.000000581 14 6 0.000000925 0.000001044 -0.000003432 15 6 0.000000405 -0.000001127 -0.000001824 16 6 0.000000223 -0.000002092 -0.000001187 17 6 0.000000183 0.000001312 -0.000000384 18 6 0.000000225 -0.000000551 -0.000000995 19 6 0.000000334 -0.000002142 -0.000001538 20 6 0.000000251 0.000001338 -0.000000770 21 6 -0.000000967 -0.000003312 0.000003384 22 6 0.000000257 -0.000002571 -0.000001448 23 6 0.000000326 -0.000000404 -0.000001285 24 6 0.000000094 0.000000739 -0.000000423 25 6 -0.000001383 -0.000000702 0.000005100 26 6 0.000000107 0.000000086 -0.000000341 27 6 0.000000117 0.000002708 0.000000119 28 6 0.000000021 0.000001362 0.000000192 29 6 0.000000041 0.000003962 0.000000745 30 6 -0.000000062 0.000003278 0.000000823 31 6 -0.000000201 0.000004569 0.000001419 32 1 0.000000631 -0.000002012 -0.000002802 33 1 -0.000000516 -0.000001719 0.000001707 34 1 -0.000000311 -0.000003469 0.000000606 35 1 0.000000837 0.000002361 -0.000002808 36 1 0.000001011 0.000001357 -0.000003698 37 1 0.000001270 0.000000757 -0.000004820 38 1 -0.000000396 0.000001481 0.000001864 39 1 0.000000120 0.000002653 0.000000017 40 1 0.000000342 -0.000003501 -0.000001980 41 1 0.000000272 0.000002668 -0.000000606 42 1 -0.000000948 -0.000004681 0.000002801 43 1 0.000000171 -0.000003501 -0.000001330 44 1 -0.000001568 0.000000340 0.000006191 45 1 0.000000119 -0.000001423 -0.000000702 46 1 0.000000136 0.000003195 0.000000042 47 1 -0.000000070 0.000000822 0.000000329 48 1 -0.000000035 0.000005471 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000019 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= -2.50D-11 DEPred=-2.55D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00161 0.00268 0.00339 0.00386 0.00581 Eigenvalues --- 0.00844 0.00949 0.01103 0.01495 0.01590 Eigenvalues --- 0.01775 0.01855 0.01929 0.02108 0.02120 Eigenvalues --- 0.02180 0.02186 0.02206 0.02223 0.02227 Eigenvalues --- 0.02239 0.02246 0.02255 0.02280 0.02291 Eigenvalues --- 0.02294 0.02317 0.02321 0.02332 0.02422 Eigenvalues --- 0.02528 0.02625 0.02896 0.03131 0.04034 Eigenvalues --- 0.04933 0.05165 0.05572 0.05627 0.05681 Eigenvalues --- 0.05765 0.05917 0.06104 0.06382 0.06851 Eigenvalues --- 0.07910 0.08343 0.08583 0.09360 0.12984 Eigenvalues --- 0.15029 0.15317 0.15629 0.15988 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16024 0.16080 0.16268 0.16948 0.17309 Eigenvalues --- 0.18002 0.19410 0.20526 0.21992 0.22086 Eigenvalues --- 0.22333 0.23024 0.23268 0.24011 0.24148 Eigenvalues --- 0.24538 0.24874 0.24932 0.25015 0.25134 Eigenvalues --- 0.25238 0.25660 0.25958 0.26069 0.27709 Eigenvalues --- 0.28556 0.28635 0.29714 0.30568 0.32306 Eigenvalues --- 0.32851 0.33642 0.34263 0.34813 0.34976 Eigenvalues --- 0.35003 0.35136 0.35298 0.35343 0.35894 Eigenvalues --- 0.35918 0.35948 0.35987 0.36045 0.36131 Eigenvalues --- 0.36147 0.36215 0.36468 0.36554 0.36615 Eigenvalues --- 0.37256 0.41370 0.42273 0.42927 0.43363 Eigenvalues --- 0.43749 0.44217 0.45141 0.46193 0.46820 Eigenvalues --- 0.47030 0.47305 0.47813 0.48119 0.48419 Eigenvalues --- 0.49109 0.49337 0.49701 0.51350 0.53029 Eigenvalues --- 0.53753 0.54495 0.55780 0.57205 0.60718 Eigenvalues --- 0.63920 0.66327 1.29074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.66972251D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60666261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 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D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.642771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591629 2.605006 2 9 0 -3.552941 -0.920442 1.743602 3 9 0 -6.929927 -0.948419 -1.487219 4 8 0 -0.781895 0.294394 -1.226498 5 7 0 -2.161040 1.985837 0.795415 6 7 0 1.557120 -1.052900 0.243446 7 7 0 -1.950174 2.721881 -0.316301 8 7 0 -3.767398 3.465820 0.787310 9 7 0 8.635598 0.817439 -1.739843 10 6 0 -1.499673 -0.194229 -0.122510 11 6 0 -0.867842 -1.558428 0.270557 12 6 0 -1.360712 0.809225 1.041888 13 6 0 -2.968094 -0.399483 -0.485017 14 6 0 -0.773115 -2.485101 -0.938199 15 6 0 0.485777 -1.379699 0.890916 16 6 0 -3.928623 -0.755491 0.453840 17 6 0 -3.409842 -0.237399 -1.795165 18 6 0 2.648439 -0.944558 1.073028 19 6 0 -5.262026 -0.945814 0.152889 20 6 0 -4.739061 -0.419196 -2.150572 21 6 0 -3.254279 2.433121 1.428309 22 6 0 2.387833 -1.199262 2.391999 23 6 0 -5.642919 -0.770315 -1.165491 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938408 3.596713 -0.272065 26 6 0 5.117095 -0.566054 1.250322 27 6 0 4.007915 -0.215434 -0.858601 28 6 0 6.324078 -0.208100 0.682054 29 6 0 5.210713 0.143330 -1.437218 30 6 0 6.377858 0.149773 -0.668839 31 6 0 7.623585 0.518350 -1.260296 32 1 0 -1.528126 -1.995594 1.020886 33 1 0 -0.314378 1.100774 1.115755 34 1 0 -1.681937 0.381187 1.986595 35 1 0 -0.089573 -2.061825 -1.669575 36 1 0 -1.750888 -2.614211 -1.399421 37 1 0 -0.400412 -3.461580 -0.634097 38 1 0 -1.004124 1.236105 -1.314570 39 1 0 -2.679875 0.031740 -2.543817 40 1 0 -5.973355 -1.216747 0.917406 41 1 0 -5.075840 -0.292645 -3.168441 42 1 0 -3.625294 1.984720 2.334737 43 1 0 3.061755 -1.176716 3.230778 44 1 0 -3.056478 4.353965 -1.028619 45 1 0 5.093247 -0.849826 2.293103 46 1 0 3.098772 -0.222745 -1.441246 47 1 0 7.227970 -0.206515 1.273736 48 1 0 5.254318 0.419994 -2.480713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532016 4.239813 6.277807 0.000000 5 N 4.945832 3.359003 6.046698 2.975088 0.000000 6 N 2.557870 5.327358 8.662338 3.073586 4.833561 7 N 5.861040 4.480912 6.296038 2.843594 1.349866 8 N 7.011095 4.494416 5.887324 4.798603 2.184217 9 N 9.332587 12.795121 15.667408 9.445967 11.151686 10 C 3.793001 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549705 2.879239 6.364107 2.397010 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824994 14 C 3.953187 4.167451 6.369392 2.794420 4.992098 15 C 1.745063 4.153219 7.799628 2.982117 4.282708 16 C 5.203667 1.353452 3.579491 3.718560 3.279619 17 C 6.194921 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311614 5.638739 19 C 6.511299 2.334947 2.339200 4.848958 4.315499 20 C 7.345609 4.101550 2.349470 4.125807 4.594476 21 C 5.787867 3.381566 5.783209 4.211275 1.340071 22 C 1.711849 5.982555 10.096134 5.037033 5.778078 23 C 7.454660 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607271 11.057437 5.101439 6.625310 25 C 6.977967 4.984501 6.169850 4.057930 2.082963 26 C 4.699759 8.691286 12.360060 6.455470 7.725952 27 C 4.959936 8.027144 10.980383 4.830895 6.755543 28 C 6.070185 9.959409 13.450743 7.374953 8.764898 29 C 6.275319 9.383542 12.189732 5.998215 7.919737 30 C 6.752023 10.275505 13.378076 7.182894 8.855956 31 C 8.175698 11.662258 14.628999 8.408531 10.105363 32 H 2.792024 2.403778 6.047034 3.294182 4.037723 33 H 3.250935 3.868824 7.398660 2.520907 2.072708 34 H 3.180743 2.292147 6.432467 3.337899 2.055079 35 H 4.378747 4.994742 6.932775 2.495475 5.172110 36 H 4.823057 3.999355 5.441049 3.070640 5.113313 37 H 3.908731 4.695666 7.048288 3.821493 5.900650 38 H 5.136584 4.527646 6.317998 0.971577 2.520434 39 H 6.388164 4.477818 4.487767 2.325220 3.903608 40 H 6.927743 2.574645 2.601779 5.816453 4.980479 41 H 8.293887 5.180879 2.587313 4.749075 5.422148 42 H 5.646014 2.965576 5.842196 4.860505 2.124512 43 H 2.444682 6.784657 11.051938 6.066722 6.573456 44 H 7.932865 5.979218 6.582492 4.657574 3.120407 45 H 4.431691 8.663920 12.603860 6.943640 7.931503 46 H 4.881837 7.407788 10.055025 3.920858 6.127488 47 H 6.771006 10.814736 14.443661 8.405951 9.653430 48 H 7.094599 9.859483 12.301033 6.166417 8.256659 6 7 8 9 10 6 N 0.000000 7 N 5.182992 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849514 12.931928 0.000000 10 C 3.196126 2.957060 4.400717 10.313242 0.000000 11 C 2.477243 4.453863 5.823876 10.000092 1.553948 12 C 3.552290 2.418759 3.593668 10.376142 1.543390 13 C 4.629814 3.287482 4.147079 11.734614 1.526369 14 C 2.979510 5.374466 6.881612 10.003664 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497827 4.074248 4.237530 12.850915 2.558710 17 C 5.430625 3.615938 4.528891 12.091665 2.539366 18 C 1.375108 6.043199 7.790766 6.845652 4.381682 19 C 6.820588 4.963919 4.700948 14.136317 3.846561 20 C 6.765708 4.583536 4.966752 13.437987 3.828483 21 C 6.058532 2.197211 1.319333 12.410351 3.519467 22 C 2.308199 6.444266 7.888276 7.757175 4.737674 23 C 7.342038 5.152953 5.027509 14.378000 4.311168 24 C 2.445796 6.799577 8.708865 5.379374 5.489845 25 C 6.488021 1.320565 1.351530 11.993179 4.057531 26 C 3.731520 7.950542 9.767529 4.820271 6.767905 27 C 2.814649 6.664888 8.758775 4.822745 5.556599 28 C 4.861065 8.834294 10.739957 3.501492 7.865023 29 C 4.195753 7.693093 9.828222 3.503690 6.846289 30 C 5.051554 8.723310 10.772315 2.586546 7.903942 31 C 6.444537 9.869323 11.942980 1.159134 9.221505 32 H 3.318408 4.921460 5.907279 10.901196 2.133795 33 H 2.983579 2.711937 4.198175 9.398766 2.148315 34 H 3.947995 3.294560 3.911827 10.978534 2.193775 35 H 2.718305 5.308204 7.079375 9.188238 2.805300 36 H 4.009941 5.448554 6.768669 10.944003 2.747713 37 H 3.225485 6.382629 7.832360 10.058934 3.485065 38 H 3.771860 2.024619 4.126162 9.658177 1.926766 39 H 5.186272 3.568074 4.906325 11.371176 2.703085 40 H 7.562349 5.763750 5.177799 14.987342 4.705402 41 H 7.497674 5.195368 5.611242 13.830282 4.698547 42 H 6.360665 3.221403 2.146714 12.972827 3.912052 43 H 3.347149 7.273256 8.611679 7.729907 5.745993 44 H 7.220639 2.096426 2.142850 12.235911 4.891905 45 H 4.092252 8.317203 9.970118 5.620737 7.052063 46 H 2.429822 5.952158 8.106557 5.641594 4.783886 47 H 5.825496 9.764326 11.602620 3.480167 8.838631 48 H 4.822834 7.866897 10.067194 3.484237 7.180165 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858311 4.479687 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376073 5.854063 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792488 2.524273 3.430213 5.995452 5.367905 22 C 3.902427 4.461884 6.132114 4.768143 2.429738 23 C 5.048239 5.069987 2.784825 5.167895 6.493155 24 C 4.915215 5.508040 6.981458 5.285544 3.572003 25 C 5.581860 3.462035 4.001975 6.490045 6.151604 26 C 6.145260 6.625468 8.270999 6.570155 4.715962 27 C 5.181856 5.786530 6.988428 5.293011 4.101436 28 C 7.329150 7.760182 9.367131 7.627588 5.958358 29 C 6.539213 7.054999 8.251922 6.554683 5.483142 30 C 7.503371 7.952794 9.363882 7.625714 6.284007 31 C 8.874731 9.279130 10.659603 8.923510 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616017 34 H 2.714709 1.085759 2.893528 4.194757 3.000036 35 H 2.150168 4.148585 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687096 3.747318 3.731809 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039498 3.415598 5.665200 6.461241 41 H 5.579978 5.722164 3.413909 5.319237 6.970771 42 H 4.941486 2.860346 3.750646 6.231078 5.504983 43 H 4.934606 5.319155 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785246 7.210738 7.007644 45 H 6.334619 6.780234 8.538500 6.894175 4.845171 46 H 4.521985 5.207486 6.144304 4.512518 3.688532 47 H 8.268991 8.651644 10.348438 8.608250 6.854202 48 H 6.997462 7.504588 8.500729 6.866503 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740131 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401702 4.188874 6.810068 4.132184 4.811307 22 C 6.622010 7.215993 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707097 1.466545 9.218333 9.076053 25 C 4.522072 4.152408 7.324293 5.119994 4.785254 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062431 7.476680 2.472041 9.353522 8.844224 28 C 10.269840 10.044236 3.769026 11.621620 11.421970 29 C 9.376111 8.636379 3.748344 10.648612 9.991162 30 C 10.406895 9.859897 4.259134 11.720172 11.229655 31 C 11.747955 11.072206 5.686526 13.045299 12.430069 32 H 2.760758 3.816051 4.307098 3.974602 4.780510 33 H 4.116628 4.454892 3.600485 5.440116 5.705876 34 H 2.947706 4.203571 4.619996 4.235616 5.206032 35 H 4.577522 3.790579 4.033221 5.596528 4.954526 36 H 3.410564 2.925402 5.315527 4.185846 3.783054 37 H 4.577642 4.560711 4.306410 5.530255 5.511776 38 H 3.955556 2.861759 4.878231 5.004392 4.169973 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337445 4.694712 7.037920 4.003421 5.209345 43 H 7.533538 8.247665 2.209210 8.877614 9.507128 44 H 5.391183 4.668306 8.064574 5.860721 5.183910 45 H 9.207928 9.454709 2.733980 10.574565 10.798425 46 H 7.297908 6.518246 2.654315 8.542075 7.872317 47 H 11.200142 11.071682 4.642962 12.561961 12.449135 48 H 9.711837 8.716065 4.613208 10.926792 10.033985 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763969 8.793902 0.000000 24 C 7.855555 2.533940 9.729630 0.000000 25 C 2.084465 7.646401 5.213782 8.081999 0.000000 26 C 8.894191 3.025434 11.029768 1.398348 9.194423 27 C 8.061281 3.762842 9.671642 1.398261 7.945305 28 C 9.963828 4.404581 12.121820 2.416876 10.058856 29 C 9.225534 4.943087 10.895407 2.416971 8.927015 30 C 10.118783 5.206623 12.066163 2.792830 9.941409 31 C 11.367624 6.610790 13.329282 4.220241 11.045750 32 H 4.770651 4.224788 4.817994 5.677295 5.910542 33 H 3.242816 3.771062 6.090846 4.616623 3.878310 34 H 2.644688 4.384656 5.191433 5.897529 4.125514 35 H 6.310055 4.835074 5.723788 4.810863 6.487522 36 H 5.977608 5.788433 4.313070 6.336928 6.423138 37 H 6.866264 4.695705 5.916854 5.335832 7.509459 38 H 3.744253 5.583461 5.056319 5.568223 3.225018 39 H 4.677003 7.180482 3.364923 7.309977 4.235177 40 H 4.579949 8.490242 2.155678 9.945884 5.813359 41 H 5.646060 9.351302 2.135780 9.736806 5.299501 42 H 1.077184 6.804317 4.890053 8.198323 3.140979 43 H 7.494805 1.076210 9.760311 2.939979 8.429560 44 H 3.124942 8.495851 5.741659 8.693335 1.076915 45 H 9.011482 2.729680 11.279781 2.155525 9.532013 46 H 7.459841 4.019052 8.763163 2.137852 7.238976 47 H 10.810602 5.065864 13.112112 3.397103 10.963999 48 H 9.577544 5.880650 11.040670 3.397268 9.060376 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683073 4.930791 6.780143 6.161250 6.991080 34 H 6.904072 6.389484 8.132981 7.699851 8.489121 35 H 6.154066 4.566864 7.078233 5.745410 6.907988 36 H 7.641026 6.261823 8.679112 7.487947 8.616836 37 H 6.509838 5.479161 7.585259 6.717522 7.680365 38 H 6.877192 5.237881 7.731415 6.311371 7.489375 39 H 8.691697 6.901274 9.567390 7.968588 9.250514 40 H 11.114510 10.187373 12.340974 11.509885 12.527410 41 H 11.112882 9.373148 12.032938 10.440324 11.731621 42 H 9.171247 8.561773 10.321329 9.782300 10.604318 43 H 2.918825 4.306077 4.251701 5.305726 5.288017 44 H 9.808540 8.415103 10.570415 9.286703 10.334958 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306389 3.327113 0.000000 34 H 9.856666 2.570086 1.773806 0.000000 35 H 8.143563 3.051623 4.220265 4.676699 0.000000 36 H 9.884990 2.508026 4.710710 4.521313 1.771463 37 H 8.978669 2.481899 4.887173 4.824644 1.768657 38 H 8.657683 4.021543 2.529930 3.476781 3.440752 39 H 10.394494 4.259544 4.486746 4.652164 3.443397 40 H 13.879111 4.514130 6.118355 4.702427 6.482709 41 H 12.867560 5.747762 6.554958 6.208624 5.499041 42 H 11.900075 4.686920 3.637230 2.543454 6.701520 43 H 6.622182 5.159573 4.588960 5.145646 5.893025 44 H 11.350302 6.844941 4.764526 5.173378 7.097585 45 H 4.571779 6.839146 5.867998 6.892929 6.635766 46 H 4.588670 5.532926 4.465372 5.913544 3.687804 47 H 2.665194 8.940579 7.656433 8.957679 8.102573 48 H 2.666931 8.006111 6.663964 8.250454 5.947650 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028814 4.587621 2.402017 0.000000 40 H 5.014960 6.205170 5.974233 4.938198 0.000000 41 H 4.424297 6.190692 4.727873 2.497203 4.284116 42 H 6.213493 6.991139 4.555041 5.339311 4.215638 43 H 6.831300 5.669608 6.558449 8.232413 9.326655 44 H 7.099122 8.263962 3.743658 4.595572 6.582402 45 H 7.974333 6.750560 7.385415 9.197521 11.157816 46 H 5.407408 4.835890 4.356380 5.888395 9.426281 47 H 9.672779 8.510434 8.749163 10.620540 13.244717 48 H 7.710285 7.102997 6.418257 7.943937 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129880 0.000000 43 H 10.389996 7.450785 0.000000 44 H 5.499785 4.153195 9.282438 0.000000 45 H 11.556351 9.167843 2.261206 10.224055 0.000000 46 H 8.355379 8.021472 4.768567 7.681382 4.279781 47 H 13.081440 11.122976 4.704110 11.483409 2.451530 48 H 10.377522 10.221763 6.322811 9.308815 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695277085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296947659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000367 -0.000003452 -0.000002155 2 9 0.000000207 -0.000003797 -0.000001383 3 9 0.000000460 -0.000000411 -0.000001626 4 8 -0.000000001 0.000001418 0.000000486 5 7 -0.000000770 -0.000001908 0.000002787 6 7 0.000000356 0.000000228 -0.000001291 7 7 -0.000001071 -0.000000235 0.000003811 8 7 -0.000001286 -0.000002561 0.000004780 9 7 -0.000000141 0.000005668 0.000001856 10 6 0.000000085 -0.000000395 -0.000000247 11 6 0.000000511 -0.000000650 -0.000002095 12 6 -0.000000373 -0.000002031 0.000001262 13 6 0.000000192 -0.000000366 -0.000000659 14 6 0.000000931 0.000001007 -0.000003485 15 6 0.000000323 -0.000001113 -0.000001678 16 6 0.000000110 -0.000002129 -0.000001083 17 6 0.000000125 0.000001313 -0.000000474 18 6 0.000000246 -0.000000588 -0.000000972 19 6 0.000000332 -0.000002143 -0.000001527 20 6 0.000000219 0.000001319 -0.000000712 21 6 -0.000001147 -0.000003228 0.000003551 22 6 0.000000265 -0.000002521 -0.000001389 23 6 0.000000298 -0.000000387 -0.000001446 24 6 0.000000199 0.000000744 -0.000000348 25 6 -0.000001347 -0.000000644 0.000005209 26 6 0.000000103 0.000000101 -0.000000304 27 6 0.000000106 0.000002705 0.000000028 28 6 -0.000000045 0.000001346 0.000000324 29 6 0.000000021 0.000003941 0.000000700 30 6 0.000000055 0.000003331 0.000000712 31 6 -0.000000376 0.000004525 0.000001500 32 1 0.000000629 -0.000002024 -0.000002804 33 1 -0.000000504 -0.000001707 0.000001730 34 1 -0.000000340 -0.000003480 0.000000579 35 1 0.000000827 0.000002349 -0.000002802 36 1 0.000001014 0.000001361 -0.000003691 37 1 0.000001260 0.000000770 -0.000004814 38 1 -0.000000454 0.000001545 0.000001858 39 1 0.000000111 0.000002661 0.000000044 40 1 0.000000338 -0.000003507 -0.000001976 41 1 0.000000284 0.000002670 -0.000000587 42 1 -0.000000916 -0.000004635 0.000002769 43 1 0.000000179 -0.000003492 -0.000001331 44 1 -0.000001546 0.000000325 0.000006171 45 1 0.000000118 -0.000001381 -0.000000744 46 1 0.000000151 0.000003173 0.000000032 47 1 -0.000000061 0.000000843 0.000000349 48 1 -0.000000041 0.000005443 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001973 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 0.000000045 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= -5.00D-12 DEPred=-1.64D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00146 0.00282 0.00335 0.00372 0.00585 Eigenvalues --- 0.00839 0.00948 0.01095 0.01496 0.01592 Eigenvalues --- 0.01786 0.01854 0.01930 0.02107 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02223 0.02227 Eigenvalues --- 0.02240 0.02247 0.02255 0.02279 0.02290 Eigenvalues --- 0.02298 0.02317 0.02322 0.02332 0.02422 Eigenvalues --- 0.02529 0.02626 0.02906 0.03139 0.04046 Eigenvalues --- 0.04930 0.05149 0.05564 0.05610 0.05681 Eigenvalues --- 0.05767 0.05903 0.06095 0.06379 0.06841 Eigenvalues --- 0.07914 0.08351 0.08573 0.09361 0.12994 Eigenvalues --- 0.15061 0.15343 0.15640 0.15989 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16024 0.16081 0.16268 0.16939 0.17331 Eigenvalues --- 0.18074 0.19368 0.20522 0.22080 0.22141 Eigenvalues --- 0.22355 0.23043 0.23299 0.24040 0.24138 Eigenvalues --- 0.24553 0.24885 0.24938 0.25038 0.25134 Eigenvalues --- 0.25240 0.25639 0.25968 0.26121 0.27736 Eigenvalues --- 0.28550 0.28641 0.29687 0.30596 0.32314 Eigenvalues --- 0.32796 0.33625 0.34271 0.34849 0.34976 Eigenvalues --- 0.35006 0.35164 0.35294 0.35344 0.35892 Eigenvalues --- 0.35917 0.35947 0.35987 0.36045 0.36136 Eigenvalues --- 0.36155 0.36210 0.36461 0.36554 0.36602 Eigenvalues --- 0.37260 0.41479 0.42258 0.42927 0.43489 Eigenvalues --- 0.43814 0.44205 0.45120 0.46199 0.46859 Eigenvalues --- 0.47039 0.47302 0.47834 0.48121 0.48424 Eigenvalues --- 0.49094 0.49357 0.49746 0.51378 0.53000 Eigenvalues --- 0.53735 0.54442 0.55795 0.57286 0.60699 Eigenvalues --- 0.63909 0.66340 1.29061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.81014461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46029834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.229267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591591 2.604997 2 9 0 -3.552944 -0.920487 1.743584 3 9 0 -6.929920 -0.948426 -1.487248 4 8 0 -0.781898 0.294433 -1.226482 5 7 0 -2.161073 1.985831 0.795453 6 7 0 1.557129 -1.052891 0.243435 7 7 0 -1.950214 2.721893 -0.316252 8 7 0 -3.767441 3.465803 0.787372 9 7 0 8.635635 0.817346 -1.739859 10 6 0 -1.499677 -0.194213 -0.122506 11 6 0 -0.867835 -1.558413 0.270543 12 6 0 -1.360733 0.809223 1.041910 13 6 0 -2.968095 -0.399475 -0.485022 14 6 0 -0.773102 -2.485070 -0.938224 15 6 0 0.485783 -1.379680 0.890904 16 6 0 -3.928624 -0.755512 0.453824 17 6 0 -3.409840 -0.237366 -1.795168 18 6 0 2.648446 -0.944540 1.073019 19 6 0 -5.262023 -0.945842 0.152866 20 6 0 -4.739057 -0.419167 -2.150583 21 6 0 -3.254314 2.433098 1.428356 22 6 0 2.387834 -1.199228 2.391992 23 6 0 -5.642914 -0.770318 -1.165512 24 6 0 3.942556 -0.573191 0.491527 25 6 0 -2.938452 3.596718 -0.272002 26 6 0 5.117086 -0.565946 1.250344 27 6 0 4.007953 -0.215558 -0.858642 28 6 0 6.324075 -0.208016 0.682075 29 6 0 5.210758 0.143180 -1.437262 30 6 0 6.377882 0.149727 -0.668852 31 6 0 7.623616 0.518278 -1.260311 32 1 0 -1.528115 -1.995593 1.020867 33 1 0 -0.314403 1.100782 1.115790 34 1 0 -1.681962 0.381165 1.986607 35 1 0 -0.089563 -2.061781 -1.669596 36 1 0 -1.750875 -2.614180 -1.399448 37 1 0 -0.400393 -3.461550 -0.634135 38 1 0 -1.004136 1.236143 -1.314541 39 1 0 -2.679875 0.031797 -2.543812 40 1 0 -5.973353 -1.216798 0.917374 41 1 0 -5.075834 -0.292597 -3.168450 42 1 0 -3.625324 1.984683 2.334778 43 1 0 3.061753 -1.176681 3.230773 44 1 0 -3.056529 4.353981 -1.028544 45 1 0 5.093218 -0.849609 2.293154 46 1 0 3.098827 -0.222947 -1.441311 47 1 0 7.227950 -0.206348 1.273782 48 1 0 5.254384 0.419744 -2.480783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425023 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.531996 4.239813 6.277808 0.000000 5 N 4.945802 3.359009 6.046693 2.975091 0.000000 6 N 2.557870 5.327366 8.662343 3.073595 4.833589 7 N 5.861010 4.480916 6.296027 2.843597 1.349866 8 N 7.011064 4.494429 5.887325 4.798611 2.184217 9 N 9.332588 12.795152 15.667428 9.446001 11.151774 10 C 3.792985 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128355 6.341198 2.383591 3.809154 12 C 3.549677 2.879241 6.364103 2.397011 1.444192 13 C 4.968295 2.362242 4.123332 2.410545 2.824993 14 C 3.953199 4.167437 6.369389 2.794424 4.992099 15 C 1.745063 4.153220 7.799630 2.982112 4.282712 16 C 5.203661 1.353452 3.579491 3.718561 3.279620 17 C 6.194915 3.606923 3.604356 2.740857 3.635016 18 C 2.534962 6.237585 9.914639 4.311614 5.638757 19 C 6.511295 2.334948 2.339200 4.848959 4.315497 20 C 7.345605 4.101551 2.349470 4.125809 4.594469 21 C 5.787837 3.381580 5.783211 4.211281 1.340071 22 C 1.711849 5.982556 10.096135 5.037020 5.778069 23 C 7.454658 3.585159 1.338515 4.976634 4.854375 24 C 3.973771 7.607285 11.057445 5.101450 6.625349 25 C 6.977937 4.984509 6.169844 4.057936 2.082963 26 C 4.699757 8.691283 12.360059 6.455457 7.725936 27 C 4.959939 8.027183 10.980406 4.830950 6.755666 28 C 6.070183 9.959414 13.450746 7.374951 8.764905 29 C 6.275322 9.383584 12.189757 5.998269 7.919866 30 C 6.752024 10.275530 13.378091 7.182920 8.856027 31 C 8.175698 11.662286 14.629017 8.408562 10.105445 32 H 2.792025 2.403769 6.047041 3.294182 4.037720 33 H 3.250897 3.868824 7.398657 2.520910 2.072708 34 H 3.180720 2.292146 6.432460 3.337900 2.055078 35 H 4.378756 4.994732 6.932769 2.495480 5.172116 36 H 4.823067 3.999337 5.441044 3.070645 5.113311 37 H 3.908754 4.695649 7.048285 3.821496 5.900650 38 H 5.136560 4.527649 6.317997 0.971577 2.520438 39 H 6.388157 4.477819 4.487767 2.325221 3.903601 40 H 6.927741 2.574646 2.601779 5.816454 4.980480 41 H 8.293884 5.180879 2.587313 4.749076 5.422139 42 H 5.645987 2.965597 5.842206 4.860513 2.124513 43 H 2.444681 6.784657 11.051938 6.066708 6.573444 44 H 7.932834 5.979225 6.582483 4.657580 3.120407 45 H 4.431688 8.663900 12.603850 6.943605 7.931429 46 H 4.881844 7.407846 10.055059 3.920952 6.127672 47 H 6.771002 10.814730 14.443658 8.405936 9.653403 48 H 7.094603 9.859539 12.301067 6.166496 8.256836 6 7 8 9 10 6 N 0.000000 7 N 5.183021 0.000000 8 N 7.004679 2.252489 0.000000 9 N 7.585281 10.849616 12.932035 0.000000 10 C 3.196139 2.957059 4.400722 10.313275 0.000000 11 C 2.477244 4.453863 5.823880 10.000095 1.553948 12 C 3.552317 2.418760 3.593668 10.376208 1.543390 13 C 4.629822 3.287477 4.147085 11.734642 1.526369 14 C 2.979502 5.374468 6.881616 10.003644 2.537978 15 C 1.293751 4.920794 6.448205 8.841263 2.524754 16 C 5.497835 4.074245 4.237539 12.850943 2.558710 17 C 5.430633 3.615925 4.528891 12.091690 2.539367 18 C 1.375108 6.043217 7.790784 6.845653 4.381688 19 C 6.820594 4.963913 4.700956 14.136342 3.846561 20 C 6.765714 4.583522 4.966751 13.438008 3.828483 21 C 6.058560 2.197211 1.319333 12.410444 3.519472 22 C 2.308199 6.444256 7.888265 7.757176 4.737667 23 C 7.342044 5.152942 5.027512 14.378022 4.311168 24 C 2.445797 6.799620 8.708907 5.379374 5.489860 25 C 6.488050 1.320565 1.351530 11.993291 4.057534 26 C 3.731524 7.950524 9.767506 4.820270 6.767899 27 C 2.814647 6.665025 8.758912 4.822745 5.556648 28 C 4.861069 8.834301 10.739959 3.501491 7.865026 29 C 4.195752 7.693240 9.828371 3.503690 6.846339 30 C 5.051556 8.723391 10.772397 2.586546 7.903969 31 C 6.444539 9.869416 11.943077 1.159134 9.221535 32 H 3.318406 4.921457 5.907280 10.901195 2.133795 33 H 2.983613 2.711941 4.198173 9.398843 2.148316 34 H 3.948022 3.294560 3.911826 10.978598 2.193774 35 H 2.718297 5.308210 7.079383 9.188221 2.805302 36 H 4.009934 5.448553 6.768672 10.943986 2.747712 37 H 3.225470 6.382630 7.832363 10.058895 3.485065 38 H 3.771876 2.024623 4.126170 9.658234 1.926766 39 H 5.186280 3.568060 4.906322 11.371200 2.703086 40 H 7.562355 5.763747 5.177809 14.987367 4.705402 41 H 7.497680 5.195352 5.611238 13.830301 4.698548 42 H 6.360692 3.221403 2.146713 12.972913 3.912059 43 H 3.347149 7.273244 8.611664 7.729909 5.745986 44 H 7.220667 2.096426 2.142850 12.236031 4.891907 45 H 4.092260 8.317124 9.970027 5.620735 7.052036 46 H 2.429817 5.952365 8.106759 5.641594 4.783964 47 H 5.825501 9.764297 11.602582 3.480166 8.838622 48 H 4.822832 7.867103 10.067404 3.484239 7.180233 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526037 3.888266 3.061551 0.000000 15 C 1.499691 2.867703 3.844899 2.480401 0.000000 16 C 3.169648 3.064034 1.389536 3.858301 4.479688 17 C 3.531872 3.652834 1.392085 3.569162 4.867827 18 C 3.658556 4.376091 5.854068 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869304 5.811213 20 C 4.705964 4.807705 2.431211 4.633203 6.121453 21 C 4.792491 2.524274 3.430219 5.995456 5.367910 22 C 3.902427 4.461878 6.132111 4.768149 2.429738 23 C 5.048240 5.069984 2.784825 5.167892 6.493158 24 C 4.915217 5.508074 6.981470 5.285537 3.572004 25 C 5.581862 3.462035 4.001976 6.490049 6.151608 26 C 6.145264 6.625457 8.270995 6.570174 4.715965 27 C 5.181856 5.786629 6.988467 5.292968 4.101436 28 C 7.329154 7.760189 9.367133 7.627599 5.958361 29 C 6.539214 7.055098 8.251962 6.554641 5.483143 30 C 7.503374 7.952850 9.363904 7.625699 6.284008 31 C 8.874733 9.279192 10.659628 8.923492 7.692765 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157850 2.616020 34 H 2.714708 1.085759 2.893525 4.194755 3.000043 35 H 2.150169 4.148590 3.528799 1.086877 2.711539 36 H 2.164087 4.222810 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728595 38 H 3.215683 2.421216 2.687095 3.747321 3.731807 39 H 3.705786 3.898965 2.123131 3.542360 4.879645 40 H 5.157655 5.039497 3.415598 5.665189 6.461243 41 H 5.579984 5.722159 3.413909 5.319243 6.970773 42 H 4.941492 2.860347 3.750657 6.231084 5.504990 43 H 4.934606 5.319146 7.125324 5.813650 3.485945 44 H 6.436956 4.441600 4.785245 7.210742 7.007647 45 H 6.334627 6.780178 8.538480 6.894218 4.845177 46 H 4.521982 5.207633 6.144363 4.512442 3.688531 47 H 8.268996 8.651626 10.348431 8.608274 6.854205 48 H 6.997461 7.504721 8.500784 6.866441 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740135 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077303 2.420073 0.000000 21 C 3.401712 4.188875 6.810086 4.132192 4.811308 22 C 6.622010 7.215990 1.368383 7.974848 8.487406 23 C 2.358233 2.380572 8.589995 1.383476 1.382255 24 C 7.873382 7.707106 1.466546 9.218343 9.076061 25 C 4.522076 4.152402 7.324311 5.119995 4.785246 26 C 9.082689 9.060440 2.503790 10.443883 10.427435 27 C 8.062467 7.476712 2.472042 9.353552 8.844250 28 C 10.269843 10.044237 3.769026 11.621623 11.421971 29 C 9.376148 8.636413 3.748346 10.648645 9.991191 30 C 10.406917 9.859916 4.259135 11.720192 11.229671 31 C 11.747980 11.072228 5.686527 13.045322 12.430087 32 H 2.760757 3.816059 4.307098 3.974604 4.780519 33 H 4.116627 4.454891 3.600506 5.440114 5.705875 34 H 2.947702 4.203566 4.620018 4.235610 5.206025 35 H 4.577514 3.790580 4.033220 5.596519 4.954525 36 H 3.410550 2.925407 5.315525 4.185833 3.783057 37 H 4.577631 4.560716 4.306406 5.530245 5.511780 38 H 3.955557 2.861755 4.878235 5.004392 4.169970 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390064 1.079580 42 H 3.337462 4.694719 7.037938 4.003437 5.209353 43 H 7.533537 8.247661 2.209211 8.877615 9.507126 44 H 5.391186 4.668298 8.064590 5.860721 5.183899 45 H 9.207910 9.454693 2.733981 10.574550 10.798412 46 H 7.297961 6.518296 2.654317 8.542119 7.872357 47 H 11.200136 11.071675 4.642962 12.561956 12.449130 48 H 9.711888 8.716114 4.613208 10.926836 10.034025 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855594 2.533940 9.729639 0.000000 25 C 2.084465 7.646390 5.213778 8.082042 0.000000 26 C 8.894172 3.025429 11.029766 1.398348 9.194401 27 C 8.061406 3.762847 9.671668 1.398261 7.945448 28 C 9.963832 4.404578 12.121823 2.416877 10.058860 29 C 9.225667 4.943091 10.895436 2.416971 8.927171 30 C 10.118857 5.206624 12.066180 2.792830 9.941495 31 C 11.367710 6.610791 13.329302 4.220242 11.045851 32 H 4.770652 4.224788 4.818000 5.677294 5.910542 33 H 3.242814 3.771050 6.090844 4.616665 3.878312 34 H 2.644686 4.384657 5.191426 5.897564 4.125513 35 H 6.310062 4.835079 5.723782 4.810857 6.487530 36 H 5.977610 5.788438 4.313065 6.336922 6.423140 37 H 6.866266 4.695716 5.916851 5.335816 7.509463 38 H 3.744260 5.583447 5.056318 5.568244 3.225024 39 H 4.677002 7.180477 3.364922 7.309985 4.235169 40 H 4.579959 8.490244 2.155678 9.945895 5.813362 41 H 5.646058 9.351301 2.135780 9.736813 5.299489 42 H 1.077184 6.804309 4.890064 8.198360 3.140979 43 H 7.494792 1.076210 9.760311 2.939980 8.429545 44 H 3.124942 8.495838 5.741653 8.693379 1.076915 45 H 9.011400 2.729671 11.279769 2.155526 9.531924 46 H 7.460024 4.019061 8.763203 2.137852 7.239190 47 H 10.810570 5.065859 13.112107 3.397103 10.963963 48 H 9.577729 5.880655 11.040710 3.397269 9.060598 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801121 6.111394 8.060217 7.485263 8.364349 33 H 5.683059 4.930913 6.780151 6.161370 6.991147 34 H 6.904068 6.389574 8.132992 7.699942 8.489176 35 H 6.154086 4.566818 7.078245 5.745367 6.907974 36 H 7.641043 6.261786 8.679123 7.487910 8.616823 37 H 6.509866 5.479086 7.585272 6.717448 7.680334 38 H 6.877174 5.237970 7.731413 6.311461 7.489420 39 H 8.691692 6.901306 9.567391 7.968623 9.250532 40 H 11.114509 10.187403 12.340978 11.509917 12.527430 41 H 11.112879 9.373171 12.032939 10.440349 11.731634 42 H 9.171229 8.561887 10.321332 9.782421 10.604386 43 H 2.918816 4.306085 4.251696 5.305733 5.288019 44 H 9.808516 8.415252 10.570419 9.286869 10.335049 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389362 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306462 3.327108 0.000000 34 H 9.856726 2.570078 1.773806 0.000000 35 H 8.143547 3.051623 4.220276 4.676701 0.000000 36 H 9.884975 2.508026 4.710713 4.521306 1.771462 37 H 8.978632 2.481898 4.887177 4.824641 1.768657 38 H 8.657735 4.021543 2.529934 3.476782 3.440757 39 H 10.394516 4.259554 4.486745 4.652159 3.443404 40 H 13.879134 4.514130 6.118354 4.702423 6.482699 41 H 12.867577 5.747772 6.554955 6.208617 5.499042 42 H 11.900154 4.686923 3.637226 2.543452 6.701529 43 H 6.622184 5.159572 4.588944 5.145645 5.893030 44 H 11.350411 6.844941 4.764528 5.173377 7.097593 45 H 4.571777 6.839155 5.867927 6.892883 6.635810 46 H 4.588669 5.532919 4.465553 5.913672 3.687718 47 H 2.665194 8.940584 7.656411 8.957668 8.102599 48 H 2.666931 8.006103 6.664123 8.250572 5.947585 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784953 0.000000 39 H 3.028829 4.587633 2.402011 0.000000 40 H 5.014944 6.205157 5.974235 4.938198 0.000000 41 H 4.424305 6.190700 4.727868 2.497203 4.284116 42 H 6.213497 6.991143 4.555049 5.339315 4.215656 43 H 6.831305 5.669619 6.558434 8.232408 9.326658 44 H 7.099124 8.263966 3.743664 4.595561 6.582404 45 H 7.974372 6.750630 7.385361 9.197504 11.157803 46 H 5.407343 4.835765 4.356527 5.888446 9.426324 47 H 9.672802 8.510470 8.749140 10.620533 13.244713 48 H 7.710228 7.102890 6.418388 7.943987 11.844315 41 42 43 44 45 41 H 0.000000 42 H 6.129886 0.000000 43 H 10.389993 7.450773 0.000000 44 H 5.499770 4.153196 9.282422 0.000000 45 H 11.556340 9.167765 2.261184 10.223962 0.000000 46 H 8.355414 8.021639 4.768579 7.681605 4.279782 47 H 13.081435 11.122944 4.704100 11.483371 2.451528 48 H 10.377558 10.221931 6.322821 9.309054 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477897 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891835 0.0624333 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3679915376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3281586084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2280 1760. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000343 -0.000003490 -0.000002090 2 9 0.000000121 -0.000003808 -0.000001339 3 9 0.000000391 -0.000000428 -0.000001661 4 8 -0.000000080 0.000001581 0.000000570 5 7 -0.000000907 -0.000001899 0.000002701 6 7 0.000000372 0.000000186 -0.000001269 7 7 -0.000000697 -0.000000320 0.000003882 8 7 -0.000001363 -0.000002484 0.000005002 9 7 -0.000000320 0.000005639 0.000001892 10 6 -0.000000054 -0.000000447 -0.000000080 11 6 0.000000550 -0.000000746 -0.000002276 12 6 -0.000000435 -0.000001926 0.000001217 13 6 0.000000156 -0.000000352 -0.000000704 14 6 0.000000940 0.000001111 -0.000003384 15 6 0.000000488 -0.000001054 -0.000001714 16 6 0.000000182 -0.000002089 -0.000001233 17 6 0.000000220 0.000001295 -0.000000343 18 6 0.000000164 -0.000000554 -0.000001101 19 6 0.000000264 -0.000002155 -0.000001557 20 6 0.000000229 0.000001319 -0.000000739 21 6 -0.000001000 -0.000003064 0.000003389 22 6 0.000000235 -0.000002544 -0.000001346 23 6 0.000000360 -0.000000385 -0.000001296 24 6 0.000000156 0.000000746 -0.000000471 25 6 -0.000001479 -0.000000945 0.000005174 26 6 0.000000027 0.000000082 -0.000000351 27 6 0.000000023 0.000002664 0.000000222 28 6 -0.000000033 0.000001317 0.000000267 29 6 -0.000000024 0.000003977 0.000000747 30 6 -0.000000090 0.000003283 0.000000794 31 6 0.000000137 0.000004650 0.000001361 32 1 0.000000579 -0.000002038 -0.000002771 33 1 -0.000000525 -0.000001694 0.000001667 34 1 -0.000000260 -0.000003431 0.000000563 35 1 0.000000832 0.000002377 -0.000002802 36 1 0.000001004 0.000001362 -0.000003688 37 1 0.000001288 0.000000760 -0.000004826 38 1 -0.000000412 0.000001451 0.000001875 39 1 0.000000134 0.000002641 0.000000017 40 1 0.000000359 -0.000003495 -0.000001985 41 1 0.000000269 0.000002663 -0.000000586 42 1 -0.000000944 -0.000004694 0.000002685 43 1 0.000000174 -0.000003479 -0.000001346 44 1 -0.000001569 0.000000355 0.000006180 45 1 0.000000108 -0.000001449 -0.000000722 46 1 0.000000105 0.000003201 0.000000058 47 1 -0.000000009 0.000000829 0.000000315 48 1 -0.000000009 0.000005486 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000058 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= 9.09D-12 DEPred=-3.23D-11 R=-2.82D-01 Trust test=-2.82D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00188 0.00275 0.00327 0.00377 0.00583 Eigenvalues --- 0.00838 0.00950 0.01101 0.01498 0.01589 Eigenvalues --- 0.01771 0.01855 0.01930 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02205 0.02223 0.02227 Eigenvalues --- 0.02239 0.02246 0.02255 0.02280 0.02290 Eigenvalues --- 0.02296 0.02317 0.02321 0.02332 0.02422 Eigenvalues --- 0.02528 0.02614 0.02908 0.03136 0.04039 Eigenvalues --- 0.04932 0.05165 0.05572 0.05634 0.05682 Eigenvalues --- 0.05765 0.05912 0.06110 0.06384 0.06839 Eigenvalues --- 0.07883 0.08351 0.08589 0.09360 0.12980 Eigenvalues --- 0.14931 0.15299 0.15626 0.15988 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16025 0.16084 0.16273 0.16947 0.17323 Eigenvalues --- 0.18002 0.19410 0.20635 0.21971 0.22083 Eigenvalues --- 0.22328 0.23032 0.23266 0.24018 0.24146 Eigenvalues --- 0.24549 0.24879 0.24933 0.25029 0.25139 Eigenvalues --- 0.25243 0.25633 0.25955 0.26115 0.27727 Eigenvalues --- 0.28590 0.28641 0.29717 0.30622 0.32320 Eigenvalues --- 0.32865 0.33632 0.34265 0.34796 0.34976 Eigenvalues --- 0.35002 0.35125 0.35302 0.35345 0.35891 Eigenvalues --- 0.35920 0.35952 0.35988 0.36043 0.36135 Eigenvalues --- 0.36151 0.36212 0.36468 0.36558 0.36611 Eigenvalues --- 0.37295 0.41422 0.42224 0.42927 0.43397 Eigenvalues --- 0.43771 0.44299 0.45038 0.46192 0.46821 Eigenvalues --- 0.47020 0.47302 0.47811 0.48124 0.48413 Eigenvalues --- 0.49067 0.49358 0.49763 0.51387 0.53014 Eigenvalues --- 0.53761 0.54493 0.55737 0.57227 0.60762 Eigenvalues --- 0.63900 0.66357 1.29093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.26122266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87928135D-03 Quartic linear search produced a step of -0.62436. Iteration 1 RMS(Cart)= 0.00004336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 -0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83401 0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R32 2.58587 0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 -0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 0.00000 -0.00000 1.93690 A16 1.94658 0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 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-0.00000 3.14052 D101 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01254 0.00000 0.00001 0.00000 0.00001 0.01255 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00001 0.00000 0.00001 -3.12928 D105 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00282 D108 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 -0.00000 -0.00000 -0.00001 3.13088 D112 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D115 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 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 0.000043 0.000004 NO Predicted change in Energy=-1.694010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591611 2.605002 2 9 0 -3.552943 -0.920459 1.743594 3 9 0 -6.929925 -0.948422 -1.487231 4 8 0 -0.781896 0.294409 -1.226492 5 7 0 -2.161053 1.985834 0.795430 6 7 0 1.557124 -1.052898 0.243441 7 7 0 -1.950192 2.721884 -0.316284 8 7 0 -3.767412 3.465815 0.787339 9 7 0 8.635613 0.817402 -1.739849 10 6 0 -1.499674 -0.194223 -0.122509 11 6 0 -0.867839 -1.558423 0.270551 12 6 0 -1.360720 0.809224 1.041896 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773109 -2.485089 -0.938210 15 6 0 0.485779 -1.379692 0.890911 16 6 0 -3.928624 -0.755499 0.453833 17 6 0 -3.409841 -0.237387 -1.795167 18 6 0 2.648441 -0.944550 1.073025 19 6 0 -5.262025 -0.945824 0.152880 20 6 0 -4.739060 -0.419185 -2.150577 21 6 0 -3.254289 2.433114 1.428331 22 6 0 2.387832 -1.199245 2.391996 23 6 0 -5.642917 -0.770316 -1.165500 24 6 0 3.942549 -0.573192 0.491532 25 6 0 -2.938426 3.596714 -0.272039 26 6 0 5.117091 -0.566013 1.250331 27 6 0 4.007929 -0.215481 -0.858617 28 6 0 6.324077 -0.208068 0.682062 29 6 0 5.210731 0.143272 -1.437235 30 6 0 6.377867 0.149755 -0.668844 31 6 0 7.623597 0.518321 -1.260301 32 1 0 -1.528122 -1.995595 1.020878 33 1 0 -0.314387 1.100776 1.115768 34 1 0 -1.681946 0.381178 1.986599 35 1 0 -0.089569 -2.061808 -1.669584 36 1 0 -1.750882 -2.614199 -1.399433 37 1 0 -0.400404 -3.461569 -0.634113 38 1 0 -1.004131 1.236119 -1.314560 39 1 0 -2.679875 0.031760 -2.543816 40 1 0 -5.973355 -1.216766 0.917393 41 1 0 -5.075837 -0.292627 -3.168445 42 1 0 -3.625300 1.984710 2.334758 43 1 0 3.061752 -1.176695 3.230776 44 1 0 -3.056501 4.353969 -1.028589 45 1 0 5.093235 -0.849744 2.293123 46 1 0 3.098793 -0.222821 -1.441271 47 1 0 7.227962 -0.206452 1.273754 48 1 0 5.254344 0.419898 -2.480740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532007 4.239813 6.277807 0.000000 5 N 4.945817 3.359005 6.046696 2.975090 0.000000 6 N 2.557870 5.327362 8.662340 3.073590 4.833572 7 N 5.861026 4.480912 6.296030 2.843594 1.349866 8 N 7.011079 4.494422 5.887329 4.798608 2.184217 9 N 9.332587 12.795133 15.667416 9.445980 11.151720 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549690 2.879240 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824994 14 C 3.953193 4.167447 6.369392 2.794422 4.992099 15 C 1.745063 4.153220 7.799629 2.982115 4.282709 16 C 5.203664 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237580 9.914637 4.311614 5.638745 19 C 6.511296 2.334948 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787850 3.381573 5.783216 4.211279 1.340071 22 C 1.711849 5.982554 10.096133 5.037027 5.778071 23 C 7.454658 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607276 11.057440 5.101443 6.625324 25 C 6.977952 4.984502 6.169847 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455465 7.725946 27 C 4.959937 8.027159 10.980392 4.830916 6.755590 28 C 6.070184 9.959411 13.450744 7.374952 8.764901 29 C 6.275320 9.383559 12.189742 5.998236 7.919786 30 C 6.752023 10.275515 13.378082 7.182904 8.855983 31 C 8.175698 11.662269 14.629007 8.408544 10.105395 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250916 3.868824 7.398659 2.520908 2.072708 34 H 3.180730 2.292147 6.432465 3.337899 2.055079 35 H 4.378751 4.994740 6.932774 2.495477 5.172112 36 H 4.823062 3.999350 5.441048 3.070642 5.113313 37 H 3.908742 4.695661 7.048288 3.821494 5.900650 38 H 5.136574 4.527646 6.317996 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325220 3.903606 40 H 6.927741 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.645998 2.965588 5.842209 4.860511 2.124513 43 H 2.444681 6.784656 11.051937 6.066714 6.573446 44 H 7.932850 5.979218 6.582486 4.657577 3.120407 45 H 4.431690 8.663912 12.603856 6.943626 7.931474 46 H 4.881840 7.407811 10.055038 3.920894 6.127558 47 H 6.771004 10.814734 14.443660 8.405946 9.653420 48 H 7.094601 9.859506 12.301047 6.166448 8.256727 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004662 2.252489 0.000000 9 N 7.585280 10.849556 12.931968 0.000000 10 C 3.196132 2.957058 4.400721 10.313255 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552301 2.418760 3.593668 10.376167 1.543390 13 C 4.629817 3.287478 4.147085 11.734625 1.526369 14 C 2.979506 5.374466 6.881616 10.003656 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497831 4.074244 4.237536 12.850926 2.558710 17 C 5.430628 3.615931 4.528896 12.091675 2.539367 18 C 1.375108 6.043206 7.790771 6.845653 4.381684 19 C 6.820591 4.963913 4.700954 14.136327 3.846561 20 C 6.765711 4.583528 4.966757 13.437995 3.828483 21 C 6.058543 2.197211 1.319333 12.410385 3.519472 22 C 2.308199 6.444260 7.888266 7.757176 4.737670 23 C 7.342040 5.152945 5.027515 14.378009 4.311168 24 C 2.445797 6.799595 8.708880 5.379374 5.489851 25 C 6.488034 1.320565 1.351530 11.993224 4.057533 26 C 3.731521 7.950537 9.767518 4.820270 6.767902 27 C 2.814649 6.664942 8.758827 4.822745 5.556618 28 C 4.861066 8.834299 10.739956 3.501492 7.865024 29 C 4.195753 7.693152 9.828279 3.503690 6.846309 30 C 5.051555 8.723343 10.772345 2.586546 7.903952 31 C 6.444538 9.869362 11.943017 1.159134 9.221517 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983592 2.711940 4.198173 9.398795 2.148316 34 H 3.948006 3.294560 3.911826 10.978558 2.193774 35 H 2.718301 5.308206 7.079380 9.188231 2.805301 36 H 4.009938 5.448552 6.768674 10.943996 2.747712 37 H 3.225478 6.382628 7.832364 10.058919 3.485065 38 H 3.771869 2.024620 4.126167 9.658201 1.926766 39 H 5.186275 3.568067 4.906329 11.371186 2.703085 40 H 7.562352 5.763745 5.177805 14.987352 4.705402 41 H 7.497677 5.195359 5.611247 13.830290 4.698548 42 H 6.360675 3.221403 2.146713 12.972857 3.912058 43 H 3.347149 7.273248 8.611665 7.729907 5.745989 44 H 7.220652 2.096426 2.142850 12.235960 4.891906 45 H 4.092255 8.317175 9.970081 5.620736 7.052052 46 H 2.429820 5.952238 8.106634 5.641594 4.783916 47 H 5.825497 9.764317 11.602604 3.480167 8.838628 48 H 4.822834 7.866978 10.067275 3.484238 7.180192 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480401 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531869 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376079 5.854065 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633202 6.121451 21 C 4.792491 2.524273 3.430220 5.995456 5.367906 22 C 3.902427 4.461878 6.132111 4.768147 2.429738 23 C 5.048240 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508052 6.981463 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145261 6.625463 8.270997 6.570162 4.715963 27 C 5.181856 5.786568 6.988443 5.292994 4.101436 28 C 7.329151 7.760185 9.367132 7.627592 5.958359 29 C 6.539213 7.055037 8.251938 6.554666 5.483143 30 C 7.503372 7.952815 9.363891 7.625708 6.284007 31 C 8.874732 9.279154 10.659613 8.923503 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616017 34 H 2.714708 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157657 5.039498 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750657 6.231085 5.504985 43 H 4.934606 5.319147 7.125324 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007645 45 H 6.334622 6.780212 8.538492 6.894191 4.845173 46 H 4.521984 5.207542 6.144327 4.512489 3.688532 47 H 8.268993 8.651637 10.348435 8.608258 6.854203 48 H 6.997462 7.504639 8.500751 6.866479 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188879 6.810072 4.132191 4.811313 22 C 6.622009 7.215991 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707101 1.466545 9.218337 9.076056 25 C 4.522073 4.152407 7.324299 5.119993 4.785252 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062445 7.476692 2.472041 9.353534 8.844234 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376126 8.636393 3.748345 10.648625 9.991173 30 C 10.406904 9.859905 4.259135 11.720180 11.229661 31 C 11.747965 11.072215 5.686526 13.045309 12.430076 32 H 2.760758 3.816053 4.307098 3.974603 4.780514 33 H 4.116628 4.454891 3.600491 5.440115 5.705876 34 H 2.947705 4.203569 4.620003 4.235614 5.206030 35 H 4.577520 3.790579 4.033220 5.596526 4.954526 36 H 3.410560 2.925403 5.315526 4.185842 3.783055 37 H 4.577639 4.560713 4.306409 5.530252 5.511778 38 H 3.955555 2.861756 4.878233 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337458 4.694722 7.037923 4.003435 5.209357 43 H 7.533537 8.247661 2.209210 8.877613 9.507126 44 H 5.391182 4.668302 8.064580 5.860718 5.183905 45 H 9.207921 9.454702 2.733980 10.574559 10.798420 46 H 7.297928 6.518265 2.654316 8.542092 7.872332 47 H 11.200140 11.071680 4.642962 12.561959 12.449133 48 H 9.711857 8.716085 4.613208 10.926809 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855568 2.533940 9.729634 0.000000 25 C 2.084465 7.646393 5.213780 8.082016 0.000000 26 C 8.894181 3.025432 11.029767 1.398348 9.194415 27 C 8.061328 3.762844 9.671652 1.398261 7.945361 28 C 9.963827 4.404580 12.121821 2.416876 10.058859 29 C 9.225584 4.943088 10.895419 2.416971 8.927077 30 C 10.118810 5.206623 12.066170 2.792830 9.941444 31 C 11.367655 6.610790 13.329290 4.220241 11.045791 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771053 6.090846 4.616638 3.878311 34 H 2.644687 4.384653 5.191431 5.897541 4.125513 35 H 6.310060 4.835077 5.723786 4.810860 6.487526 36 H 5.977613 5.788436 4.313069 6.336925 6.423140 37 H 6.866267 4.695712 5.916854 5.335826 7.509461 38 H 3.744257 5.583455 5.056317 5.568233 3.225021 39 H 4.677008 7.180479 3.364922 7.309980 4.235176 40 H 4.579957 8.490242 2.155678 9.945888 5.813358 41 H 5.646065 9.351301 2.135780 9.736809 5.299497 42 H 1.077184 6.804307 4.890067 8.198334 3.140979 43 H 7.494792 1.076210 9.760310 2.939979 8.429549 44 H 3.124942 8.495843 5.741655 8.693353 1.076915 45 H 9.011447 2.729676 11.279776 2.155525 9.531979 46 H 7.459910 4.019055 8.763179 2.137852 7.239059 47 H 10.810587 5.065862 13.112110 3.397103 10.963986 48 H 9.577615 5.880652 11.040686 3.397268 9.060463 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683067 4.930837 6.780146 6.161296 6.991105 34 H 6.904069 6.389518 8.132984 7.699885 8.489142 35 H 6.154073 4.566846 7.078237 5.745393 6.907983 36 H 7.641032 6.261808 8.679116 7.487933 8.616831 37 H 6.509848 5.479132 7.585263 6.717493 7.680353 38 H 6.877187 5.237917 7.731417 6.311408 7.489395 39 H 8.691695 6.901286 9.567390 7.968602 9.250521 40 H 11.114509 10.187385 12.340975 11.509898 12.527419 41 H 11.112880 9.373157 12.032938 10.440334 11.731626 42 H 9.171236 8.561815 10.321326 9.782344 10.604341 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808532 8.415161 10.570419 9.286769 10.334996 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306417 3.327111 0.000000 34 H 9.856689 2.570083 1.773806 0.000000 35 H 8.143556 3.051623 4.220269 4.676700 0.000000 36 H 9.884984 2.508026 4.710711 4.521310 1.771463 37 H 8.978654 2.481899 4.887174 4.824643 1.768657 38 H 8.657706 4.021543 2.529933 3.476781 3.440754 39 H 10.394503 4.259547 4.486745 4.652162 3.443399 40 H 13.879121 4.514131 6.118355 4.702426 6.482707 41 H 12.867567 5.747765 6.554957 6.208622 5.499042 42 H 11.900102 4.686924 3.637227 2.543453 6.701527 43 H 6.622182 5.159573 4.588949 5.145641 5.893028 44 H 11.350347 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839149 5.867970 6.892910 6.635782 46 H 4.588670 5.532924 4.465441 5.913593 3.687771 47 H 2.665194 8.940581 7.656425 8.957674 8.102583 48 H 2.666931 8.006108 6.664025 8.250499 5.947625 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028819 4.587625 2.402013 0.000000 40 H 5.014955 6.205167 5.974232 4.938198 0.000000 41 H 4.424300 6.190695 4.727869 2.497203 4.284116 42 H 6.213500 6.991144 4.555046 5.339319 4.215653 43 H 6.831303 5.669615 6.558442 8.232409 9.326655 44 H 7.099122 8.263964 3.743661 4.595569 6.582399 45 H 7.974347 6.750586 7.385396 9.197514 11.157811 46 H 5.407383 4.835842 4.356437 5.888414 9.426298 47 H 9.672788 8.510447 8.749156 10.620538 13.244716 48 H 7.710263 7.102956 6.418309 7.943957 11.844289 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389994 7.450771 0.000000 44 H 5.499778 4.153195 9.282427 0.000000 45 H 11.556346 9.167809 2.261198 10.224021 0.000000 46 H 8.355393 8.021535 4.768571 7.681469 4.279781 47 H 13.081439 11.122959 4.704106 11.483397 2.451529 48 H 10.377537 10.221826 6.322815 9.308909 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689492308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291162952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1583 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3045 369. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000368 -0.000003439 -0.000002070 2 9 0.000000168 -0.000003778 -0.000001475 3 9 0.000000391 -0.000000417 -0.000001671 4 8 -0.000000027 0.000001434 0.000000509 5 7 -0.000001045 -0.000001992 0.000003124 6 7 0.000000252 0.000000214 -0.000001288 7 7 -0.000000833 -0.000000288 0.000003803 8 7 -0.000001259 -0.000002704 0.000004967 9 7 -0.000000316 0.000005611 0.000001933 10 6 0.000000004 -0.000000389 -0.000000176 11 6 0.000000514 -0.000000749 -0.000002151 12 6 -0.000000407 -0.000002011 0.000001227 13 6 0.000000114 -0.000000418 -0.000000525 14 6 0.000000936 0.000001083 -0.000003440 15 6 0.000000486 -0.000001055 -0.000001779 16 6 0.000000160 -0.000002106 -0.000001170 17 6 0.000000219 0.000001327 -0.000000394 18 6 0.000000139 -0.000000558 -0.000001089 19 6 0.000000373 -0.000002139 -0.000001539 20 6 0.000000209 0.000001335 -0.000000803 21 6 -0.000001012 -0.000003141 0.000003319 22 6 0.000000213 -0.000002602 -0.000001279 23 6 0.000000304 -0.000000430 -0.000001205 24 6 0.000000141 0.000000741 -0.000000442 25 6 -0.000001519 -0.000000547 0.000005108 26 6 0.000000151 0.000000124 -0.000000224 27 6 0.000000118 0.000002673 0.000000002 28 6 0.000000028 0.000001367 0.000000217 29 6 0.000000064 0.000003956 0.000000732 30 6 -0.000000108 0.000003291 0.000000752 31 6 -0.000000049 0.000004628 0.000001364 32 1 0.000000623 -0.000002025 -0.000002795 33 1 -0.000000493 -0.000001699 0.000001705 34 1 -0.000000296 -0.000003427 0.000000543 35 1 0.000000818 0.000002346 -0.000002792 36 1 0.000001010 0.000001356 -0.000003696 37 1 0.000001269 0.000000762 -0.000004819 38 1 -0.000000417 0.000001542 0.000001840 39 1 0.000000140 0.000002666 -0.000000007 40 1 0.000000364 -0.000003498 -0.000002002 41 1 0.000000270 0.000002673 -0.000000629 42 1 -0.000000868 -0.000004639 0.000002640 43 1 0.000000208 -0.000003502 -0.000001300 44 1 -0.000001551 0.000000356 0.000006147 45 1 0.000000108 -0.000001401 -0.000000697 46 1 0.000000121 0.000003184 0.000000049 47 1 -0.000000045 0.000000838 0.000000353 48 1 -0.000000038 0.000005447 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006147 RMS 0.000001974 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 0.000000038 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= -1.96D-11 DEPred=-1.69D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00146 0.00295 0.00336 0.00368 0.00589 Eigenvalues --- 0.00832 0.00948 0.01092 0.01497 0.01591 Eigenvalues --- 0.01799 0.01854 0.01930 0.02107 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02223 0.02227 Eigenvalues --- 0.02240 0.02247 0.02255 0.02280 0.02290 Eigenvalues --- 0.02300 0.02317 0.02322 0.02332 0.02422 Eigenvalues --- 0.02529 0.02622 0.02909 0.03135 0.04045 Eigenvalues --- 0.04931 0.05161 0.05567 0.05614 0.05678 Eigenvalues --- 0.05767 0.05905 0.06096 0.06378 0.06833 Eigenvalues --- 0.07863 0.08358 0.08602 0.09361 0.12995 Eigenvalues --- 0.15114 0.15341 0.15638 0.15989 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16013 Eigenvalues --- 0.16029 0.16079 0.16273 0.16950 0.17336 Eigenvalues --- 0.18054 0.19420 0.20565 0.22064 0.22127 Eigenvalues --- 0.22347 0.23065 0.23333 0.24031 0.24141 Eigenvalues --- 0.24559 0.24894 0.24942 0.25040 0.25144 Eigenvalues --- 0.25257 0.25642 0.25975 0.26137 0.27747 Eigenvalues --- 0.28601 0.28676 0.29696 0.30620 0.32383 Eigenvalues --- 0.32822 0.33644 0.34249 0.34850 0.34976 Eigenvalues --- 0.35011 0.35161 0.35307 0.35361 0.35893 Eigenvalues --- 0.35921 0.35953 0.35988 0.36047 0.36142 Eigenvalues --- 0.36183 0.36222 0.36483 0.36566 0.36620 Eigenvalues --- 0.37298 0.41435 0.42288 0.42927 0.43505 Eigenvalues --- 0.43789 0.44239 0.45254 0.46190 0.46868 Eigenvalues --- 0.47015 0.47298 0.47827 0.48146 0.48415 Eigenvalues --- 0.49114 0.49387 0.49713 0.51355 0.53068 Eigenvalues --- 0.53771 0.54460 0.55821 0.57225 0.60668 Eigenvalues --- 0.63915 0.66356 1.29074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.16415934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50091 0.49909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 0.00000 -0.00000 0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 0.00000 2.64233 R42 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 -0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 -0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 0.00000 -0.00000 1.91668 A20 1.88552 0.00000 -0.00000 0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 0.00000 -0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 0.00000 1.88792 A25 1.95355 -0.00000 -0.00000 0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 -0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 -0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 -0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 -0.00000 0.00000 2.05676 A44 2.09740 0.00000 -0.00000 0.00000 -0.00000 2.09740 A45 1.99950 0.00000 -0.00000 0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 -0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 -0.00000 0.00000 0.00000 1.92739 A55 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D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.290972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591602 2.605000 2 9 0 -3.552945 -0.920471 1.743590 3 9 0 -6.929922 -0.948426 -1.487239 4 8 0 -0.781898 0.294422 -1.226486 5 7 0 -2.161063 1.985833 0.795441 6 7 0 1.557127 -1.052894 0.243438 7 7 0 -1.950201 2.721889 -0.316268 8 7 0 -3.767427 3.465809 0.787353 9 7 0 8.635624 0.817374 -1.739855 10 6 0 -1.499676 -0.194218 -0.122507 11 6 0 -0.867837 -1.558417 0.270548 12 6 0 -1.360727 0.809224 1.041904 13 6 0 -2.968095 -0.399477 -0.485020 14 6 0 -0.773105 -2.485078 -0.938217 15 6 0 0.485781 -1.379686 0.890908 16 6 0 -3.928624 -0.755505 0.453830 17 6 0 -3.409841 -0.237378 -1.795167 18 6 0 2.648444 -0.944545 1.073022 19 6 0 -5.262025 -0.945833 0.152873 20 6 0 -4.739058 -0.419178 -2.150579 21 6 0 -3.254302 2.433106 1.428342 22 6 0 2.387834 -1.199238 2.391994 23 6 0 -5.642916 -0.770318 -1.165506 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938439 3.596716 -0.272021 26 6 0 5.117089 -0.565981 1.250337 27 6 0 4.007941 -0.215519 -0.858629 28 6 0 6.324076 -0.208043 0.682068 29 6 0 5.210744 0.143228 -1.437248 30 6 0 6.377875 0.149741 -0.668848 31 6 0 7.623607 0.518300 -1.260307 32 1 0 -1.528118 -1.995594 1.020873 33 1 0 -0.314395 1.100780 1.115779 34 1 0 -1.681953 0.381173 1.986604 35 1 0 -0.089567 -2.061792 -1.669590 36 1 0 -1.750878 -2.614189 -1.399440 37 1 0 -0.400396 -3.461557 -0.634125 38 1 0 -1.004133 1.236132 -1.314549 39 1 0 -2.679874 0.031777 -2.543814 40 1 0 -5.973354 -1.216782 0.917384 41 1 0 -5.075835 -0.292614 -3.168447 42 1 0 -3.625314 1.984696 2.334766 43 1 0 3.061753 -1.176691 3.230774 44 1 0 -3.056514 4.353975 -1.028568 45 1 0 5.093227 -0.849679 2.293138 46 1 0 3.098810 -0.222882 -1.441290 47 1 0 7.227957 -0.206402 1.273767 48 1 0 5.254363 0.419823 -2.480761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945811 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662341 3.073593 4.833581 7 N 5.861019 4.480914 6.296031 2.843595 1.349866 8 N 7.011073 4.494424 5.887327 4.798608 2.184216 9 N 9.332588 12.795144 15.667422 9.445991 11.151747 10 C 3.792990 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549685 2.879241 6.364105 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410545 2.824993 14 C 3.953196 4.167444 6.369390 2.794422 4.992098 15 C 1.745063 4.153221 7.799630 2.982113 4.282711 16 C 5.203663 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914638 4.311614 5.638752 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594472 21 C 5.787845 3.381575 5.783213 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037024 5.778072 23 C 7.454658 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607282 11.057443 5.101447 6.625337 25 C 6.977946 4.984505 6.169847 4.057933 2.082963 26 C 4.699757 8.691286 12.360060 6.455462 7.725942 27 C 4.959938 8.027172 10.980399 4.830933 6.755628 28 C 6.070184 9.959414 13.450745 7.374952 8.764903 29 C 6.275321 9.383572 12.189749 5.998253 7.919825 30 C 6.752024 10.275524 13.378087 7.182913 8.856006 31 C 8.175699 11.662279 14.629012 8.408553 10.105420 32 H 2.792025 2.403774 6.047038 3.294182 4.037722 33 H 3.250909 3.868825 7.398659 2.520908 2.072708 34 H 3.180727 2.292148 6.432464 3.337899 2.055079 35 H 4.378754 4.994737 6.932770 2.495477 5.172112 36 H 4.823064 3.999345 5.441045 3.070644 5.113312 37 H 3.908747 4.695658 7.048287 3.821494 5.900650 38 H 5.136567 4.527647 6.317997 0.971577 2.520436 39 H 6.388158 4.477819 4.487767 2.325220 3.903604 40 H 6.927742 2.574645 2.601779 5.816454 4.980480 41 H 8.293884 5.180879 2.587313 4.749076 5.422143 42 H 5.645995 2.965589 5.842205 4.860510 2.124512 43 H 2.444681 6.784659 11.051938 6.066712 6.573447 44 H 7.932844 5.979221 6.582486 4.657577 3.120407 45 H 4.431689 8.663908 12.603854 6.943617 7.931453 46 H 4.881842 7.407829 10.055048 3.920923 6.127614 47 H 6.771004 10.814734 14.443659 8.405942 9.653413 48 H 7.094602 9.859523 12.301057 6.166472 8.256781 6 7 8 9 10 6 N 0.000000 7 N 5.183012 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585281 10.849584 12.932002 0.000000 10 C 3.196136 2.957059 4.400720 10.313265 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553948 12 C 3.552309 2.418760 3.593668 10.376188 1.543390 13 C 4.629820 3.287478 4.147084 11.734634 1.526369 14 C 2.979503 5.374466 6.881614 10.003649 2.537978 15 C 1.293751 4.920793 6.448203 8.841263 2.524754 16 C 5.497833 4.074246 4.237536 12.850935 2.558710 17 C 5.430630 3.615930 4.528893 12.091682 2.539367 18 C 1.375108 6.043211 7.790779 6.845653 4.381686 19 C 6.820593 4.963915 4.700954 14.136335 3.846561 20 C 6.765712 4.583528 4.966753 13.438001 3.828483 21 C 6.058551 2.197211 1.319333 12.410415 3.519471 22 C 2.308199 6.444259 7.888268 7.757176 4.737669 23 C 7.342042 5.152946 5.027513 14.378016 4.311169 24 C 2.445797 6.799607 8.708894 5.379374 5.489856 25 C 6.488042 1.320565 1.351530 11.993256 4.057533 26 C 3.731523 7.950531 9.767513 4.820270 6.767901 27 C 2.814648 6.664982 8.758869 4.822746 5.556633 28 C 4.861068 8.834300 10.739959 3.501492 7.865026 29 C 4.195752 7.693194 9.828325 3.503690 6.846324 30 C 5.051555 8.723366 10.772371 2.586546 7.903961 31 C 6.444539 9.869388 11.943047 1.159134 9.221527 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983603 2.711940 4.198173 9.398819 2.148316 34 H 3.948014 3.294560 3.911826 10.978578 2.193774 35 H 2.718299 5.308206 7.079378 9.188226 2.805300 36 H 4.009936 5.448552 6.768671 10.943991 2.747712 37 H 3.225472 6.382628 7.832363 10.058905 3.485065 38 H 3.771872 2.024620 4.126166 9.658218 1.926766 39 H 5.186276 3.568065 4.906325 11.371192 2.703085 40 H 7.562354 5.763747 5.177806 14.987360 4.705402 41 H 7.497677 5.195358 5.611242 13.830295 4.698548 42 H 6.360684 3.221403 2.146713 12.972886 3.912057 43 H 3.347149 7.273247 8.611667 7.729908 5.745988 44 H 7.220659 2.096426 2.142850 12.235994 4.891906 45 H 4.092258 8.317150 9.970056 5.620736 7.052045 46 H 2.429818 5.952300 8.106695 5.641594 4.783940 47 H 5.825499 9.764307 11.602595 3.480167 8.838625 48 H 4.822833 7.867038 10.067338 3.484238 7.180212 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858305 4.479689 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376085 5.854067 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869307 5.811213 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461879 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167893 6.493157 24 C 4.915216 5.508063 6.981467 5.285538 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145263 6.625461 8.270997 6.570167 4.715964 27 C 5.181856 5.786598 6.988455 5.292980 4.101436 28 C 7.329152 7.760188 9.367133 7.627594 5.958360 29 C 6.539213 7.055067 8.251950 6.554653 5.483143 30 C 7.503373 7.952832 9.363898 7.625703 6.284008 31 C 8.874733 9.279173 10.659621 8.923497 7.692765 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157847 2.616019 34 H 2.714709 1.085759 2.893527 4.194756 3.000041 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421214 2.687095 3.747319 3.731807 39 H 3.705783 3.898967 2.123131 3.542353 4.879643 40 H 5.157656 5.039498 3.415598 5.665194 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750654 6.231083 5.504987 43 H 4.934606 5.319148 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007646 45 H 6.334624 6.780197 8.538487 6.894203 4.845175 46 H 4.521983 5.207587 6.144345 4.512465 3.688531 47 H 8.268994 8.651632 10.348433 8.608265 6.854204 48 H 6.997461 7.504679 8.500768 6.866459 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401709 4.188876 6.810080 4.132191 4.811310 22 C 6.622010 7.215990 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707103 1.466546 9.218341 9.076058 25 C 4.522074 4.152405 7.324305 5.119994 4.785250 26 C 9.082691 9.060442 2.503790 10.443884 10.427436 27 C 8.062457 7.476702 2.472042 9.353543 8.844242 28 C 10.269843 10.044237 3.769026 11.621623 11.421971 29 C 9.376138 8.636403 3.748345 10.648635 9.991182 30 C 10.406911 9.859910 4.259135 11.720187 11.229666 31 C 11.747974 11.072221 5.686527 13.045316 12.430082 32 H 2.760759 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600499 5.440115 5.705875 34 H 2.947705 4.203568 4.620011 4.235614 5.206029 35 H 4.577517 3.790577 4.033220 5.596522 4.954523 36 H 3.410556 2.925404 5.315525 4.185838 3.783055 37 H 4.577637 4.560713 4.306405 5.530250 5.511778 38 H 3.955557 2.861756 4.878234 5.004392 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079580 42 H 3.337457 4.694718 7.037932 4.003433 5.209353 43 H 7.533538 8.247661 2.209211 8.877615 9.507126 44 H 5.391184 4.668301 8.064585 5.860720 5.183903 45 H 9.207917 9.454698 2.733980 10.574555 10.798416 46 H 7.297945 6.518280 2.654316 8.542106 7.872344 47 H 11.200139 11.071677 4.642962 12.561959 12.449131 48 H 9.711873 8.716099 4.613208 10.926823 10.034013 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855582 2.533940 9.729637 0.000000 25 C 2.084465 7.646393 5.213779 8.082029 0.000000 26 C 8.894178 3.025431 11.029767 1.398348 9.194409 27 C 8.061367 3.762845 9.671660 1.398261 7.945403 28 C 9.963831 4.404580 12.121822 2.416877 10.058860 29 C 9.225625 4.943090 10.895428 2.416971 8.927123 30 C 10.118834 5.206624 12.066175 2.792830 9.941469 31 C 11.367683 6.610791 13.329296 4.220242 11.045821 32 H 4.770653 4.224788 4.817998 5.677295 5.910542 33 H 3.242814 3.771054 6.090845 4.616652 3.878311 34 H 2.644687 4.384656 5.191430 5.897553 4.125513 35 H 6.310059 4.835078 5.723783 4.810858 6.487525 36 H 5.977610 5.788436 4.313066 6.336923 6.423139 37 H 6.866266 4.695712 5.916853 5.335819 7.509461 38 H 3.744257 5.583451 5.056318 5.568238 3.225021 39 H 4.677004 7.180478 3.364923 7.309982 4.235173 40 H 4.579957 8.490244 2.155678 9.945892 5.813360 41 H 5.646061 9.351301 2.135780 9.736810 5.299494 42 H 1.077184 6.804311 4.890063 8.198349 3.140979 43 H 7.494795 1.076210 9.760311 2.939980 8.429549 44 H 3.124942 8.495842 5.741655 8.693365 1.076915 45 H 9.011426 2.729674 11.279773 2.155525 9.531953 46 H 7.459966 4.019058 8.763191 2.137852 7.239122 47 H 10.810581 5.065861 13.112109 3.397103 10.963976 48 H 9.577671 5.880654 11.040698 3.397269 9.060529 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111395 8.060216 7.485265 8.364350 33 H 5.683064 4.930874 6.780149 6.161333 6.991126 34 H 6.904069 6.389546 8.132988 7.699913 8.489159 35 H 6.154079 4.566832 7.078241 5.745380 6.907978 36 H 7.641037 6.261797 8.679119 7.487921 8.616827 37 H 6.509855 5.479107 7.585265 6.717468 7.680341 38 H 6.877181 5.237943 7.731415 6.311434 7.489407 39 H 8.691693 6.901295 9.567390 7.968611 9.250526 40 H 11.114510 10.187395 12.340977 11.509908 12.527425 41 H 11.112879 9.373163 12.032938 10.440341 11.731630 42 H 9.171235 8.561851 10.321331 9.782383 10.604364 43 H 2.918819 4.306082 4.251698 5.305731 5.288019 44 H 9.808525 8.415205 10.570419 9.286817 10.335022 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306439 3.327110 0.000000 34 H 9.856707 2.570082 1.773806 0.000000 35 H 8.143551 3.051623 4.220271 4.676700 0.000000 36 H 9.884979 2.508026 4.710712 4.521309 1.771463 37 H 8.978641 2.481899 4.887175 4.824643 1.768657 38 H 8.657721 4.021543 2.529932 3.476781 3.440754 39 H 10.394509 4.259550 4.486745 4.652161 3.443398 40 H 13.879128 4.514131 6.118355 4.702426 6.482702 41 H 12.867572 5.747768 6.554956 6.208621 5.499039 42 H 11.900129 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159573 4.588949 5.145644 5.893029 44 H 11.350378 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839152 5.867950 6.892897 6.635796 46 H 4.588670 5.532921 4.465496 5.913632 3.687744 47 H 2.665194 8.940582 7.656419 8.957672 8.102591 48 H 2.666931 8.006106 6.664073 8.250535 5.947604 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028822 4.587626 2.402013 0.000000 40 H 5.014950 6.205164 5.974234 4.938198 0.000000 41 H 4.424300 6.190696 4.727870 2.497203 4.284116 42 H 6.213497 6.991143 4.555045 5.339315 4.215652 43 H 6.831303 5.669616 6.558438 8.232408 9.326658 44 H 7.099122 8.263963 3.743661 4.595566 6.582402 45 H 7.974359 6.750606 7.385379 9.197509 11.157808 46 H 5.407363 4.835802 4.356481 5.888429 9.426311 47 H 9.672794 8.510456 8.749148 10.620535 13.244715 48 H 7.710246 7.102921 6.418348 7.943971 11.844302 41 42 43 44 45 41 H 0.000000 42 H 6.129886 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499776 4.153195 9.282427 0.000000 45 H 11.556343 9.167790 2.261191 10.223992 0.000000 46 H 8.355403 8.021586 4.768575 7.681534 4.279781 47 H 13.081437 11.122954 4.704104 11.483384 2.451529 48 H 10.377546 10.221878 6.322818 9.308979 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684358055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286028734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000371 -0.000003448 -0.000002117 2 9 0.000000206 -0.000003800 -0.000001355 3 9 0.000000400 -0.000000416 -0.000001648 4 8 -0.000000057 0.000001501 0.000000509 5 7 -0.000000620 -0.000001961 0.000002688 6 7 0.000000410 0.000000250 -0.000001237 7 7 -0.000001132 -0.000000255 0.000003982 8 7 -0.000001405 -0.000002336 0.000004693 9 7 -0.000000137 0.000005682 0.000001847 10 6 0.000000012 -0.000000369 -0.000000192 11 6 0.000000527 -0.000000682 -0.000002130 12 6 -0.000000404 -0.000001973 0.000001215 13 6 0.000000175 -0.000000377 -0.000000678 14 6 0.000000928 0.000001052 -0.000003448 15 6 0.000000308 -0.000001157 -0.000001718 16 6 0.000000236 -0.000002085 -0.000001173 17 6 0.000000140 0.000001301 -0.000000411 18 6 0.000000312 -0.000000577 -0.000000966 19 6 0.000000256 -0.000002153 -0.000001542 20 6 0.000000272 0.000001335 -0.000000731 21 6 -0.000001034 -0.000003234 0.000003448 22 6 0.000000280 -0.000002510 -0.000001500 23 6 0.000000346 -0.000000390 -0.000001400 24 6 0.000000107 0.000000734 -0.000000392 25 6 -0.000001310 -0.000000754 0.000005175 26 6 0.000000061 0.000000083 -0.000000373 27 6 0.000000090 0.000002685 0.000000196 28 6 -0.000000012 0.000001323 0.000000287 29 6 -0.000000026 0.000003975 0.000000689 30 6 -0.000000019 0.000003287 0.000000830 31 6 -0.000000263 0.000004557 0.000001456 32 1 0.000000617 -0.000002022 -0.000002795 33 1 -0.000000537 -0.000001724 0.000001707 34 1 -0.000000316 -0.000003469 0.000000625 35 1 0.000000830 0.000002349 -0.000002801 36 1 0.000001008 0.000001355 -0.000003695 37 1 0.000001275 0.000000753 -0.000004816 38 1 -0.000000421 0.000001483 0.000001851 39 1 0.000000104 0.000002646 0.000000041 40 1 0.000000327 -0.000003505 -0.000001958 41 1 0.000000287 0.000002659 -0.000000575 42 1 -0.000000965 -0.000004729 0.000002855 43 1 0.000000158 -0.000003492 -0.000001345 44 1 -0.000001565 0.000000319 0.000006201 45 1 0.000000126 -0.000001423 -0.000000743 46 1 0.000000144 0.000003209 0.000000035 47 1 -0.000000064 0.000000815 0.000000317 48 1 -0.000000029 0.000005487 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000033 Search for a local minimum. Step number 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= 3.18D-12 DEPred=-1.29D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00183 0.00274 0.00333 0.00377 0.00581 Eigenvalues --- 0.00836 0.00949 0.01095 0.01497 0.01587 Eigenvalues --- 0.01779 0.01856 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02206 0.02223 0.02227 Eigenvalues --- 0.02240 0.02245 0.02255 0.02281 0.02290 Eigenvalues --- 0.02295 0.02317 0.02321 0.02332 0.02422 Eigenvalues --- 0.02528 0.02611 0.02910 0.03123 0.04038 Eigenvalues --- 0.04934 0.05164 0.05571 0.05623 0.05679 Eigenvalues --- 0.05764 0.05916 0.06105 0.06384 0.06849 Eigenvalues --- 0.07872 0.08347 0.08587 0.09361 0.12980 Eigenvalues --- 0.14912 0.15301 0.15618 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16028 0.16082 0.16275 0.16960 0.17320 Eigenvalues --- 0.17992 0.19430 0.20607 0.21905 0.22083 Eigenvalues --- 0.22328 0.23029 0.23271 0.24010 0.24150 Eigenvalues --- 0.24552 0.24874 0.24931 0.25023 0.25146 Eigenvalues --- 0.25252 0.25659 0.25958 0.26107 0.27730 Eigenvalues --- 0.28626 0.28654 0.29716 0.30598 0.32340 Eigenvalues --- 0.32881 0.33638 0.34264 0.34778 0.34975 Eigenvalues --- 0.35005 0.35116 0.35308 0.35357 0.35891 Eigenvalues --- 0.35917 0.35947 0.35988 0.36046 0.36136 Eigenvalues --- 0.36148 0.36207 0.36495 0.36574 0.36603 Eigenvalues --- 0.37277 0.41401 0.42210 0.42930 0.43293 Eigenvalues --- 0.43803 0.44258 0.45065 0.46197 0.46787 Eigenvalues --- 0.47046 0.47312 0.47803 0.48127 0.48416 Eigenvalues --- 0.49080 0.49370 0.49769 0.51328 0.52947 Eigenvalues --- 0.53742 0.54472 0.55720 0.57270 0.60849 Eigenvalues --- 0.63925 0.66366 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.49461922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82962360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 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0.00000 0.00001 0.00001 0.01255 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.738501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591621 2.605004 2 9 0 -3.552942 -0.920450 1.743599 3 9 0 -6.929926 -0.948421 -1.487224 4 8 0 -0.781896 0.294402 -1.226494 5 7 0 -2.161046 1.985835 0.795423 6 7 0 1.557122 -1.052900 0.243444 7 7 0 -1.950182 2.721883 -0.316292 8 7 0 -3.767407 3.465817 0.787323 9 7 0 8.635606 0.817421 -1.739846 10 6 0 -1.499673 -0.194226 -0.122509 11 6 0 -0.867840 -1.558426 0.270554 12 6 0 -1.360716 0.809225 1.041893 13 6 0 -2.968094 -0.399481 -0.485017 14 6 0 -0.773112 -2.485094 -0.938205 15 6 0 0.485778 -1.379695 0.890914 16 6 0 -3.928624 -0.755495 0.453837 17 6 0 -3.409841 -0.237393 -1.795165 18 6 0 2.648440 -0.944555 1.073026 19 6 0 -5.262026 -0.945819 0.152885 20 6 0 -4.739061 -0.419190 -2.150573 21 6 0 -3.254285 2.433117 1.428319 22 6 0 2.387833 -1.199255 2.391997 23 6 0 -5.642918 -0.770316 -1.165494 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938417 3.596713 -0.272053 26 6 0 5.117093 -0.566032 1.250327 27 6 0 4.007922 -0.215460 -0.858609 28 6 0 6.324077 -0.208082 0.682059 29 6 0 5.210722 0.143299 -1.437227 30 6 0 6.377863 0.149764 -0.668842 31 6 0 7.623591 0.518336 -1.260299 32 1 0 -1.528124 -1.995595 1.020881 33 1 0 -0.314382 1.100776 1.115761 34 1 0 -1.681941 0.381183 1.986598 35 1 0 -0.089572 -2.061815 -1.669580 36 1 0 -1.750885 -2.614204 -1.399428 37 1 0 -0.400407 -3.461573 -0.634107 38 1 0 -1.004127 1.236113 -1.314563 39 1 0 -2.679875 0.031751 -2.543816 40 1 0 -5.973355 -1.216757 0.917401 41 1 0 -5.075838 -0.292635 -3.168442 42 1 0 -3.625300 1.984712 2.334745 43 1 0 3.061753 -1.176707 3.230777 44 1 0 -3.056489 4.353967 -1.028604 45 1 0 5.093241 -0.849782 2.293114 46 1 0 3.098783 -0.222786 -1.441259 47 1 0 7.227966 -0.206481 1.273746 48 1 0 5.254331 0.419943 -2.480727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945825 3.359004 6.046697 2.975088 0.000000 6 N 2.557870 5.327360 8.662339 3.073589 4.833567 7 N 5.861033 4.480913 6.296036 2.843594 1.349866 8 N 7.011088 4.494418 5.887324 4.798604 2.184217 9 N 9.332587 12.795127 15.667412 9.445974 11.151703 10 C 3.792997 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549698 2.879240 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167450 6.369391 2.794420 4.992098 15 C 1.745063 4.153220 7.799628 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279619 17 C 6.194919 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237579 9.914636 4.311614 5.638742 19 C 6.511298 2.334948 2.339200 4.848958 4.315498 20 C 7.345607 4.101550 2.349470 4.125807 4.594475 21 C 5.787860 3.381569 5.783210 4.211276 1.340071 22 C 1.711849 5.982555 10.096133 5.037030 5.778075 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607274 11.057439 5.101442 6.625317 25 C 6.977960 4.984501 6.169848 4.057930 2.082963 26 C 4.699758 8.691285 12.360060 6.455468 7.725948 27 C 4.959936 8.027152 10.980388 4.830907 6.755568 28 C 6.070184 9.959410 13.450743 7.374953 8.764899 29 C 6.275319 9.383551 12.189737 5.998226 7.919763 30 C 6.752023 10.275510 13.378079 7.182899 8.855970 31 C 8.175698 11.662264 14.629003 8.408538 10.105379 32 H 2.792024 2.403777 6.047035 3.294182 4.037723 33 H 3.250927 3.868825 7.398659 2.520907 2.072707 34 H 3.180737 2.292148 6.432467 3.337899 2.055079 35 H 4.378749 4.994741 6.932773 2.495475 5.172110 36 H 4.823060 3.999353 5.441048 3.070641 5.113313 37 H 3.908737 4.695665 7.048288 3.821492 5.900650 38 H 5.136579 4.527646 6.317998 0.971577 2.520434 39 H 6.388162 4.477819 4.487767 2.325220 3.903607 40 H 6.927742 2.574646 2.601779 5.816453 4.980479 41 H 8.293885 5.180879 2.587313 4.749075 5.422146 42 H 5.646008 2.965579 5.842198 4.860506 2.124512 43 H 2.444681 6.784656 11.051937 6.066718 6.573452 44 H 7.932858 5.979218 6.582489 4.657574 3.120407 45 H 4.431691 8.663916 12.603858 6.943633 7.931487 46 H 4.881838 7.407800 10.055032 3.920878 6.127525 47 H 6.771005 10.814735 14.443660 8.405948 9.653424 48 H 7.094600 9.859495 12.301040 6.166433 8.256694 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585280 10.849534 12.931949 0.000000 10 C 3.196129 2.957059 4.400718 10.313248 0.000000 11 C 2.477244 4.453863 5.823877 10.000092 1.553948 12 C 3.552296 2.418759 3.593668 10.376154 1.543390 13 C 4.629816 3.287480 4.147080 11.734619 1.526369 14 C 2.979508 5.374466 6.881612 10.003659 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074247 4.237531 12.850921 2.558710 17 C 5.430626 3.615935 4.528891 12.091670 2.539366 18 C 1.375108 6.043203 7.790770 6.845652 4.381683 19 C 6.820590 4.963917 4.700950 14.136322 3.846561 20 C 6.765709 4.583533 4.966751 13.437991 3.828483 21 C 6.058538 2.197211 1.319333 12.410369 3.519468 22 C 2.308199 6.444263 7.888273 7.757176 4.737672 23 C 7.342039 5.152950 5.027510 14.378005 4.311168 24 C 2.445796 6.799586 8.708874 5.379374 5.489848 25 C 6.488028 1.320565 1.351530 11.993201 4.057531 26 C 3.731521 7.950538 9.767523 4.820271 6.767903 27 C 2.814649 6.664915 8.758803 4.822746 5.556609 28 C 4.861066 8.834295 10.739956 3.501492 7.865024 29 C 4.195753 7.693123 9.828252 3.503690 6.846299 30 C 5.051554 8.723326 10.772331 2.586546 7.903947 31 C 6.444538 9.869342 11.942999 1.159134 9.221511 32 H 3.318407 4.921459 5.907279 10.901196 2.133795 33 H 2.983586 2.711938 4.198174 9.398780 2.148315 34 H 3.948001 3.294561 3.911827 10.978545 2.193775 35 H 2.718303 5.308204 7.079375 9.188234 2.805299 36 H 4.009939 5.448553 6.768670 10.944000 2.747713 37 H 3.225480 6.382628 7.832361 10.058925 3.485065 38 H 3.771864 2.024619 4.126163 9.658189 1.926766 39 H 5.186273 3.568071 4.906324 11.371181 2.703085 40 H 7.562351 5.763749 5.177801 14.987347 4.705402 41 H 7.497675 5.195364 5.611241 13.830286 4.698547 42 H 6.360670 3.221403 2.146714 12.972843 3.912053 43 H 3.347148 7.273252 8.611674 7.729907 5.745991 44 H 7.220645 2.096426 2.142850 12.235935 4.891905 45 H 4.092254 8.317187 9.970099 5.620736 7.052057 46 H 2.429821 5.952200 8.106598 5.641594 4.783902 47 H 5.825497 9.764319 11.602611 3.480167 8.838629 48 H 4.822834 7.866938 10.067236 3.484238 7.180179 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858309 4.479688 17 C 3.531868 3.652837 1.392085 3.569157 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869311 5.811212 20 C 4.705960 4.807708 2.431211 4.633200 6.121450 21 C 4.792489 2.524273 3.430214 5.995453 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508046 6.981460 5.285543 3.572003 25 C 5.581860 3.462035 4.001975 6.490045 6.151605 26 C 6.145261 6.625465 8.270998 6.570159 4.715963 27 C 5.181856 5.786550 6.988436 5.293001 4.101436 28 C 7.329150 7.760183 9.367131 7.627590 5.958359 29 C 6.539213 7.055019 8.251930 6.554673 5.483143 30 C 7.503372 7.952804 9.363886 7.625711 6.284007 31 C 8.874731 9.279142 10.659608 8.923506 7.692764 32 H 1.090909 2.809890 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714710 1.085759 2.893529 4.194757 3.000037 35 H 2.150168 4.148585 3.528801 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421213 2.687095 3.747318 3.731809 39 H 3.705781 3.898969 2.123131 3.542350 4.879642 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579979 5.722163 3.413908 5.319237 6.970771 42 H 4.941487 2.860346 3.750648 6.231079 5.504984 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785245 7.210738 7.007645 45 H 6.334621 6.780222 8.538495 6.894183 4.845172 46 H 4.521984 5.207516 6.144316 4.512502 3.688532 47 H 8.268992 8.651639 10.348436 8.608255 6.854202 48 H 6.997462 7.504614 8.500740 6.866490 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401704 4.188874 6.810071 4.132186 4.811308 22 C 6.622010 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076054 25 C 4.522072 4.152406 7.324297 5.119993 4.785252 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062439 7.476686 2.472041 9.353528 8.844229 28 C 10.269840 10.044236 3.769026 11.621621 11.421970 29 C 9.376118 8.636386 3.748345 10.648619 9.991168 30 C 10.406900 9.859901 4.259135 11.720177 11.229658 31 C 11.747960 11.072210 5.686526 13.045304 12.430072 32 H 2.760758 3.816052 4.307098 3.974603 4.780511 33 H 4.116628 4.454891 3.600489 5.440116 5.705876 34 H 2.947707 4.203571 4.620000 4.235616 5.206031 35 H 4.577521 3.790578 4.033221 5.596526 4.954525 36 H 3.410563 2.925402 5.315527 4.185844 3.783054 37 H 4.577641 4.560712 4.306409 5.530254 5.511777 38 H 3.955556 2.861758 4.878231 5.004392 4.169973 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337447 4.694713 7.037923 4.003423 5.209347 43 H 7.533537 8.247663 2.209210 8.877614 9.507127 44 H 5.391183 4.668303 8.064577 5.860720 5.183907 45 H 9.207924 9.454705 2.733980 10.574562 10.798422 46 H 7.297919 6.518256 2.654315 8.542084 7.872325 47 H 11.200141 11.071680 4.642962 12.561960 12.449133 48 H 9.711847 8.716075 4.613208 10.926801 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763970 8.793901 0.000000 24 C 7.855563 2.533940 9.729632 0.000000 25 C 2.084464 7.646398 5.213780 8.082007 0.000000 26 C 8.894186 3.025433 11.029767 1.398347 9.194418 27 C 8.061306 3.762843 9.671647 1.398261 7.945334 28 C 9.963828 4.404581 12.121820 2.416876 10.058856 29 C 9.225561 4.943088 10.895413 2.416971 8.927047 30 C 10.118797 5.206623 12.066166 2.792830 9.941426 31 C 11.367640 6.610790 13.329286 4.220241 11.045771 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242816 3.771059 6.090846 4.616631 3.878310 34 H 2.644688 4.384654 5.191433 5.897535 4.125514 35 H 6.310055 4.835076 5.723786 4.810862 6.487522 36 H 5.977609 5.788434 4.313069 6.336926 6.423138 37 H 6.866265 4.695708 5.916854 5.335828 7.509459 38 H 3.744254 5.583457 5.056319 5.568227 3.225018 39 H 4.677003 7.180480 3.364923 7.309978 4.235175 40 H 4.579951 8.490242 2.155678 9.945886 5.813359 41 H 5.646060 9.351301 2.135780 9.736807 5.299498 42 H 1.077185 6.804314 4.890055 8.198330 3.140979 43 H 7.494800 1.076210 9.760310 2.939979 8.429555 44 H 3.124941 8.495847 5.741657 8.693344 1.076914 45 H 9.011464 2.729678 11.279778 2.155525 9.531994 46 H 7.459878 4.019054 8.763171 2.137852 7.239019 47 H 10.810595 5.065863 13.112111 3.397103 10.963991 48 H 9.577581 5.880651 11.040679 3.397268 9.060421 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683070 4.930815 6.780144 6.161274 6.991093 34 H 6.904069 6.389502 8.132981 7.699868 8.489131 35 H 6.154070 4.566854 7.078236 5.745401 6.907985 36 H 7.641029 6.261815 8.679114 7.487939 8.616833 37 H 6.509843 5.479144 7.585261 6.717505 7.680358 38 H 6.877188 5.237900 7.731415 6.311389 7.489384 39 H 8.691696 6.901280 9.567390 7.968595 9.250517 40 H 11.114509 10.187380 12.340974 11.509892 12.527415 41 H 11.112881 9.373153 12.032937 10.440329 11.731623 42 H 9.171243 8.561796 10.321329 9.782324 10.604331 43 H 2.918823 4.306078 4.251700 5.305728 5.288017 44 H 9.808535 8.415133 10.570415 9.286736 10.334977 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306402 3.327113 0.000000 34 H 9.856677 2.570086 1.773806 0.000000 35 H 8.143560 3.051623 4.220266 4.676699 0.000000 36 H 9.884987 2.508026 4.710711 4.521313 1.771463 37 H 8.978660 2.481899 4.887174 4.824645 1.768657 38 H 8.657694 4.021543 2.529929 3.476780 3.440752 39 H 10.394498 4.259545 4.486745 4.652164 3.443396 40 H 13.879116 4.514130 6.118356 4.702428 6.482708 41 H 12.867564 5.747763 6.554957 6.208624 5.499040 42 H 11.900090 4.686921 3.637230 2.543454 6.701520 43 H 6.622182 5.159573 4.588955 5.145643 5.893027 44 H 11.350324 6.844941 4.764526 5.173378 7.097584 45 H 4.571779 6.839148 5.867983 6.892918 6.635775 46 H 4.588670 5.532925 4.465408 5.913570 3.687786 47 H 2.665194 8.940580 7.656428 8.957675 8.102579 48 H 2.666931 8.006109 6.663995 8.250477 5.947636 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784950 0.000000 39 H 3.028816 4.587622 2.402017 0.000000 40 H 5.014958 6.205169 5.974233 4.938198 0.000000 41 H 4.424297 6.190693 4.727872 2.497203 4.284116 42 H 6.213494 6.991140 4.555041 5.339311 4.215642 43 H 6.831302 5.669611 6.558445 8.232411 9.326655 44 H 7.099121 8.263962 3.743658 4.595569 6.582401 45 H 7.974341 6.750573 7.385403 9.197517 11.157813 46 H 5.407394 4.835862 4.356410 5.888405 9.426290 47 H 9.672784 8.510440 8.749158 10.620539 13.244716 48 H 7.710273 7.102973 6.418284 7.943947 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389995 7.450780 0.000000 44 H 5.499781 4.153195 9.282434 0.000000 45 H 11.556348 9.167827 2.261202 10.224036 0.000000 46 H 8.355386 8.021505 4.768569 7.681428 4.279781 47 H 13.081439 11.122968 4.704108 11.483401 2.451530 48 H 10.377530 10.221796 6.322813 9.308863 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692819644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294490230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2889 1142. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000312 -0.000003457 -0.000002045 2 9 0.000000168 -0.000003769 -0.000001553 3 9 0.000000375 -0.000000424 -0.000001657 4 8 0.000000040 0.000001465 0.000000472 5 7 -0.000001092 -0.000001735 0.000002873 6 7 0.000000343 0.000000241 -0.000001216 7 7 -0.000001046 -0.000000454 0.000004101 8 7 -0.000001511 -0.000002626 0.000005037 9 7 -0.000000330 0.000005610 0.000001943 10 6 -0.000000022 -0.000000352 -0.000000233 11 6 0.000000408 -0.000000650 -0.000002084 12 6 -0.000000422 -0.000001872 0.000001307 13 6 0.000000011 -0.000000455 -0.000000626 14 6 0.000000934 0.000000991 -0.000003526 15 6 0.000000587 -0.000001061 -0.000001785 16 6 0.000000183 -0.000002123 -0.000001131 17 6 0.000000297 0.000001310 -0.000000286 18 6 -0.000000025 -0.000000609 -0.000001195 19 6 0.000000513 -0.000002134 -0.000001409 20 6 0.000000223 0.000001331 -0.000000803 21 6 -0.000000714 -0.000003615 0.000003495 22 6 0.000000289 -0.000002547 -0.000001289 23 6 0.000000256 -0.000000407 -0.000001354 24 6 0.000000201 0.000000761 -0.000000373 25 6 -0.000001172 -0.000000491 0.000004888 26 6 0.000000110 0.000000086 -0.000000226 27 6 0.000000091 0.000002726 -0.000000070 28 6 -0.000000034 0.000001319 0.000000490 29 6 -0.000000134 0.000003907 0.000000659 30 6 -0.000000133 0.000003303 0.000000689 31 6 0.000000109 0.000004664 0.000001279 32 1 0.000000654 -0.000002024 -0.000002810 33 1 -0.000000523 -0.000001744 0.000001743 34 1 -0.000000318 -0.000003454 0.000000496 35 1 0.000000815 0.000002335 -0.000002783 36 1 0.000001041 0.000001363 -0.000003672 37 1 0.000001254 0.000000773 -0.000004813 38 1 -0.000000439 0.000001483 0.000001839 39 1 0.000000099 0.000002671 0.000000028 40 1 0.000000330 -0.000003507 -0.000001997 41 1 0.000000249 0.000002679 -0.000000651 42 1 -0.000000900 -0.000004517 0.000002641 43 1 0.000000208 -0.000003497 -0.000001288 44 1 -0.000001584 0.000000425 0.000006099 45 1 0.000000125 -0.000001372 -0.000000713 46 1 0.000000195 0.000003158 0.000000064 47 1 -0.000000001 0.000000857 0.000000377 48 1 -0.000000021 0.000005438 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001974 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 0.000000075 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= 3.73D-11 DEPred=-9.74D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00128 0.00288 0.00363 0.00367 0.00588 Eigenvalues --- 0.00832 0.00948 0.01090 0.01498 0.01590 Eigenvalues --- 0.01810 0.01855 0.01930 0.02107 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02223 0.02227 Eigenvalues --- 0.02240 0.02248 0.02255 0.02280 0.02289 Eigenvalues --- 0.02305 0.02317 0.02322 0.02332 0.02422 Eigenvalues --- 0.02529 0.02622 0.02923 0.03133 0.04051 Eigenvalues --- 0.04933 0.05154 0.05561 0.05610 0.05679 Eigenvalues --- 0.05768 0.05905 0.06099 0.06377 0.06830 Eigenvalues --- 0.07869 0.08359 0.08590 0.09366 0.12994 Eigenvalues --- 0.15139 0.15342 0.15629 0.15989 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16014 Eigenvalues --- 0.16026 0.16080 0.16268 0.16956 0.17343 Eigenvalues --- 0.18047 0.19415 0.20611 0.22074 0.22171 Eigenvalues --- 0.22346 0.23066 0.23328 0.24056 0.24152 Eigenvalues --- 0.24567 0.24909 0.24940 0.25049 0.25149 Eigenvalues --- 0.25291 0.25646 0.25967 0.26193 0.27765 Eigenvalues --- 0.28587 0.28648 0.29691 0.30664 0.32401 Eigenvalues --- 0.32818 0.33648 0.34263 0.34901 0.34975 Eigenvalues --- 0.35006 0.35204 0.35307 0.35371 0.35894 Eigenvalues --- 0.35925 0.35963 0.35992 0.36047 0.36144 Eigenvalues --- 0.36168 0.36216 0.36498 0.36565 0.36618 Eigenvalues --- 0.37293 0.41331 0.42209 0.42931 0.43535 Eigenvalues --- 0.43861 0.44191 0.45406 0.46194 0.46862 Eigenvalues --- 0.47039 0.47299 0.47826 0.48113 0.48417 Eigenvalues --- 0.49222 0.49394 0.49785 0.51380 0.52987 Eigenvalues --- 0.53736 0.54501 0.55802 0.57278 0.60730 Eigenvalues --- 0.63900 0.66358 1.29061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.81753730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30779 0.69221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 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2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 0.00000 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1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A58 2.10871 0.00000 -0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 0.00000 -0.00000 -0.00000 -0.00000 2.06792 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 -0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 -0.00000 0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 -0.00000 -0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 -0.00000 0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 0.00000 2.09194 A79 2.10125 0.00000 -0.00000 0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A84 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 A85 3.14169 0.00000 0.00000 -0.00000 0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 -0.00000 0.00000 3.13504 D5 -2.87138 0.00000 -0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 -0.00000 -0.00000 -0.00000 -0.00000 -0.79458 D7 1.32971 -0.00000 -0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 -0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 0.00000 0.00000 -1.01600 D11 1.05722 0.00000 0.00000 0.00000 0.00000 1.05723 D12 3.12677 -0.00000 0.00000 0.00000 0.00000 3.12678 D13 1.96303 -0.00000 0.00000 0.00000 0.00001 1.96304 D14 -2.24693 0.00000 0.00000 0.00000 0.00001 -2.24692 D15 -0.17738 0.00000 0.00000 0.00000 0.00001 -0.17737 D16 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01437 -0.00000 -0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 -0.00000 -0.00000 -0.00000 0.13161 D20 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 -0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 -0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00460 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D25 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-2.94914 D43 1.25176 -0.00000 -0.00000 -0.00000 -0.00000 1.25175 D44 -0.85137 0.00000 -0.00000 -0.00000 -0.00000 -0.85137 D45 -0.83476 0.00000 -0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 -0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 -0.00000 -0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 -0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 -0.00000 -0.00000 -0.00000 0.11021 D50 1.19110 -0.00000 -0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 -0.00000 -0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 0.00000 -0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 -0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 0.00000 0.00000 -0.96995 D56 -3.06615 -0.00000 0.00000 0.00000 0.00000 -3.06615 D57 -1.03558 0.00000 0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 0.00000 0.00000 -3.13399 D59 1.05300 0.00000 0.00000 0.00000 0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 0.00000 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-0.00000 -0.00168 D79 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D80 -3.13549 -0.00000 -0.00000 0.00000 -0.00000 -3.13549 D81 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 0.00000 -0.00000 0.00000 0.00000 -0.00651 D85 0.00403 0.00000 -0.00000 0.00000 0.00000 0.00403 D86 -3.13595 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D88 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D89 -3.03548 -0.00000 -0.00003 -0.00000 -0.00003 -3.03551 D90 0.10636 -0.00000 -0.00003 -0.00000 -0.00003 0.10633 D91 0.11191 -0.00000 -0.00003 0.00000 -0.00003 0.11188 D92 -3.02944 -0.00000 -0.00003 0.00000 -0.00003 -3.02947 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 -0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000024 0.000004 NO Predicted change in Energy=-2.872631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591606 2.605002 2 9 0 -3.552944 -0.920466 1.743592 3 9 0 -6.929923 -0.948425 -1.487237 4 8 0 -0.781897 0.294416 -1.226488 5 7 0 -2.161059 1.985834 0.795436 6 7 0 1.557126 -1.052896 0.243440 7 7 0 -1.950197 2.721887 -0.316274 8 7 0 -3.767422 3.465812 0.787346 9 7 0 8.635619 0.817386 -1.739853 10 6 0 -1.499675 -0.194220 -0.122507 11 6 0 -0.867838 -1.558419 0.270550 12 6 0 -1.360724 0.809224 1.041901 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773107 -2.485083 -0.938213 15 6 0 0.485780 -1.379688 0.890910 16 6 0 -3.928624 -0.755503 0.453831 17 6 0 -3.409840 -0.237382 -1.795166 18 6 0 2.648443 -0.944547 1.073023 19 6 0 -5.262025 -0.945830 0.152875 20 6 0 -4.739058 -0.419181 -2.150579 21 6 0 -3.254298 2.433110 1.428336 22 6 0 2.387834 -1.199241 2.391995 23 6 0 -5.642916 -0.770318 -1.165504 24 6 0 3.942551 -0.573192 0.491530 25 6 0 -2.938433 3.596715 -0.272029 26 6 0 5.117090 -0.565996 1.250334 27 6 0 4.007936 -0.215502 -0.858624 28 6 0 6.324077 -0.208055 0.682065 29 6 0 5.210738 0.143248 -1.437243 30 6 0 6.377872 0.149746 -0.668847 31 6 0 7.623603 0.518309 -1.260305 32 1 0 -1.528120 -1.995594 1.020876 33 1 0 -0.314392 1.100779 1.115776 34 1 0 -1.681951 0.381175 1.986602 35 1 0 -0.089568 -2.061799 -1.669587 36 1 0 -1.750880 -2.614194 -1.399436 37 1 0 -0.400399 -3.461562 -0.634119 38 1 0 -1.004132 1.236127 -1.314553 39 1 0 -2.679874 0.031770 -2.543814 40 1 0 -5.973354 -1.216776 0.917387 41 1 0 -5.075835 -0.292620 -3.168447 42 1 0 -3.625310 1.984702 2.334762 43 1 0 3.061753 -1.176693 3.230775 44 1 0 -3.056508 4.353973 -1.028577 45 1 0 5.093231 -0.849709 2.293131 46 1 0 3.098802 -0.222854 -1.441281 47 1 0 7.227960 -0.206426 1.273760 48 1 0 5.254354 0.419857 -2.480752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532004 4.239813 6.277807 0.000000 5 N 4.945814 3.359006 6.046696 2.975089 0.000000 6 N 2.557870 5.327364 8.662340 3.073591 4.833578 7 N 5.861022 4.480913 6.296031 2.843594 1.349866 8 N 7.011077 4.494424 5.887328 4.798607 2.184217 9 N 9.332587 12.795139 15.667418 9.445986 11.151736 10 C 3.792991 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824993 14 C 3.953194 4.167445 6.369389 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279620 17 C 6.194917 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237583 9.914637 4.311614 5.638750 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594473 21 C 5.787849 3.381575 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037025 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607280 11.057442 5.101445 6.625333 25 C 6.977949 4.984504 6.169848 4.057933 2.082963 26 C 4.699757 8.691286 12.360059 6.455463 7.725945 27 C 4.959937 8.027167 10.980395 4.830925 6.755612 28 C 6.070184 9.959413 13.450744 7.374952 8.764904 29 C 6.275320 9.383566 12.189745 5.998245 7.919809 30 C 6.752023 10.275520 13.378084 7.182909 8.855997 31 C 8.175698 11.662275 14.629009 8.408549 10.105410 32 H 2.792025 2.403774 6.047038 3.294182 4.037722 33 H 3.250912 3.868824 7.398659 2.520908 2.072708 34 H 3.180729 2.292147 6.432464 3.337899 2.055079 35 H 4.378753 4.994737 6.932770 2.495477 5.172112 36 H 4.823063 3.999346 5.441045 3.070644 5.113312 37 H 3.908745 4.695659 7.048286 3.821494 5.900650 38 H 5.136570 4.527647 6.317996 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903605 40 H 6.927742 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422143 42 H 5.645998 2.965589 5.842206 4.860510 2.124513 43 H 2.444681 6.784658 11.051938 6.066713 6.573448 44 H 7.932847 5.979221 6.582487 4.657577 3.120407 45 H 4.431689 8.663911 12.603855 6.943621 7.931464 46 H 4.881841 7.407821 10.055043 3.920910 6.127589 47 H 6.771004 10.814734 14.443659 8.405943 9.653418 48 H 7.094601 9.859515 12.301051 6.166461 8.256757 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849572 12.931988 0.000000 10 C 3.196134 2.957058 4.400720 10.313261 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552306 2.418760 3.593668 10.376180 1.543390 13 C 4.629819 3.287478 4.147084 11.734630 1.526369 14 C 2.979504 5.374466 6.881615 10.003652 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497832 4.074245 4.237536 12.850931 2.558710 17 C 5.430629 3.615930 4.528894 12.091678 2.539367 18 C 1.375108 6.043210 7.790777 6.845653 4.381686 19 C 6.820592 4.963915 4.700955 14.136331 3.846561 20 C 6.765711 4.583528 4.966754 13.437998 3.828483 21 C 6.058548 2.197211 1.319333 12.410403 3.519471 22 C 2.308199 6.444260 7.888269 7.757176 4.737670 23 C 7.342041 5.152946 5.027514 14.378012 4.311168 24 C 2.445797 6.799602 8.708889 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993243 4.057533 26 C 3.731522 7.950534 9.767517 4.820270 6.767902 27 C 2.814648 6.664964 8.758851 4.822746 5.556627 28 C 4.861067 8.834300 10.739960 3.501492 7.865025 29 C 4.195752 7.693175 9.828305 3.503690 6.846317 30 C 5.051555 8.723356 10.772361 2.586546 7.903957 31 C 6.444538 9.869377 11.943035 1.159134 9.221523 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983599 2.711940 4.198173 9.398810 2.148316 34 H 3.948012 3.294560 3.911826 10.978571 2.193774 35 H 2.718300 5.308206 7.079379 9.188228 2.805300 36 H 4.009937 5.448552 6.768672 10.943993 2.747712 37 H 3.225474 6.382628 7.832363 10.058910 3.485065 38 H 3.771871 2.024620 4.126166 9.658211 1.926766 39 H 5.186275 3.568066 4.906326 11.371188 2.703085 40 H 7.562353 5.763747 5.177806 14.987356 4.705402 41 H 7.497676 5.195359 5.611243 13.830292 4.698548 42 H 6.360681 3.221403 2.146713 12.972875 3.912057 43 H 3.347149 7.273248 8.611668 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235979 4.891906 45 H 4.092256 8.317162 9.970069 5.620736 7.052049 46 H 2.429819 5.952272 8.106668 5.641594 4.783929 47 H 5.825498 9.764312 11.602601 3.480167 8.838627 48 H 4.822833 7.867011 10.067310 3.484238 7.180203 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858306 4.479689 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376083 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811212 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792491 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461880 6.132112 4.768147 2.429738 23 C 5.048239 5.069985 2.784825 5.167893 6.493156 24 C 4.915216 5.508059 6.981465 5.285539 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145262 6.625463 8.270997 6.570164 4.715964 27 C 5.181856 5.786586 6.988449 5.292986 4.101436 28 C 7.329152 7.760188 9.367133 7.627593 5.958360 29 C 6.539213 7.055055 8.251944 6.554659 5.483143 30 C 7.503373 7.952826 9.363894 7.625705 6.284008 31 C 8.874732 9.279166 10.659617 8.923499 7.692765 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157847 2.616019 34 H 2.714709 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747319 3.731808 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157656 5.039498 3.415598 5.665194 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750655 6.231083 5.504987 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007646 45 H 6.334623 6.780205 8.538489 6.894197 4.845174 46 H 4.521984 5.207568 6.144336 4.512476 3.688532 47 H 8.268994 8.651636 10.348434 8.608262 6.854203 48 H 6.997462 7.504662 8.500760 6.866468 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188877 6.810078 4.132191 4.811311 22 C 6.622010 7.215990 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707102 1.466546 9.218339 9.076057 25 C 4.522074 4.152405 7.324303 5.119994 4.785251 26 C 9.082691 9.060442 2.503789 10.443884 10.427436 27 C 8.062451 7.476697 2.472041 9.353538 8.844238 28 C 10.269843 10.044236 3.769026 11.621622 11.421970 29 C 9.376132 8.636397 3.748345 10.648630 9.991177 30 C 10.406908 9.859907 4.259135 11.720184 11.229663 31 C 11.747970 11.072218 5.686527 13.045312 12.430079 32 H 2.760758 3.816055 4.307098 3.974604 4.780515 33 H 4.116628 4.454891 3.600497 5.440115 5.705876 34 H 2.947705 4.203568 4.620009 4.235614 5.206029 35 H 4.577517 3.790577 4.033220 5.596522 4.954523 36 H 3.410557 2.925404 5.315526 4.185838 3.783055 37 H 4.577637 4.560713 4.306406 5.530250 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694719 7.037930 4.003433 5.209354 43 H 7.533538 8.247661 2.209210 8.877615 9.507126 44 H 5.391184 4.668301 8.064583 5.860720 5.183904 45 H 9.207919 9.454700 2.733980 10.574557 10.798418 46 H 7.297937 6.518272 2.654316 8.542099 7.872338 47 H 11.200140 11.071678 4.642962 12.561959 12.449132 48 H 9.711866 8.716091 4.613208 10.926816 10.034006 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855577 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213780 8.082024 0.000000 26 C 8.894181 3.025431 11.029767 1.398348 9.194412 27 C 8.061350 3.762844 9.671656 1.398261 7.945385 28 C 9.963831 4.404580 12.121822 2.416876 10.058860 29 C 9.225608 4.943089 10.895423 2.416971 8.927102 30 C 10.118825 5.206623 12.066172 2.792830 9.941458 31 C 11.367672 6.610790 13.329293 4.220242 11.045808 32 H 4.770653 4.224788 4.817998 5.677295 5.910542 33 H 3.242814 3.771054 6.090845 4.616647 3.878311 34 H 2.644687 4.384656 5.191430 5.897550 4.125513 35 H 6.310059 4.835077 5.723783 4.810859 6.487525 36 H 5.977611 5.788436 4.313066 6.336924 6.423139 37 H 6.866266 4.695711 5.916852 5.335821 7.509461 38 H 3.744257 5.583453 5.056317 5.568236 3.225020 39 H 4.677005 7.180478 3.364922 7.309980 4.235173 40 H 4.579957 8.490244 2.155678 9.945891 5.813360 41 H 5.646062 9.351301 2.135780 9.736809 5.299495 42 H 1.077184 6.804312 4.890064 8.198344 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429550 44 H 3.124942 8.495843 5.741656 8.693360 1.076915 45 H 9.011438 2.729675 11.279774 2.155525 9.531966 46 H 7.459942 4.019057 8.763185 2.137852 7.239094 47 H 10.810586 5.065861 13.112109 3.397103 10.963982 48 H 9.577646 5.880653 11.040692 3.397269 9.060499 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683067 4.930859 6.780149 6.161318 6.991118 34 H 6.904071 6.389535 8.132988 7.699902 8.489153 35 H 6.154076 4.566838 7.078239 5.745386 6.907980 36 H 7.641035 6.261802 8.679117 7.487926 8.616828 37 H 6.509851 5.479118 7.585264 6.717479 7.680346 38 H 6.877184 5.237931 7.731416 6.311422 7.489402 39 H 8.691694 6.901290 9.567390 7.968606 9.250523 40 H 11.114510 10.187390 12.340977 11.509903 12.527422 41 H 11.112879 9.373160 12.032937 10.440337 11.731627 42 H 9.171238 8.561836 10.321332 9.782367 10.604356 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808529 8.415185 10.570419 9.286795 10.335010 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306431 3.327110 0.000000 34 H 9.856701 2.570082 1.773806 0.000000 35 H 8.143554 3.051623 4.220271 4.676700 0.000000 36 H 9.884981 2.508026 4.710712 4.521309 1.771463 37 H 8.978646 2.481899 4.887175 4.824643 1.768657 38 H 8.657714 4.021543 2.529933 3.476781 3.440754 39 H 10.394505 4.259549 4.486745 4.652162 3.443398 40 H 13.879125 4.514131 6.118355 4.702426 6.482703 41 H 12.867568 5.747767 6.554957 6.208621 5.499039 42 H 11.900119 4.686924 3.637227 2.543453 6.701525 43 H 6.622182 5.159573 4.588950 5.145644 5.893029 44 H 11.350364 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839150 5.867961 6.892905 6.635789 46 H 4.588670 5.532922 4.465472 5.913615 3.687756 47 H 2.665194 8.940582 7.656423 8.957675 8.102587 48 H 2.666931 8.006107 6.664053 8.250520 5.947614 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028821 4.587626 2.402013 0.000000 40 H 5.014951 6.205164 5.974233 4.938198 0.000000 41 H 4.424300 6.190695 4.727869 2.497203 4.284116 42 H 6.213497 6.991143 4.555045 5.339316 4.215652 43 H 6.831303 5.669615 6.558440 8.232409 9.326658 44 H 7.099122 8.263963 3.743660 4.595566 6.582402 45 H 7.974353 6.750596 7.385387 9.197511 11.157810 46 H 5.407372 4.835820 4.356462 5.888422 9.426305 47 H 9.672791 8.510451 8.749152 10.620536 13.244716 48 H 7.710254 7.102936 6.418330 7.943964 11.844296 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499777 4.153195 9.282428 0.000000 45 H 11.556344 9.167801 2.261194 10.224006 0.000000 46 H 8.355397 8.021564 4.768573 7.681505 4.279781 47 H 13.081437 11.122959 4.704105 11.483391 2.451529 48 H 10.377541 10.221856 6.322816 9.308947 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686492666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288163331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2270 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2252 86. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000377 -0.000003441 -0.000002094 2 9 0.000000185 -0.000003804 -0.000001344 3 9 0.000000417 -0.000000417 -0.000001647 4 8 -0.000000065 0.000001471 0.000000528 5 7 -0.000000649 -0.000001942 0.000002692 6 7 0.000000377 0.000000232 -0.000001262 7 7 -0.000001085 -0.000000206 0.000003937 8 7 -0.000001348 -0.000002412 0.000004753 9 7 -0.000000198 0.000005665 0.000001876 10 6 0.000000046 -0.000000384 -0.000000220 11 6 0.000000536 -0.000000695 -0.000002143 12 6 -0.000000403 -0.000001999 0.000001230 13 6 0.000000176 -0.000000376 -0.000000653 14 6 0.000000928 0.000001058 -0.000003446 15 6 0.000000315 -0.000001124 -0.000001742 16 6 0.000000193 -0.000002091 -0.000001179 17 6 0.000000134 0.000001306 -0.000000437 18 6 0.000000308 -0.000000544 -0.000000956 19 6 0.000000260 -0.000002152 -0.000001544 20 6 0.000000261 0.000001328 -0.000000730 21 6 -0.000001121 -0.000003213 0.000003486 22 6 0.000000270 -0.000002548 -0.000001459 23 6 0.000000332 -0.000000386 -0.000001373 24 6 0.000000130 0.000000731 -0.000000377 25 6 -0.000001321 -0.000000786 0.000005157 26 6 0.000000024 0.000000072 -0.000000361 27 6 0.000000071 0.000002682 0.000000182 28 6 -0.000000025 0.000001310 0.000000342 29 6 -0.000000054 0.000003978 0.000000665 30 6 -0.000000038 0.000003291 0.000000815 31 6 -0.000000113 0.000004597 0.000001385 32 1 0.000000616 -0.000002026 -0.000002793 33 1 -0.000000517 -0.000001706 0.000001708 34 1 -0.000000315 -0.000003466 0.000000606 35 1 0.000000830 0.000002354 -0.000002802 36 1 0.000001009 0.000001357 -0.000003694 37 1 0.000001272 0.000000757 -0.000004815 38 1 -0.000000410 0.000001502 0.000001866 39 1 0.000000113 0.000002643 0.000000033 40 1 0.000000340 -0.000003500 -0.000001968 41 1 0.000000280 0.000002661 -0.000000584 42 1 -0.000000946 -0.000004699 0.000002813 43 1 0.000000161 -0.000003500 -0.000001344 44 1 -0.000001565 0.000000326 0.000006198 45 1 0.000000132 -0.000001426 -0.000000741 46 1 0.000000138 0.000003213 0.000000030 47 1 -0.000000033 0.000000815 0.000000326 48 1 -0.000000023 0.000005495 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001974 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 0.000000031 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= -1.68D-11 DEPred=-2.87D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00180 0.00269 0.00338 0.00376 0.00581 Eigenvalues --- 0.00838 0.00946 0.01095 0.01503 0.01582 Eigenvalues --- 0.01776 0.01857 0.01930 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02204 0.02223 0.02227 Eigenvalues --- 0.02240 0.02245 0.02255 0.02282 0.02290 Eigenvalues --- 0.02296 0.02317 0.02321 0.02332 0.02422 Eigenvalues --- 0.02528 0.02614 0.02911 0.03103 0.04033 Eigenvalues --- 0.04930 0.05163 0.05575 0.05627 0.05678 Eigenvalues --- 0.05764 0.05926 0.06111 0.06383 0.06855 Eigenvalues --- 0.07855 0.08346 0.08590 0.09363 0.12975 Eigenvalues --- 0.14872 0.15231 0.15612 0.15989 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16028 0.16085 0.16271 0.16972 0.17318 Eigenvalues --- 0.17932 0.19394 0.20717 0.21776 0.22077 Eigenvalues --- 0.22312 0.23017 0.23260 0.23993 0.24152 Eigenvalues --- 0.24549 0.24873 0.24932 0.25026 0.25151 Eigenvalues --- 0.25275 0.25649 0.25945 0.26099 0.27737 Eigenvalues --- 0.28611 0.28670 0.29736 0.30644 0.32345 Eigenvalues --- 0.32903 0.33643 0.34269 0.34773 0.34976 Eigenvalues --- 0.34999 0.35118 0.35303 0.35356 0.35890 Eigenvalues --- 0.35920 0.35948 0.35991 0.36044 0.36127 Eigenvalues --- 0.36145 0.36221 0.36502 0.36571 0.36598 Eigenvalues --- 0.37267 0.41301 0.42216 0.42931 0.43195 Eigenvalues --- 0.43727 0.44283 0.45099 0.46195 0.46749 Eigenvalues --- 0.47035 0.47305 0.47785 0.48125 0.48408 Eigenvalues --- 0.49088 0.49382 0.49888 0.51361 0.52967 Eigenvalues --- 0.53790 0.54560 0.55604 0.57231 0.60774 Eigenvalues --- 0.63892 0.66381 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.84764027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69002 0.30998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 -0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 0.00000 -0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 -0.00000 0.00000 0.00000 1.93689 A16 1.94658 0.00000 -0.00000 0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 -0.00000 0.00000 2.14005 A28 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 A30 1.91300 0.00000 -0.00000 0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 -0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 -0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.600131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591610 2.605002 2 9 0 -3.552944 -0.920461 1.743594 3 9 0 -6.929924 -0.948424 -1.487233 4 8 0 -0.781897 0.294412 -1.226490 5 7 0 -2.161055 1.985834 0.795432 6 7 0 1.557124 -1.052897 0.243441 7 7 0 -1.950193 2.721886 -0.316280 8 7 0 -3.767417 3.465814 0.787340 9 7 0 8.635615 0.817397 -1.739851 10 6 0 -1.499675 -0.194221 -0.122508 11 6 0 -0.867839 -1.558421 0.270551 12 6 0 -1.360722 0.809225 1.041898 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485086 -0.938210 15 6 0 0.485779 -1.379690 0.890911 16 6 0 -3.928624 -0.755500 0.453833 17 6 0 -3.409840 -0.237386 -1.795166 18 6 0 2.648442 -0.944550 1.073024 19 6 0 -5.262025 -0.945827 0.152878 20 6 0 -4.739059 -0.419185 -2.150577 21 6 0 -3.254293 2.433113 1.428332 22 6 0 2.387834 -1.199245 2.391996 23 6 0 -5.642916 -0.770318 -1.165501 24 6 0 3.942550 -0.573192 0.491532 25 6 0 -2.938429 3.596715 -0.272037 26 6 0 5.117091 -0.566008 1.250331 27 6 0 4.007932 -0.215488 -0.858619 28 6 0 6.324077 -0.208065 0.682063 29 6 0 5.210733 0.143265 -1.437238 30 6 0 6.377869 0.149752 -0.668845 31 6 0 7.623599 0.518317 -1.260303 32 1 0 -1.528121 -1.995594 1.020878 33 1 0 -0.314389 1.100778 1.115771 34 1 0 -1.681949 0.381178 1.986601 35 1 0 -0.089569 -2.061804 -1.669585 36 1 0 -1.750882 -2.614197 -1.399433 37 1 0 -0.400402 -3.461565 -0.634114 38 1 0 -1.004131 1.236122 -1.314557 39 1 0 -2.679874 0.031764 -2.543815 40 1 0 -5.973355 -1.216770 0.917391 41 1 0 -5.075836 -0.292626 -3.168446 42 1 0 -3.625305 1.984706 2.334758 43 1 0 3.061754 -1.176698 3.230776 44 1 0 -3.056503 4.353971 -1.028586 45 1 0 5.093235 -0.849733 2.293125 46 1 0 3.098796 -0.222832 -1.441274 47 1 0 7.227962 -0.206445 1.273755 48 1 0 5.254347 0.419885 -2.480744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532006 4.239813 6.277807 0.000000 5 N 4.945818 3.359005 6.046697 2.975089 0.000000 6 N 2.557870 5.327363 8.662340 3.073590 4.833574 7 N 5.861026 4.480912 6.296032 2.843594 1.349866 8 N 7.011080 4.494422 5.887328 4.798607 2.184217 9 N 9.332587 12.795136 15.667417 9.445982 11.151726 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549691 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953193 4.167446 6.369390 2.794422 4.992098 15 C 1.745062 4.153221 7.799629 2.982114 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638747 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787852 3.381573 5.783215 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037027 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607278 11.057441 5.101444 6.625328 25 C 6.977953 4.984503 6.169848 4.057932 2.082963 26 C 4.699757 8.691286 12.360060 6.455465 7.725947 27 C 4.959937 8.027162 10.980393 4.830919 6.755598 28 C 6.070184 9.959412 13.450744 7.374952 8.764903 29 C 6.275320 9.383562 12.189743 5.998239 7.919794 30 C 6.752023 10.275517 13.378083 7.182906 8.855989 31 C 8.175698 11.662272 14.629007 8.408545 10.105400 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250917 3.868824 7.398659 2.520908 2.072708 34 H 3.180732 2.292147 6.432465 3.337899 2.055079 35 H 4.378752 4.994739 6.932771 2.495477 5.172112 36 H 4.823062 3.999348 5.441046 3.070643 5.113312 37 H 3.908742 4.695660 7.048287 3.821494 5.900650 38 H 5.136574 4.527646 6.317996 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325220 3.903606 40 H 6.927743 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646001 2.965587 5.842206 4.860510 2.124513 43 H 2.444681 6.784658 11.051938 6.066715 6.573450 44 H 7.932851 5.979219 6.582487 4.657576 3.120407 45 H 4.431689 8.663913 12.603856 6.943625 7.931472 46 H 4.881840 7.407814 10.055040 3.920899 6.127569 47 H 6.771004 10.814735 14.443660 8.405945 9.653420 48 H 7.094601 9.859509 12.301048 6.166452 8.256737 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004663 2.252489 0.000000 9 N 7.585280 10.849561 12.931976 0.000000 10 C 3.196133 2.957058 4.400720 10.313257 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552303 2.418760 3.593668 10.376172 1.543390 13 C 4.629818 3.287478 4.147084 11.734627 1.526369 14 C 2.979506 5.374466 6.881615 10.003655 2.537978 15 C 1.293751 4.920792 6.448202 8.841263 2.524754 16 C 5.497831 4.074245 4.237536 12.850928 2.558710 17 C 5.430628 3.615931 4.528894 12.091676 2.539367 18 C 1.375108 6.043208 7.790774 6.845653 4.381685 19 C 6.820591 4.963915 4.700954 14.136329 3.846561 20 C 6.765711 4.583529 4.966756 13.437996 3.828483 21 C 6.058545 2.197211 1.319333 12.410392 3.519471 22 C 2.308199 6.444261 7.888270 7.757176 4.737671 23 C 7.342040 5.152947 5.027514 14.378010 4.311168 24 C 2.445797 6.799597 8.708884 5.379374 5.489852 25 C 6.488035 1.320565 1.351530 11.993230 4.057532 26 C 3.731522 7.950537 9.767519 4.820271 6.767903 27 C 2.814648 6.664949 8.758836 4.822746 5.556621 28 C 4.861067 8.834300 10.739959 3.501492 7.865025 29 C 4.195752 7.693159 9.828288 3.503690 6.846312 30 C 5.051555 8.723348 10.772352 2.586546 7.903954 31 C 6.444538 9.869367 11.943024 1.159134 9.221519 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983595 2.711940 4.198173 9.398801 2.148316 34 H 3.948008 3.294560 3.911826 10.978563 2.193774 35 H 2.718301 5.308205 7.079379 9.188230 2.805300 36 H 4.009937 5.448552 6.768672 10.943996 2.747713 37 H 3.225476 6.382628 7.832363 10.058915 3.485065 38 H 3.771869 2.024619 4.126166 9.658205 1.926766 39 H 5.186274 3.568067 4.906327 11.371186 2.703085 40 H 7.562353 5.763747 5.177805 14.987354 4.705402 41 H 7.497676 5.195360 5.611245 13.830290 4.698548 42 H 6.360677 3.221403 2.146714 12.972865 3.912057 43 H 3.347148 7.273250 8.611670 7.729908 5.745990 44 H 7.220653 2.096426 2.142850 12.235966 4.891906 45 H 4.092255 8.317171 9.970079 5.620736 7.052052 46 H 2.429820 5.952249 8.106646 5.641594 4.783921 47 H 5.825498 9.764316 11.602605 3.480167 8.838628 48 H 4.822833 7.866989 10.067287 3.484238 7.180196 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376081 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869309 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508055 6.981464 5.285540 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145262 6.625464 8.270997 6.570162 4.715963 27 C 5.181856 5.786574 6.988445 5.292991 4.101436 28 C 7.329151 7.760187 9.367132 7.627592 5.958359 29 C 6.539213 7.055044 8.251940 6.554664 5.483143 30 C 7.503373 7.952819 9.363892 7.625707 6.284008 31 C 8.874732 9.279159 10.659615 8.923501 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157657 5.039498 3.415598 5.665196 6.461243 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750655 6.231083 5.504986 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007645 45 H 6.334622 6.780211 8.538491 6.894192 4.845173 46 H 4.521984 5.207551 6.144330 4.512485 3.688532 47 H 8.268993 8.651637 10.348435 8.608259 6.854203 48 H 6.997462 7.504647 8.500754 6.866476 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188878 6.810076 4.132191 4.811312 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707101 1.466545 9.218338 9.076056 25 C 4.522073 4.152406 7.324302 5.119994 4.785252 26 C 9.082691 9.060442 2.503789 10.443885 10.427437 27 C 8.062447 7.476693 2.472041 9.353535 8.844235 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376128 8.636394 3.748345 10.648627 9.991174 30 C 10.406906 9.859905 4.259135 11.720182 11.229662 31 C 11.747967 11.072216 5.686527 13.045310 12.430077 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116628 4.454891 3.600495 5.440115 5.705876 34 H 2.947705 4.203569 4.620006 4.235614 5.206030 35 H 4.577518 3.790577 4.033220 5.596524 4.954524 36 H 3.410559 2.925403 5.315526 4.185840 3.783054 37 H 4.577638 4.560712 4.306407 5.530251 5.511777 38 H 3.955555 2.861756 4.878234 5.004391 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337456 4.694720 7.037927 4.003433 5.209354 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391183 4.668302 8.064582 5.860720 5.183905 45 H 9.207921 9.454701 2.733980 10.574559 10.798419 46 H 7.297931 6.518267 2.654316 8.542095 7.872334 47 H 11.200140 11.071679 4.642962 12.561960 12.449132 48 H 9.711860 8.716086 4.613208 10.926812 10.034002 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855572 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213780 8.082019 0.000000 26 C 8.894183 3.025431 11.029767 1.398348 9.194415 27 C 8.061336 3.762844 9.671653 1.398261 7.945369 28 C 9.963830 4.404580 12.121821 2.416876 10.058860 29 C 9.225593 4.943088 10.895420 2.416971 8.927085 30 C 10.118816 5.206623 12.066171 2.792830 9.941449 31 C 11.367662 6.610790 13.329291 4.220242 11.045797 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771056 6.090846 4.616642 3.878311 34 H 2.644687 4.384656 5.191431 5.897545 4.125513 35 H 6.310059 4.835077 5.723784 4.810860 6.487525 36 H 5.977611 5.788435 4.313067 6.336924 6.423139 37 H 6.866266 4.695710 5.916853 5.335823 7.509461 38 H 3.744256 5.583455 5.056317 5.568234 3.225020 39 H 4.677006 7.180479 3.364922 7.309980 4.235175 40 H 4.579956 8.490243 2.155678 9.945889 5.813360 41 H 5.646063 9.351301 2.135780 9.736808 5.299497 42 H 1.077184 6.804312 4.890064 8.198339 3.140979 43 H 7.494797 1.076210 9.760311 2.939979 8.429552 44 H 3.124942 8.495845 5.741656 8.693356 1.076915 45 H 9.011446 2.729676 11.279776 2.155525 9.531976 46 H 7.459921 4.019056 8.763180 2.137852 7.239070 47 H 10.810589 5.065862 13.112110 3.397103 10.963986 48 H 9.577626 5.880652 11.040688 3.397269 9.060475 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111396 8.060215 7.485266 8.364350 33 H 5.683068 4.930845 6.780148 6.161304 6.991111 34 H 6.904071 6.389524 8.132987 7.699892 8.489147 35 H 6.154074 4.566844 7.078238 5.745391 6.907982 36 H 7.641033 6.261806 8.679116 7.487930 8.616830 37 H 6.509848 5.479127 7.585263 6.717488 7.680350 38 H 6.877187 5.237922 7.731417 6.311413 7.489397 39 H 8.691694 6.901287 9.567390 7.968603 9.250521 40 H 11.114510 10.187387 12.340976 11.509900 12.527420 41 H 11.112880 9.373157 12.032937 10.440334 11.731626 42 H 9.171239 8.561823 10.321330 9.782353 10.604347 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808532 8.415169 10.570419 9.286777 10.335001 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306422 3.327111 0.000000 34 H 9.856694 2.570083 1.773806 0.000000 35 H 8.143556 3.051623 4.220270 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521310 1.771463 37 H 8.978651 2.481899 4.887174 4.824643 1.768657 38 H 8.657709 4.021543 2.529933 3.476781 3.440754 39 H 10.394503 4.259548 4.486745 4.652162 3.443397 40 H 13.879122 4.514131 6.118355 4.702426 6.482705 41 H 12.867567 5.747766 6.554957 6.208622 5.499039 42 H 11.900110 4.686924 3.637227 2.543453 6.701525 43 H 6.622182 5.159573 4.588952 5.145645 5.893028 44 H 11.350353 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839149 5.867968 6.892910 6.635784 46 H 4.588670 5.532923 4.465452 5.913601 3.687766 47 H 2.665194 8.940581 7.656426 8.957676 8.102584 48 H 2.666931 8.006108 6.664035 8.250507 5.947621 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028819 4.587625 2.402013 0.000000 40 H 5.014953 6.205166 5.974232 4.938198 0.000000 41 H 4.424299 6.190694 4.727869 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339317 4.215651 43 H 6.831302 5.669613 6.558443 8.232410 9.326657 44 H 7.099122 8.263963 3.743660 4.595568 6.582401 45 H 7.974349 6.750588 7.385393 9.197513 11.157811 46 H 5.407380 4.835834 4.356446 5.888416 9.426300 47 H 9.672788 8.510447 8.749155 10.620537 13.244716 48 H 7.710260 7.102949 6.418316 7.943959 11.844291 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389994 7.450777 0.000000 44 H 5.499779 4.153195 9.282430 0.000000 45 H 11.556345 9.167809 2.261196 10.224017 0.000000 46 H 8.355394 8.021545 4.768572 7.681480 4.279781 47 H 13.081438 11.122962 4.704106 11.483396 2.451529 48 H 10.377537 10.221837 6.322815 9.308921 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687942616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289613274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 424. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000376 -0.000003454 -0.000002078 2 9 0.000000184 -0.000003800 -0.000001384 3 9 0.000000411 -0.000000416 -0.000001655 4 8 -0.000000078 0.000001466 0.000000528 5 7 -0.000000759 -0.000001942 0.000002805 6 7 0.000000319 0.000000217 -0.000001251 7 7 -0.000001040 -0.000000260 0.000003944 8 7 -0.000001364 -0.000002478 0.000004818 9 7 -0.000000181 0.000005659 0.000001873 10 6 0.000000049 -0.000000380 -0.000000229 11 6 0.000000520 -0.000000704 -0.000002120 12 6 -0.000000412 -0.000001990 0.000001219 13 6 0.000000145 -0.000000392 -0.000000613 14 6 0.000000932 0.000001054 -0.000003445 15 6 0.000000378 -0.000001104 -0.000001786 16 6 0.000000209 -0.000002088 -0.000001186 17 6 0.000000156 0.000001316 -0.000000414 18 6 0.000000259 -0.000000566 -0.000000993 19 6 0.000000289 -0.000002152 -0.000001546 20 6 0.000000258 0.000001336 -0.000000751 21 6 -0.000001045 -0.000003221 0.000003419 22 6 0.000000240 -0.000002539 -0.000001407 23 6 0.000000320 -0.000000404 -0.000001328 24 6 0.000000132 0.000000740 -0.000000410 25 6 -0.000001345 -0.000000699 0.000005123 26 6 0.000000128 0.000000107 -0.000000331 27 6 0.000000131 0.000002700 0.000000090 28 6 0.000000009 0.000001380 0.000000155 29 6 0.000000110 0.000003958 0.000000759 30 6 0.000000007 0.000003302 0.000000776 31 6 -0.000000378 0.000004528 0.000001507 32 1 0.000000626 -0.000002020 -0.000002801 33 1 -0.000000517 -0.000001710 0.000001707 34 1 -0.000000313 -0.000003461 0.000000596 35 1 0.000000828 0.000002353 -0.000002799 36 1 0.000001009 0.000001356 -0.000003696 37 1 0.000001271 0.000000758 -0.000004818 38 1 -0.000000402 0.000001508 0.000001857 39 1 0.000000116 0.000002653 0.000000025 40 1 0.000000346 -0.000003504 -0.000001977 41 1 0.000000277 0.000002667 -0.000000593 42 1 -0.000000929 -0.000004676 0.000002767 43 1 0.000000178 -0.000003495 -0.000001323 44 1 -0.000001567 0.000000337 0.000006189 45 1 0.000000114 -0.000001405 -0.000000711 46 1 0.000000128 0.000003186 0.000000036 47 1 -0.000000085 0.000000832 0.000000328 48 1 -0.000000041 0.000005451 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000022 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 DE= -3.64D-12 DEPred=-4.60D-12 R= 7.91D-01 Trust test= 7.91D-01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00161 0.00287 0.00314 0.00370 0.00590 Eigenvalues --- 0.00835 0.00952 0.01087 0.01505 0.01588 Eigenvalues --- 0.01793 0.01855 0.01930 0.02108 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02224 0.02227 Eigenvalues --- 0.02240 0.02246 0.02255 0.02281 0.02291 Eigenvalues --- 0.02298 0.02317 0.02322 0.02332 0.02422 Eigenvalues --- 0.02529 0.02638 0.02906 0.03134 0.04043 Eigenvalues --- 0.04928 0.05149 0.05574 0.05621 0.05679 Eigenvalues --- 0.05767 0.05905 0.06108 0.06376 0.06839 Eigenvalues --- 0.07878 0.08351 0.08606 0.09362 0.13007 Eigenvalues --- 0.14996 0.15345 0.15632 0.15990 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16013 Eigenvalues --- 0.16027 0.16083 0.16265 0.16960 0.17343 Eigenvalues --- 0.18038 0.19347 0.20521 0.22066 0.22102 Eigenvalues --- 0.22355 0.23032 0.23298 0.24015 0.24141 Eigenvalues --- 0.24550 0.24886 0.24947 0.25023 0.25158 Eigenvalues --- 0.25249 0.25650 0.25970 0.26115 0.27757 Eigenvalues --- 0.28547 0.28714 0.29690 0.30608 0.32339 Eigenvalues --- 0.32798 0.33632 0.34260 0.34817 0.34976 Eigenvalues --- 0.35004 0.35131 0.35298 0.35364 0.35894 Eigenvalues --- 0.35920 0.35948 0.35992 0.36045 0.36135 Eigenvalues --- 0.36149 0.36217 0.36475 0.36554 0.36602 Eigenvalues --- 0.37289 0.41450 0.42258 0.42928 0.43462 Eigenvalues --- 0.43769 0.44268 0.45095 0.46205 0.46918 Eigenvalues --- 0.47065 0.47303 0.47864 0.48127 0.48424 Eigenvalues --- 0.49047 0.49393 0.49855 0.51410 0.52996 Eigenvalues --- 0.53756 0.54504 0.55869 0.57291 0.60676 Eigenvalues --- 0.63891 0.66385 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.23788227D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60581354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 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-2.91705 D47 1.26301 0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03353 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00000 -0.00000 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06615 -0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85418 -0.00000 0.00000 -0.00001 -0.00001 1.85417 D64 -1.27730 -0.00000 0.00000 -0.00001 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-3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000024 0.000004 NO Predicted change in Energy=-4.223151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591596 2.605001 2 9 0 -3.552946 -0.920479 1.743587 3 9 0 -6.929920 -0.948427 -1.487246 4 8 0 -0.781897 0.294426 -1.226482 5 7 0 -2.161067 1.985833 0.795446 6 7 0 1.557128 -1.052893 0.243438 7 7 0 -1.950203 2.721892 -0.316260 8 7 0 -3.767433 3.465807 0.787357 9 7 0 8.635627 0.817363 -1.739859 10 6 0 -1.499676 -0.194216 -0.122504 11 6 0 -0.867836 -1.558415 0.270548 12 6 0 -1.360731 0.809224 1.041908 13 6 0 -2.968094 -0.399477 -0.485020 14 6 0 -0.773104 -2.485075 -0.938217 15 6 0 0.485782 -1.379683 0.890908 16 6 0 -3.928624 -0.755509 0.453827 17 6 0 -3.409839 -0.237373 -1.795167 18 6 0 2.648445 -0.944543 1.073022 19 6 0 -5.262024 -0.945838 0.152868 20 6 0 -4.739056 -0.419174 -2.150582 21 6 0 -3.254309 2.433103 1.428344 22 6 0 2.387834 -1.199232 2.391994 23 6 0 -5.642914 -0.770319 -1.165510 24 6 0 3.942554 -0.573192 0.491528 25 6 0 -2.938441 3.596718 -0.272015 26 6 0 5.117089 -0.565971 1.250338 27 6 0 4.007944 -0.215530 -0.858633 28 6 0 6.324076 -0.208037 0.682068 29 6 0 5.210748 0.143213 -1.437254 30 6 0 6.377877 0.149735 -0.668852 31 6 0 7.623609 0.518291 -1.260311 32 1 0 -1.528117 -1.995593 1.020873 33 1 0 -0.314400 1.100780 1.115787 34 1 0 -1.681960 0.381170 1.986606 35 1 0 -0.089566 -2.061788 -1.669590 36 1 0 -1.750877 -2.614187 -1.399440 37 1 0 -0.400394 -3.461554 -0.634126 38 1 0 -1.004134 1.236137 -1.314544 39 1 0 -2.679872 0.031786 -2.543812 40 1 0 -5.973354 -1.216791 0.917378 41 1 0 -5.075832 -0.292607 -3.168450 42 1 0 -3.625323 1.984690 2.334766 43 1 0 3.061754 -1.176683 3.230774 44 1 0 -3.056515 4.353978 -1.028559 45 1 0 5.093226 -0.849660 2.293141 46 1 0 3.098814 -0.222900 -1.441296 47 1 0 7.227956 -0.206388 1.273768 48 1 0 5.254368 0.419799 -2.480769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.531998 4.239813 6.277808 0.000000 5 N 4.945807 3.359010 6.046695 2.975089 0.000000 6 N 2.557870 5.327366 8.662341 3.073592 4.833585 7 N 5.861014 4.480918 6.296033 2.843595 1.349866 8 N 7.011071 4.494429 5.887326 4.798607 2.184217 9 N 9.332587 12.795148 15.667421 9.445992 11.151757 10 C 3.792988 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341198 2.383591 3.809154 12 C 3.549681 2.879242 6.364105 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953197 4.167440 6.369388 2.794423 4.992098 15 C 1.745063 4.153221 7.799630 2.982112 4.282711 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194916 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237586 9.914638 4.311613 5.638754 19 C 6.511298 2.334947 2.339200 4.848959 4.315499 20 C 7.345606 4.101551 2.349470 4.125808 4.594471 21 C 5.787843 3.381579 5.783211 4.211278 1.340071 22 C 1.711849 5.982558 10.096136 5.037021 5.778071 23 C 7.454660 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607285 11.057443 5.101447 6.625342 25 C 6.977941 4.984510 6.169849 4.057933 2.082963 26 C 4.699757 8.691287 12.360059 6.455459 7.725942 27 C 4.959938 8.027177 10.980399 4.830936 6.755641 28 C 6.070183 9.959416 13.450744 7.374950 8.764906 29 C 6.275321 9.383577 12.189749 5.998257 7.919839 30 C 6.752024 10.275527 13.378086 7.182914 8.856014 31 C 8.175698 11.662283 14.629011 8.408555 10.105429 32 H 2.792026 2.403772 6.047040 3.294182 4.037721 33 H 3.250902 3.868825 7.398658 2.520909 2.072708 34 H 3.180726 2.292147 6.432462 3.337900 2.055079 35 H 4.378755 4.994733 6.932767 2.495478 5.172113 36 H 4.823065 3.999339 5.441043 3.070646 5.113312 37 H 3.908750 4.695654 7.048285 3.821495 5.900650 38 H 5.136563 4.527648 6.317997 0.971577 2.520436 39 H 6.388158 4.477819 4.487767 2.325221 3.903601 40 H 6.927744 2.574645 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422141 42 H 5.645995 2.965593 5.842201 4.860510 2.124513 43 H 2.444681 6.784660 11.051939 6.066708 6.573446 44 H 7.932838 5.979226 6.582489 4.657577 3.120407 45 H 4.431689 8.663908 12.603853 6.943612 7.931448 46 H 4.881842 7.407834 10.055049 3.920930 6.127632 47 H 6.771003 10.814735 14.443658 8.405939 9.653413 48 H 7.094602 9.859529 12.301057 6.166478 8.256798 6 7 8 9 10 6 N 0.000000 7 N 5.183014 0.000000 8 N 7.004674 2.252489 0.000000 9 N 7.585280 10.849593 12.932014 0.000000 10 C 3.196137 2.957059 4.400720 10.313268 0.000000 11 C 2.477244 4.453863 5.823879 10.000094 1.553948 12 C 3.552314 2.418760 3.593668 10.376197 1.543390 13 C 4.629821 3.287480 4.147084 11.734635 1.526369 14 C 2.979502 5.374467 6.881614 10.003647 2.537978 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497834 4.074249 4.237539 12.850938 2.558710 17 C 5.430630 3.615930 4.528890 12.091682 2.539367 18 C 1.375108 6.043212 7.790782 6.845653 4.381687 19 C 6.820594 4.963918 4.700956 14.136336 3.846561 20 C 6.765712 4.583528 4.966750 13.438001 3.828483 21 C 6.058556 2.197211 1.319333 12.410428 3.519471 22 C 2.308199 6.444255 7.888268 7.757176 4.737668 23 C 7.342042 5.152948 5.027512 14.378016 4.311168 24 C 2.445797 6.799609 8.708900 5.379374 5.489857 25 C 6.488044 1.320565 1.351530 11.993266 4.057533 26 C 3.731523 7.950528 9.767514 4.820270 6.767901 27 C 2.814648 6.664994 8.758883 4.822745 5.556638 28 C 4.861068 8.834299 10.739962 3.501491 7.865026 29 C 4.195752 7.693207 9.828340 3.503690 6.846329 30 C 5.051555 8.723373 10.772381 2.586546 7.903964 31 C 6.444538 9.869396 11.943058 1.159134 9.221529 32 H 3.318406 4.921458 5.907280 10.901195 2.133795 33 H 2.983608 2.711940 4.198174 9.398831 2.148316 34 H 3.948020 3.294560 3.911826 10.978589 2.193774 35 H 2.718298 5.308207 7.079378 9.188223 2.805300 36 H 4.009935 5.448554 6.768670 10.943989 2.747713 37 H 3.225470 6.382629 7.832362 10.058900 3.485065 38 H 3.771873 2.024620 4.126165 9.658222 1.926766 39 H 5.186276 3.568063 4.906320 11.371191 2.703085 40 H 7.562355 5.763751 5.177810 14.987362 4.705402 41 H 7.497677 5.195357 5.611237 13.830293 4.698548 42 H 6.360689 3.221403 2.146714 12.972900 3.912057 43 H 3.347148 7.273242 8.611667 7.729908 5.745987 44 H 7.220660 2.096426 2.142850 12.236003 4.891907 45 H 4.092258 8.317142 9.970051 5.620735 7.052043 46 H 2.429818 5.952318 8.106714 5.641594 4.783947 47 H 5.825499 9.764303 11.602594 3.480166 8.838625 48 H 4.822832 7.867056 10.067358 3.484238 7.180219 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888266 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858302 4.479689 17 C 3.531871 3.652835 1.392085 3.569160 4.867826 18 C 3.658556 4.376089 5.854067 4.257384 2.213509 19 C 4.438242 4.369293 2.442852 4.869304 5.811213 20 C 4.705963 4.807706 2.431211 4.633201 6.121452 21 C 4.792491 2.524273 3.430217 5.995454 5.367910 22 C 3.902427 4.461879 6.132112 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167891 6.493157 24 C 4.915216 5.508069 6.981467 5.285537 3.572004 25 C 5.581861 3.462035 4.001977 6.490047 6.151606 26 C 6.145263 6.625462 8.270996 6.570168 4.715965 27 C 5.181856 5.786610 6.988458 5.292976 4.101436 28 C 7.329153 7.760191 9.367133 7.627595 5.958360 29 C 6.539213 7.055079 8.251952 6.554649 5.483143 30 C 7.503373 7.952841 9.363899 7.625701 6.284008 31 C 8.874733 9.279182 10.659623 8.923494 7.692765 32 H 1.090909 2.809886 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893525 4.194756 3.000044 35 H 2.150169 4.148589 3.528797 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747321 3.731806 39 H 3.705785 3.898966 2.123131 3.542357 4.879643 40 H 5.157655 5.039498 3.415598 5.665190 6.461244 41 H 5.579983 5.722160 3.413909 5.319241 6.970772 42 H 4.941491 2.860347 3.750653 6.231082 5.504990 43 H 4.934606 5.319148 7.125324 5.813649 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007645 45 H 6.334625 6.780194 8.538485 6.894207 4.845175 46 H 4.521983 5.207603 6.144349 4.512458 3.688531 47 H 8.268995 8.651634 10.348433 8.608267 6.854204 48 H 6.997461 7.504694 8.500771 6.866453 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740133 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188873 6.810084 4.132191 4.811306 22 C 6.622011 7.215990 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873380 7.707103 1.466546 9.218342 9.076058 25 C 4.522078 4.152404 7.324306 5.119998 4.785249 26 C 9.082691 9.060440 2.503789 10.443885 10.427435 27 C 8.062460 7.476703 2.472042 9.353545 8.844242 28 C 10.269844 10.044235 3.769026 11.621624 11.421969 29 C 9.376141 8.636403 3.748345 10.648637 9.991182 30 C 10.406913 9.859910 4.259135 11.720188 11.229665 31 C 11.747976 11.072221 5.686526 13.045317 12.430081 32 H 2.760758 3.816058 4.307098 3.974605 4.780518 33 H 4.116628 4.454891 3.600503 5.440115 5.705875 34 H 2.947703 4.203566 4.620017 4.235612 5.206026 35 H 4.577514 3.790576 4.033220 5.596519 4.954522 36 H 3.410552 2.925406 5.315525 4.185833 3.783056 37 H 4.577634 4.560715 4.306405 5.530247 5.511779 38 H 3.955557 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337457 4.694715 7.037938 4.003432 5.209348 43 H 7.533539 8.247660 2.209210 8.877617 9.507126 44 H 5.391188 4.668300 8.064585 5.860725 5.183904 45 H 9.207916 9.454695 2.733980 10.574555 10.798415 46 H 7.297949 6.518282 2.654316 8.542109 7.872345 47 H 11.200139 11.071676 4.642962 12.561959 12.449129 48 H 9.711877 8.716100 4.613208 10.926825 10.034013 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855589 2.533940 9.729637 0.000000 25 C 2.084465 7.646390 5.213781 8.082032 0.000000 26 C 8.894180 3.025430 11.029766 1.398348 9.194406 27 C 8.061380 3.762845 9.671661 1.398261 7.945415 28 C 9.963836 4.404579 12.121822 2.416876 10.058860 29 C 9.225640 4.943090 10.895428 2.416971 8.927136 30 C 10.118844 5.206623 12.066175 2.792830 9.941476 31 C 11.367694 6.610791 13.329296 4.220242 11.045829 32 H 4.770652 4.224789 4.818000 5.677295 5.910543 33 H 3.242814 3.771051 6.090845 4.616659 3.878311 34 H 2.644687 4.384659 5.191428 5.897561 4.125513 35 H 6.310059 4.835079 5.723780 4.810857 6.487526 36 H 5.977608 5.788437 4.313064 6.336922 6.423140 37 H 6.866265 4.695714 5.916851 5.335817 7.509461 38 H 3.744256 5.583447 5.056319 5.568239 3.225020 39 H 4.677000 7.180476 3.364922 7.309981 4.235169 40 H 4.579958 8.490246 2.155678 9.945894 5.813365 41 H 5.646056 9.351300 2.135780 9.736809 5.299492 42 H 1.077184 6.804315 4.890059 8.198357 3.140979 43 H 7.494796 1.076210 9.760312 2.939980 8.429545 44 H 3.124942 8.495838 5.741658 8.693367 1.076915 45 H 9.011423 2.729673 11.279772 2.155525 9.531945 46 H 7.459985 4.019058 8.763192 2.137852 7.239141 47 H 10.810582 5.065860 13.112108 3.397103 10.963972 48 H 9.577690 5.880654 11.040699 3.397269 9.060548 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448242 1.427412 32 H 6.801120 6.111394 8.060216 7.485264 8.364349 33 H 5.683065 4.930889 6.780153 6.161348 6.991136 34 H 6.904074 6.389558 8.132995 7.699926 8.489169 35 H 6.154080 4.566827 7.078242 5.745375 6.907976 36 H 7.641038 6.261793 8.679119 7.487917 8.616825 37 H 6.509856 5.479099 7.585265 6.717461 7.680337 38 H 6.877178 5.237949 7.731414 6.311441 7.489410 39 H 8.691691 6.901296 9.567388 7.968612 9.250525 40 H 11.114511 10.187397 12.340979 11.509910 12.527427 41 H 11.112877 9.373163 12.032936 10.440340 11.731628 42 H 9.171239 8.561866 10.321338 9.782399 10.604376 43 H 2.918818 4.306083 4.251697 5.305732 5.288019 44 H 9.808520 8.415216 10.570417 9.286830 10.335027 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306450 3.327108 0.000000 34 H 9.856718 2.570080 1.773806 0.000000 35 H 8.143549 3.051623 4.220274 4.676701 0.000000 36 H 9.884977 2.508026 4.710712 4.521307 1.771463 37 H 8.978636 2.481899 4.887176 4.824643 1.768657 38 H 8.657724 4.021543 2.529933 3.476781 3.440755 39 H 10.394508 4.259553 4.486745 4.652160 3.443399 40 H 13.879130 4.514131 6.118355 4.702424 6.482699 41 H 12.867569 5.747771 6.554956 6.208618 5.499038 42 H 11.900142 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159573 4.588945 5.145647 5.893030 44 H 11.350385 6.844942 4.764527 5.173377 7.097588 45 H 4.571778 6.839152 5.867946 6.892898 6.635799 46 H 4.588669 5.532921 4.465516 5.913647 3.687736 47 H 2.665194 8.940582 7.656420 8.957676 8.102592 48 H 2.666931 8.006105 6.664092 8.250550 5.947598 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028827 4.587630 2.402012 0.000000 40 H 5.014944 6.205160 5.974234 4.938198 0.000000 41 H 4.424303 6.190698 4.727869 2.497203 4.284116 42 H 6.213494 6.991142 4.555045 5.339311 4.215652 43 H 6.831304 5.669617 6.558434 8.232407 9.326660 44 H 7.099124 8.263964 3.743660 4.595563 6.582408 45 H 7.974362 6.750611 7.385372 9.197506 11.157809 46 H 5.407357 4.835790 4.356494 5.888432 9.426314 47 H 9.672796 8.510458 8.749145 10.620532 13.244716 48 H 7.710240 7.102910 6.418359 7.943972 11.844305 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389993 7.450779 0.000000 44 H 5.499775 4.153195 9.282421 0.000000 45 H 11.556341 9.167790 2.261189 10.223982 0.000000 46 H 8.355403 8.021604 4.768576 7.681552 4.279781 47 H 13.081434 11.122959 4.704103 11.483379 2.451528 48 H 10.377546 10.221897 6.322819 9.308998 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683014822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3284685506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2280 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000372 -0.000003452 -0.000002050 2 9 0.000000160 -0.000003796 -0.000001384 3 9 0.000000412 -0.000000418 -0.000001654 4 8 -0.000000083 0.000001494 0.000000550 5 7 -0.000000922 -0.000001876 0.000002833 6 7 0.000000342 0.000000205 -0.000001269 7 7 -0.000000883 -0.000000308 0.000003896 8 7 -0.000001349 -0.000002528 0.000004984 9 7 -0.000000266 0.000005646 0.000001891 10 6 0.000000014 -0.000000392 -0.000000185 11 6 0.000000514 -0.000000736 -0.000002185 12 6 -0.000000415 -0.000001960 0.000001211 13 6 0.000000146 -0.000000379 -0.000000617 14 6 0.000000933 0.000001078 -0.000003430 15 6 0.000000467 -0.000001082 -0.000001765 16 6 0.000000191 -0.000002094 -0.000001196 17 6 0.000000181 0.000001306 -0.000000393 18 6 0.000000167 -0.000000550 -0.000001061 19 6 0.000000299 -0.000002144 -0.000001551 20 6 0.000000246 0.000001332 -0.000000752 21 6 -0.000001009 -0.000003209 0.000003425 22 6 0.000000234 -0.000002567 -0.000001370 23 6 0.000000318 -0.000000404 -0.000001304 24 6 0.000000148 0.000000745 -0.000000430 25 6 -0.000001385 -0.000000760 0.000005060 26 6 0.000000070 0.000000073 -0.000000299 27 6 0.000000068 0.000002689 0.000000133 28 6 -0.000000003 0.000001323 0.000000284 29 6 -0.000000028 0.000003977 0.000000705 30 6 -0.000000071 0.000003290 0.000000777 31 6 -0.000000010 0.000004624 0.000001381 32 1 0.000000606 -0.000002028 -0.000002792 33 1 -0.000000524 -0.000001700 0.000001692 34 1 -0.000000287 -0.000003453 0.000000584 35 1 0.000000829 0.000002358 -0.000002796 36 1 0.000001008 0.000001357 -0.000003693 37 1 0.000001279 0.000000759 -0.000004818 38 1 -0.000000401 0.000001495 0.000001858 39 1 0.000000125 0.000002643 0.000000015 40 1 0.000000349 -0.000003496 -0.000001985 41 1 0.000000279 0.000002662 -0.000000595 42 1 -0.000000911 -0.000004663 0.000002697 43 1 0.000000177 -0.000003497 -0.000001328 44 1 -0.000001570 0.000000364 0.000006161 45 1 0.000000115 -0.000001431 -0.000000731 46 1 0.000000126 0.000003204 0.000000056 47 1 -0.000000030 0.000000818 0.000000333 48 1 -0.000000026 0.000005482 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000031 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= -8.19D-12 DEPred=-4.22D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00184 0.00270 0.00329 0.00379 0.00585 Eigenvalues --- 0.00838 0.00949 0.01095 0.01503 0.01589 Eigenvalues --- 0.01777 0.01856 0.01930 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02207 0.02223 0.02227 Eigenvalues --- 0.02240 0.02245 0.02255 0.02281 0.02290 Eigenvalues --- 0.02298 0.02317 0.02322 0.02332 0.02422 Eigenvalues --- 0.02529 0.02620 0.02919 0.03142 0.04041 Eigenvalues --- 0.04934 0.05159 0.05572 0.05627 0.05680 Eigenvalues --- 0.05766 0.05910 0.06115 0.06380 0.06848 Eigenvalues --- 0.07894 0.08353 0.08592 0.09368 0.12989 Eigenvalues --- 0.14927 0.15326 0.15616 0.15990 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16027 0.16086 0.16271 0.16972 0.17335 Eigenvalues --- 0.18031 0.19445 0.20578 0.22010 0.22082 Eigenvalues --- 0.22338 0.23034 0.23279 0.24017 0.24152 Eigenvalues --- 0.24551 0.24880 0.24940 0.25019 0.25161 Eigenvalues --- 0.25264 0.25661 0.25958 0.26127 0.27756 Eigenvalues --- 0.28570 0.28672 0.29711 0.30596 0.32348 Eigenvalues --- 0.32837 0.33618 0.34272 0.34798 0.34976 Eigenvalues --- 0.35002 0.35124 0.35303 0.35365 0.35894 Eigenvalues --- 0.35917 0.35950 0.35990 0.36045 0.36141 Eigenvalues --- 0.36151 0.36219 0.36480 0.36556 0.36612 Eigenvalues --- 0.37291 0.41425 0.42241 0.42928 0.43436 Eigenvalues --- 0.43769 0.44170 0.45099 0.46199 0.46816 Eigenvalues --- 0.47045 0.47295 0.47829 0.48126 0.48411 Eigenvalues --- 0.49048 0.49392 0.49841 0.51417 0.53042 Eigenvalues --- 0.53781 0.54553 0.55728 0.57281 0.60761 Eigenvalues --- 0.63886 0.66375 1.29108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.79682875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83601944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 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2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 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1.05723 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12677 0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 0.00000 0.00000 -0.00000 -0.00000 1.96303 D14 -2.24692 -0.00000 0.00000 -0.00001 -0.00001 -2.24693 D15 -0.17737 0.00000 0.00000 -0.00001 -0.00001 -0.17738 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00000 0.00000 -3.01437 D19 0.13161 0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D23 -3.13643 0.00000 0.00000 0.00000 0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D30 -0.90736 0.00000 0.00000 0.00001 0.00001 -0.90735 D31 1.24258 -0.00000 0.00000 0.00001 0.00001 1.24258 D32 -2.99009 0.00000 0.00000 0.00001 0.00001 -2.99008 D33 -2.96870 0.00000 0.00000 0.00001 0.00001 -2.96869 D34 -0.81876 0.00000 0.00000 0.00001 0.00001 -0.81876 D35 1.23176 0.00000 0.00000 0.00001 0.00001 1.23177 D36 1.18739 -0.00000 0.00000 0.00001 0.00001 1.18740 D37 -2.94586 -0.00000 0.00000 0.00000 0.00000 -2.94586 D38 -0.89534 0.00000 0.00000 0.00001 0.00001 -0.89533 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89685 0.00000 0.00000 0.00000 0.00000 -2.89685 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94914 D43 1.25175 0.00000 0.00000 0.00000 0.00000 1.25176 D44 -0.85137 -0.00000 0.00000 0.00000 0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 0.00000 0.00000 -0.83476 D46 -2.91705 0.00000 0.00000 0.00000 0.00000 -2.91705 D47 1.26301 0.00000 0.00000 0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D49 0.11021 0.00000 0.00000 0.00001 0.00001 0.11021 D50 1.19110 0.00000 0.00000 0.00000 0.00000 1.19110 D51 -1.94835 0.00000 0.00000 0.00001 0.00001 -1.94835 D52 -0.92965 -0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06615 0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 -0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05300 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85417 0.00000 0.00000 0.00001 0.00001 1.85418 D64 -1.27731 0.00000 0.00000 0.00001 0.00001 -1.27730 D65 -2.27060 0.00000 0.00000 0.00001 0.00001 -2.27059 D66 0.88110 0.00000 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-0.00651 D85 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D86 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13595 D87 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03553 0.00000 0.00000 0.00004 0.00004 -3.03548 D90 0.10631 0.00000 0.00000 0.00004 0.00004 0.10635 D91 0.11186 0.00000 0.00000 0.00004 0.00004 0.11191 D92 -3.02949 0.00000 0.00000 0.00005 0.00005 -3.02944 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00001 0.00001 0.01255 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.085389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591618 2.605003 2 9 0 -3.552942 -0.920453 1.743598 3 9 0 -6.929926 -0.948423 -1.487226 4 8 0 -0.781897 0.294405 -1.226493 5 7 0 -2.161049 1.985836 0.795425 6 7 0 1.557123 -1.052899 0.243443 7 7 0 -1.950186 2.721884 -0.316288 8 7 0 -3.767410 3.465815 0.787328 9 7 0 8.635609 0.817413 -1.739847 10 6 0 -1.499674 -0.194224 -0.122509 11 6 0 -0.867840 -1.558424 0.270552 12 6 0 -1.360717 0.809225 1.041894 13 6 0 -2.968094 -0.399480 -0.485018 14 6 0 -0.773110 -2.485091 -0.938208 15 6 0 0.485778 -1.379694 0.890913 16 6 0 -3.928624 -0.755496 0.453836 17 6 0 -3.409842 -0.237391 -1.795165 18 6 0 2.648441 -0.944553 1.073026 19 6 0 -5.262026 -0.945821 0.152884 20 6 0 -4.739060 -0.419189 -2.150574 21 6 0 -3.254288 2.433115 1.428323 22 6 0 2.387833 -1.199253 2.391997 23 6 0 -5.642918 -0.770317 -1.165496 24 6 0 3.942548 -0.573193 0.491533 25 6 0 -2.938421 3.596713 -0.272048 26 6 0 5.117092 -0.566024 1.250329 27 6 0 4.007926 -0.215469 -0.858612 28 6 0 6.324077 -0.208077 0.682061 29 6 0 5.210726 0.143288 -1.437230 30 6 0 6.377865 0.149760 -0.668842 31 6 0 7.623594 0.518330 -1.260300 32 1 0 -1.528123 -1.995594 1.020879 33 1 0 -0.314384 1.100777 1.115763 34 1 0 -1.681942 0.381182 1.986599 35 1 0 -0.089571 -2.061810 -1.669582 36 1 0 -1.750884 -2.614201 -1.399430 37 1 0 -0.400405 -3.461570 -0.634111 38 1 0 -1.004128 1.236116 -1.314562 39 1 0 -2.679875 0.031754 -2.543816 40 1 0 -5.973355 -1.216761 0.917398 41 1 0 -5.075838 -0.292633 -3.168443 42 1 0 -3.625301 1.984710 2.334749 43 1 0 3.061753 -1.176706 3.230776 44 1 0 -3.056494 4.353968 -1.028599 45 1 0 5.093239 -0.849766 2.293118 46 1 0 3.098788 -0.222801 -1.441264 47 1 0 7.227964 -0.206469 1.273749 48 1 0 5.254337 0.419924 -2.480732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532010 4.239813 6.277807 0.000000 5 N 4.945823 3.359004 6.046698 2.975089 0.000000 6 N 2.557870 5.327361 8.662339 3.073590 4.833569 7 N 5.861031 4.480912 6.296035 2.843594 1.349866 8 N 7.011086 4.494418 5.887325 4.798605 2.184217 9 N 9.332587 12.795130 15.667414 9.445977 11.151710 10 C 3.792996 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549696 2.879240 6.364107 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953191 4.167450 6.369391 2.794420 4.992098 15 C 1.745063 4.153220 7.799628 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279619 17 C 6.194918 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237580 9.914636 4.311615 5.638744 19 C 6.511297 2.334948 2.339200 4.848958 4.315499 20 C 7.345606 4.101550 2.349470 4.125807 4.594475 21 C 5.787857 3.381569 5.783212 4.211276 1.340071 22 C 1.711849 5.982555 10.096133 5.037030 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607275 11.057440 5.101443 6.625321 25 C 6.977958 4.984501 6.169848 4.057931 2.082963 26 C 4.699758 8.691285 12.360060 6.455467 7.725948 27 C 4.959937 8.027155 10.980390 4.830912 6.755578 28 C 6.070184 9.959410 13.450744 7.374953 8.764900 29 C 6.275320 9.383554 12.189740 5.998231 7.919773 30 C 6.752023 10.275512 13.378081 7.182902 8.855976 31 C 8.175698 11.662266 14.629005 8.408541 10.105385 32 H 2.792025 2.403777 6.047035 3.294182 4.037723 33 H 3.250925 3.868825 7.398660 2.520906 2.072707 34 H 3.180735 2.292149 6.432468 3.337899 2.055079 35 H 4.378750 4.994741 6.932773 2.495475 5.172110 36 H 4.823060 3.999353 5.441048 3.070641 5.113313 37 H 3.908739 4.695665 7.048288 3.821492 5.900650 38 H 5.136577 4.527646 6.317998 0.971577 2.520434 39 H 6.388161 4.477819 4.487767 2.325220 3.903607 40 H 6.927741 2.574645 2.601779 5.816453 4.980479 41 H 8.293885 5.180879 2.587313 4.749075 5.422146 42 H 5.646005 2.965580 5.842201 4.860507 2.124512 43 H 2.444681 6.784657 11.051937 6.066718 6.573452 44 H 7.932856 5.979218 6.582488 4.657575 3.120406 45 H 4.431690 8.663914 12.603857 6.943631 7.931482 46 H 4.881839 7.407805 10.055035 3.920885 6.127539 47 H 6.771005 10.814734 14.443660 8.405948 9.653422 48 H 7.094600 9.859500 12.301044 6.166440 8.256708 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004658 2.252489 0.000000 9 N 7.585280 10.849543 12.931958 0.000000 10 C 3.196130 2.957059 4.400718 10.313251 0.000000 11 C 2.477244 4.453863 5.823877 10.000092 1.553948 12 C 3.552298 2.418759 3.593668 10.376159 1.543390 13 C 4.629816 3.287480 4.147081 11.734622 1.526369 14 C 2.979507 5.374466 6.881613 10.003657 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497830 4.074246 4.237532 12.850923 2.558710 17 C 5.430627 3.615934 4.528892 12.091673 2.539366 18 C 1.375108 6.043205 7.790771 6.845653 4.381684 19 C 6.820590 4.963917 4.700950 14.136325 3.846561 20 C 6.765710 4.583532 4.966753 13.437993 3.828483 21 C 6.058540 2.197211 1.319333 12.410376 3.519469 22 C 2.308199 6.444263 7.888272 7.757176 4.737672 23 C 7.342039 5.152950 5.027511 14.378007 4.311168 24 C 2.445796 6.799590 8.708877 5.379374 5.489849 25 C 6.488030 1.320565 1.351530 11.993211 4.057531 26 C 3.731521 7.950538 9.767522 4.820271 6.767903 27 C 2.814649 6.664927 8.758814 4.822745 5.556613 28 C 4.861066 8.834297 10.739957 3.501492 7.865024 29 C 4.195753 7.693135 9.828264 3.503690 6.846304 30 C 5.051555 8.723333 10.772338 2.586546 7.903950 31 C 6.444538 9.869350 11.943007 1.159134 9.221514 32 H 3.318407 4.921459 5.907279 10.901196 2.133795 33 H 2.983588 2.711938 4.198174 9.398786 2.148315 34 H 3.948002 3.294560 3.911827 10.978549 2.193775 35 H 2.718302 5.308203 7.079375 9.188233 2.805300 36 H 4.009938 5.448553 6.768670 10.943998 2.747713 37 H 3.225478 6.382628 7.832361 10.058921 3.485065 38 H 3.771866 2.024619 4.126164 9.658194 1.926766 39 H 5.186274 3.568070 4.906325 11.371183 2.703085 40 H 7.562351 5.763748 5.177802 14.987349 4.705402 41 H 7.497675 5.195364 5.611243 13.830288 4.698547 42 H 6.360672 3.221403 2.146714 12.972849 3.912053 43 H 3.347148 7.273253 8.611673 7.729908 5.745991 44 H 7.220648 2.096426 2.142850 12.235946 4.891905 45 H 4.092254 8.317182 9.970092 5.620737 7.052055 46 H 2.429821 5.952216 8.106614 5.641594 4.783909 47 H 5.825497 9.764318 11.602609 3.480167 8.838629 48 H 4.822834 7.866955 10.067253 3.484238 7.180185 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858309 4.479688 17 C 3.531868 3.652837 1.392085 3.569157 4.867825 18 C 3.658556 4.376078 5.854064 4.257385 2.213509 19 C 4.438242 4.369295 2.442852 4.869311 5.811212 20 C 4.705960 4.807708 2.431211 4.633200 6.121450 21 C 4.792489 2.524273 3.430215 5.995453 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167894 6.493155 24 C 4.915216 5.508049 6.981462 5.285542 3.572003 25 C 5.581860 3.462034 4.001974 6.490045 6.151605 26 C 6.145261 6.625464 8.270998 6.570160 4.715963 27 C 5.181856 5.786557 6.988440 5.292998 4.101436 28 C 7.329151 7.760183 9.367132 7.627591 5.958359 29 C 6.539213 7.055026 8.251934 6.554670 5.483143 30 C 7.503372 7.952809 9.363889 7.625709 6.284007 31 C 8.874732 9.279147 10.659611 8.923504 7.692764 32 H 1.090909 2.809890 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714710 1.085759 2.893529 4.194757 3.000037 35 H 2.150168 4.148585 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421213 2.687095 3.747318 3.731809 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579979 5.722163 3.413908 5.319237 6.970771 42 H 4.941487 2.860346 3.750649 6.231080 5.504984 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210738 7.007645 45 H 6.334621 6.780218 8.538494 6.894186 4.845172 46 H 4.521984 5.207527 6.144321 4.512496 3.688532 47 H 8.268992 8.651638 10.348436 8.608256 6.854203 48 H 6.997462 7.504624 8.500745 6.866485 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188875 6.810072 4.132187 4.811309 22 C 6.622010 7.215991 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707100 1.466545 9.218336 9.076055 25 C 4.522072 4.152406 7.324299 5.119993 4.785252 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062442 7.476689 2.472041 9.353531 8.844232 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376122 8.636389 3.748345 10.648622 9.991171 30 C 10.406902 9.859903 4.259135 11.720178 11.229660 31 C 11.747963 11.072213 5.686526 13.045306 12.430075 32 H 2.760758 3.816052 4.307098 3.974603 4.780511 33 H 4.116628 4.454891 3.600491 5.440116 5.705876 34 H 2.947707 4.203571 4.620000 4.235617 5.206032 35 H 4.577520 3.790577 4.033220 5.596526 4.954525 36 H 3.410562 2.925402 5.315526 4.185844 3.783054 37 H 4.577641 4.560712 4.306407 5.530254 5.511776 38 H 3.955556 2.861758 4.878232 5.004392 4.169973 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337449 4.694715 7.037923 4.003426 5.209349 43 H 7.533537 8.247663 2.209210 8.877614 9.507127 44 H 5.391182 4.668303 8.064579 5.860720 5.183906 45 H 9.207923 9.454704 2.733980 10.574560 10.798421 46 H 7.297923 6.518260 2.654315 8.542088 7.872329 47 H 11.200140 11.071680 4.642962 12.561960 12.449133 48 H 9.711852 8.716080 4.613208 10.926805 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763972 8.793901 0.000000 24 C 7.855565 2.533940 9.729633 0.000000 25 C 2.084465 7.646398 5.213780 8.082012 0.000000 26 C 8.894185 3.025432 11.029767 1.398348 9.194417 27 C 8.061316 3.762843 9.671650 1.398261 7.945346 28 C 9.963828 4.404581 12.121821 2.416876 10.058858 29 C 9.225571 4.943088 10.895416 2.416971 8.927060 30 C 10.118803 5.206623 12.066168 2.792830 9.941434 31 C 11.367647 6.610790 13.329288 4.220242 11.045780 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242815 3.771059 6.090846 4.616634 3.878310 34 H 2.644688 4.384654 5.191433 5.897537 4.125514 35 H 6.310056 4.835076 5.723786 4.810861 6.487522 36 H 5.977610 5.788434 4.313069 6.336925 6.423138 37 H 6.866265 4.695708 5.916854 5.335826 7.509459 38 H 3.744254 5.583457 5.056319 5.568230 3.225018 39 H 4.677005 7.180480 3.364923 7.309979 4.235175 40 H 4.579952 8.490242 2.155678 9.945887 5.813358 41 H 5.646061 9.351301 2.135780 9.736808 5.299498 42 H 1.077184 6.804313 4.890058 8.198332 3.140979 43 H 7.494800 1.076210 9.760310 2.939979 8.429555 44 H 3.124942 8.495848 5.741656 8.693349 1.076915 45 H 9.011458 2.729677 11.279777 2.155525 9.531989 46 H 7.459892 4.019055 8.763175 2.137852 7.239037 47 H 10.810592 5.065863 13.112111 3.397103 10.963990 48 H 9.577596 5.880651 11.040683 3.397268 9.060439 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683069 4.930824 6.780145 6.161282 6.991098 34 H 6.904068 6.389508 8.132981 7.699875 8.489135 35 H 6.154071 4.566850 7.078236 5.745397 6.907984 36 H 7.641030 6.261812 8.679115 7.487936 8.616832 37 H 6.509844 5.479137 7.585261 6.717499 7.680354 38 H 6.877188 5.237907 7.731416 6.311397 7.489389 39 H 8.691696 6.901283 9.567391 7.968599 9.250519 40 H 11.114509 10.187382 12.340975 11.509894 12.527416 41 H 11.112881 9.373155 12.032938 10.440332 11.731625 42 H 9.171241 8.561804 10.321328 9.782333 10.604335 43 H 2.918822 4.306079 4.251700 5.305728 5.288018 44 H 9.808535 8.415146 10.570418 9.286751 10.334985 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306408 3.327113 0.000000 34 H 9.856681 2.570086 1.773805 0.000000 35 H 8.143558 3.051623 4.220266 4.676699 0.000000 36 H 9.884986 2.508026 4.710711 4.521312 1.771463 37 H 8.978656 2.481899 4.887174 4.824645 1.768657 38 H 8.657699 4.021543 2.529929 3.476780 3.440752 39 H 10.394501 4.259545 4.486745 4.652164 3.443396 40 H 13.879118 4.514130 6.118356 4.702429 6.482707 41 H 12.867566 5.747763 6.554957 6.208624 5.499039 42 H 11.900096 4.686921 3.637229 2.543453 6.701521 43 H 6.622182 5.159573 4.588956 5.145643 5.893027 44 H 11.350335 6.844941 4.764526 5.173377 7.097584 45 H 4.571779 6.839148 5.867978 6.892914 6.635778 46 H 4.588670 5.532924 4.465421 5.913579 3.687779 47 H 2.665194 8.940581 7.656427 8.957673 8.102580 48 H 2.666931 8.006109 6.664007 8.250485 5.947631 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028816 4.587622 2.402016 0.000000 40 H 5.014957 6.205169 5.974233 4.938198 0.000000 41 H 4.424297 6.190693 4.727872 2.497203 4.284116 42 H 6.213495 6.991141 4.555042 5.339313 4.215644 43 H 6.831302 5.669611 6.558445 8.232411 9.326655 44 H 7.099121 8.263962 3.743659 4.595569 6.582400 45 H 7.974343 6.750578 7.385400 9.197516 11.157812 46 H 5.407389 4.835852 4.356422 5.888410 9.426294 47 H 9.672785 8.510442 8.749157 10.620539 13.244716 48 H 7.710269 7.102964 6.418295 7.943952 11.844285 41 42 43 44 45 41 H 0.000000 42 H 6.129884 0.000000 43 H 10.389994 7.450779 0.000000 44 H 5.499780 4.153195 9.282434 0.000000 45 H 11.556347 9.167820 2.261200 10.224030 0.000000 46 H 8.355390 8.021518 4.768570 7.681446 4.279781 47 H 13.081439 11.122965 4.704107 11.483400 2.451529 48 H 10.377533 10.221809 6.322814 9.308883 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691376900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293047504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1594 1391. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000381 -0.000003455 -0.000002234 2 9 0.000000208 -0.000003779 -0.000001461 3 9 0.000000437 -0.000000408 -0.000001640 4 8 0.000000061 0.000001354 0.000000441 5 7 -0.000000923 -0.000002101 0.000003147 6 7 0.000000208 0.000000233 -0.000001337 7 7 -0.000000951 -0.000000180 0.000003652 8 7 -0.000001154 -0.000002807 0.000004768 9 7 -0.000000286 0.000005615 0.000001932 10 6 0.000000057 -0.000000422 -0.000000210 11 6 0.000000521 -0.000000627 -0.000002055 12 6 -0.000000330 -0.000002134 0.000001262 13 6 0.000000142 -0.000000381 -0.000000614 14 6 0.000000939 0.000001018 -0.000003489 15 6 0.000000326 -0.000001110 -0.000001664 16 6 0.000000113 -0.000002123 -0.000001064 17 6 0.000000174 0.000001318 -0.000000440 18 6 0.000000253 -0.000000632 -0.000000988 19 6 0.000000392 -0.000002138 -0.000001497 20 6 0.000000208 0.000001319 -0.000000758 21 6 -0.000001182 -0.000003041 0.000003387 22 6 0.000000210 -0.000002529 -0.000001232 23 6 0.000000270 -0.000000409 -0.000001373 24 6 0.000000233 0.000000751 -0.000000346 25 6 -0.000001571 -0.000000407 0.000005309 26 6 0.000000182 0.000000102 -0.000000243 27 6 0.000000095 0.000002730 -0.000000080 28 6 -0.000000064 0.000001334 0.000000370 29 6 0.000000021 0.000003936 0.000000687 30 6 -0.000000064 0.000003306 0.000000745 31 6 -0.000000075 0.000004621 0.000001338 32 1 0.000000653 -0.000002017 -0.000002810 33 1 -0.000000461 -0.000001700 0.000001739 34 1 -0.000000355 -0.000003439 0.000000531 35 1 0.000000816 0.000002332 -0.000002795 36 1 0.000001018 0.000001357 -0.000003689 37 1 0.000001254 0.000000768 -0.000004817 38 1 -0.000000478 0.000001599 0.000001840 39 1 0.000000128 0.000002679 0.000000022 40 1 0.000000347 -0.000003505 -0.000001987 41 1 0.000000268 0.000002676 -0.000000621 42 1 -0.000000872 -0.000004608 0.000002699 43 1 0.000000211 -0.000003482 -0.000001312 44 1 -0.000001519 0.000000303 0.000006162 45 1 0.000000116 -0.000001386 -0.000000723 46 1 0.000000122 0.000003172 0.000000023 47 1 -0.000000036 0.000000839 0.000000363 48 1 -0.000000043 0.000005456 0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 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= 9.09D-13 DEPred=-1.09D-11 R=-8.38D-02 Trust test=-8.38D-02 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00143 0.00292 0.00331 0.00367 0.00588 Eigenvalues --- 0.00834 0.00950 0.01093 0.01503 0.01593 Eigenvalues --- 0.01810 0.01855 0.01931 0.02107 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02224 0.02227 Eigenvalues --- 0.02240 0.02248 0.02255 0.02281 0.02290 Eigenvalues --- 0.02302 0.02317 0.02322 0.02332 0.02423 Eigenvalues --- 0.02529 0.02628 0.02929 0.03133 0.04050 Eigenvalues --- 0.04933 0.05156 0.05566 0.05614 0.05679 Eigenvalues --- 0.05768 0.05910 0.06101 0.06375 0.06842 Eigenvalues --- 0.07884 0.08361 0.08592 0.09367 0.12994 Eigenvalues --- 0.15056 0.15352 0.15622 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16033 0.16084 0.16281 0.16974 0.17345 Eigenvalues --- 0.18090 0.19471 0.20576 0.22073 0.22140 Eigenvalues --- 0.22350 0.23060 0.23350 0.24024 0.24155 Eigenvalues --- 0.24579 0.24892 0.24943 0.25040 0.25166 Eigenvalues --- 0.25259 0.25655 0.25969 0.26157 0.27784 Eigenvalues --- 0.28590 0.28734 0.29702 0.30644 0.32360 Eigenvalues --- 0.32817 0.33621 0.34270 0.34837 0.34977 Eigenvalues --- 0.35013 0.35159 0.35301 0.35372 0.35892 Eigenvalues --- 0.35926 0.35954 0.35991 0.36047 0.36143 Eigenvalues --- 0.36187 0.36227 0.36484 0.36568 0.36616 Eigenvalues --- 0.37289 0.41418 0.42259 0.42929 0.43509 Eigenvalues --- 0.43798 0.44200 0.45221 0.46192 0.46914 Eigenvalues --- 0.47041 0.47292 0.47850 0.48198 0.48415 Eigenvalues --- 0.49033 0.49420 0.49846 0.51395 0.53097 Eigenvalues --- 0.53807 0.54513 0.55799 0.57292 0.60701 Eigenvalues --- 0.63903 0.66385 1.29099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.99163282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41093 0.58907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 -0.00000 0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 -0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11866 0.00000 -0.00000 0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 -0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 -0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.644085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591604 2.605001 2 9 0 -3.552944 -0.920467 1.743591 3 9 0 -6.929922 -0.948426 -1.487238 4 8 0 -0.781897 0.294418 -1.226487 5 7 0 -2.161060 1.985834 0.795438 6 7 0 1.557126 -1.052895 0.243439 7 7 0 -1.950199 2.721888 -0.316272 8 7 0 -3.767424 3.465811 0.787348 9 7 0 8.635621 0.817382 -1.739854 10 6 0 -1.499675 -0.194219 -0.122507 11 6 0 -0.867838 -1.558419 0.270549 12 6 0 -1.360725 0.809225 1.041902 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773106 -2.485081 -0.938214 15 6 0 0.485780 -1.379687 0.890910 16 6 0 -3.928624 -0.755503 0.453831 17 6 0 -3.409840 -0.237381 -1.795167 18 6 0 2.648443 -0.944547 1.073023 19 6 0 -5.262025 -0.945830 0.152874 20 6 0 -4.739058 -0.419181 -2.150579 21 6 0 -3.254300 2.433108 1.428338 22 6 0 2.387834 -1.199240 2.391995 23 6 0 -5.642915 -0.770318 -1.165505 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938436 3.596715 -0.272027 26 6 0 5.117090 -0.565993 1.250334 27 6 0 4.007937 -0.215506 -0.858625 28 6 0 6.324077 -0.208053 0.682065 29 6 0 5.210740 0.143243 -1.437244 30 6 0 6.377873 0.149745 -0.668847 31 6 0 7.623604 0.518306 -1.260306 32 1 0 -1.528119 -1.995593 1.020875 33 1 0 -0.314393 1.100780 1.115776 34 1 0 -1.681952 0.381175 1.986603 35 1 0 -0.089568 -2.061797 -1.669588 36 1 0 -1.750879 -2.614192 -1.399436 37 1 0 -0.400398 -3.461560 -0.634120 38 1 0 -1.004133 1.236128 -1.314552 39 1 0 -2.679874 0.031772 -2.543814 40 1 0 -5.973354 -1.216777 0.917386 41 1 0 -5.075834 -0.292619 -3.168447 42 1 0 -3.625311 1.984699 2.334763 43 1 0 3.061753 -1.176692 3.230775 44 1 0 -3.056511 4.353973 -1.028574 45 1 0 5.093231 -0.849702 2.293132 46 1 0 3.098804 -0.222861 -1.441284 47 1 0 7.227959 -0.206421 1.273761 48 1 0 5.254356 0.419849 -2.480754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532003 4.239813 6.277807 0.000000 5 N 4.945813 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327364 8.662341 3.073592 4.833579 7 N 5.861021 4.480913 6.296031 2.843595 1.349866 8 N 7.011076 4.494422 5.887327 4.798608 2.184217 9 N 9.332587 12.795141 15.667419 9.445987 11.151740 10 C 3.792991 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549687 2.879241 6.364106 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410544 2.824993 14 C 3.953195 4.167445 6.369389 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279619 17 C 6.194916 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914637 4.311614 5.638750 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594473 21 C 5.787847 3.381574 5.783213 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037025 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607281 11.057442 5.101446 6.625335 25 C 6.977948 4.984504 6.169847 4.057933 2.082963 26 C 4.699757 8.691286 12.360060 6.455463 7.725945 27 C 4.959938 8.027168 10.980396 4.830927 6.755616 28 C 6.070184 9.959414 13.450745 7.374952 8.764905 29 C 6.275321 9.383568 12.189746 5.998247 7.919814 30 C 6.752024 10.275521 13.378085 7.182910 8.856000 31 C 8.175698 11.662277 14.629010 8.408550 10.105413 32 H 2.792025 2.403775 6.047038 3.294182 4.037722 33 H 3.250912 3.868825 7.398659 2.520908 2.072708 34 H 3.180728 2.292147 6.432465 3.337899 2.055079 35 H 4.378753 4.994737 6.932770 2.495477 5.172112 36 H 4.823063 3.999346 5.441045 3.070644 5.113312 37 H 3.908745 4.695659 7.048286 3.821494 5.900650 38 H 5.136569 4.527647 6.317996 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903605 40 H 6.927743 2.574646 2.601779 5.816454 4.980479 41 H 8.293884 5.180879 2.587313 4.749076 5.422144 42 H 5.645997 2.965588 5.842205 4.860510 2.124512 43 H 2.444681 6.784659 11.051938 6.066712 6.573448 44 H 7.932846 5.979220 6.582486 4.657577 3.120407 45 H 4.431689 8.663911 12.603855 6.943620 7.931462 46 H 4.881841 7.407823 10.055044 3.920913 6.127596 47 H 6.771004 10.814735 14.443660 8.405943 9.653417 48 H 7.094602 9.859518 12.301053 6.166464 8.256764 6 7 8 9 10 6 N 0.000000 7 N 5.183010 0.000000 8 N 7.004668 2.252489 0.000000 9 N 7.585280 10.849576 12.931993 0.000000 10 C 3.196135 2.957059 4.400720 10.313262 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552307 2.418760 3.593668 10.376182 1.543390 13 C 4.629819 3.287478 4.147084 11.734631 1.526369 14 C 2.979504 5.374466 6.881614 10.003651 2.537978 15 C 1.293751 4.920793 6.448203 8.841263 2.524754 16 C 5.497832 4.074245 4.237535 12.850933 2.558710 17 C 5.430629 3.615930 4.528893 12.091679 2.539367 18 C 1.375108 6.043211 7.790778 6.845653 4.381686 19 C 6.820592 4.963915 4.700954 14.136332 3.846561 20 C 6.765711 4.583528 4.966754 13.437999 3.828483 21 C 6.058550 2.197211 1.319333 12.410408 3.519471 22 C 2.308199 6.444260 7.888269 7.757176 4.737670 23 C 7.342041 5.152946 5.027513 14.378013 4.311168 24 C 2.445797 6.799604 8.708891 5.379374 5.489854 25 C 6.488040 1.320565 1.351530 11.993248 4.057533 26 C 3.731522 7.950534 9.767517 4.820270 6.767902 27 C 2.814648 6.664970 8.758856 4.822746 5.556629 28 C 4.861067 8.834301 10.739961 3.501492 7.865026 29 C 4.195752 7.693181 9.828311 3.503690 6.846319 30 C 5.051555 8.723360 10.772365 2.586546 7.903959 31 C 6.444539 9.869381 11.943040 1.159134 9.221524 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983600 2.711940 4.198173 9.398813 2.148316 34 H 3.948012 3.294560 3.911826 10.978573 2.193774 35 H 2.718300 5.308206 7.079379 9.188227 2.805300 36 H 4.009936 5.448553 6.768672 10.943992 2.747713 37 H 3.225473 6.382628 7.832363 10.058908 3.485065 38 H 3.771871 2.024620 4.126166 9.658213 1.926766 39 H 5.186275 3.568066 4.906326 11.371189 2.703085 40 H 7.562354 5.763747 5.177805 14.987357 4.705402 41 H 7.497677 5.195359 5.611243 13.830292 4.698548 42 H 6.360682 3.221403 2.146713 12.972879 3.912057 43 H 3.347149 7.273248 8.611668 7.729908 5.745989 44 H 7.220657 2.096426 2.142850 12.235985 4.891906 45 H 4.092257 8.317160 9.970067 5.620736 7.052048 46 H 2.429819 5.952280 8.106676 5.641594 4.783932 47 H 5.825499 9.764312 11.602601 3.480167 8.838627 48 H 4.822833 7.867019 10.067319 3.484238 7.180206 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858306 4.479689 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376084 5.854066 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811213 20 C 4.705961 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461880 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167893 6.493156 24 C 4.915216 5.508061 6.981465 5.285539 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151606 26 C 6.145262 6.625463 8.270997 6.570165 4.715964 27 C 5.181856 5.786589 6.988451 5.292985 4.101436 28 C 7.329152 7.760188 9.367133 7.627593 5.958360 29 C 6.539213 7.055058 8.251946 6.554657 5.483143 30 C 7.503373 7.952828 9.363895 7.625704 6.284008 31 C 8.874733 9.279168 10.659619 8.923498 7.692765 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157847 2.616019 34 H 2.714709 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731808 39 H 3.705782 3.898967 2.123131 3.542353 4.879642 40 H 5.157656 5.039498 3.415598 5.665194 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750654 6.231082 5.504987 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007646 45 H 6.334623 6.780204 8.538489 6.894199 4.845174 46 H 4.521983 5.207573 6.144338 4.512473 3.688532 47 H 8.268994 8.651635 10.348434 8.608262 6.854204 48 H 6.997462 7.504667 8.500762 6.866466 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188877 6.810079 4.132190 4.811311 22 C 6.622011 7.215990 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873378 7.707102 1.466546 9.218339 9.076057 25 C 4.522073 4.152405 7.324305 5.119993 4.785250 26 C 9.082692 9.060442 2.503789 10.443885 10.427436 27 C 8.062453 7.476698 2.472042 9.353540 8.844238 28 C 10.269843 10.044236 3.769026 11.621623 11.421970 29 C 9.376134 8.636398 3.748345 10.648632 9.991178 30 C 10.406909 9.859908 4.259135 11.720185 11.229664 31 C 11.747971 11.072218 5.686527 13.045313 12.430079 32 H 2.760758 3.816055 4.307098 3.974604 4.780515 33 H 4.116628 4.454891 3.600498 5.440115 5.705876 34 H 2.947705 4.203569 4.620009 4.235614 5.206029 35 H 4.577517 3.790577 4.033220 5.596522 4.954523 36 H 3.410557 2.925403 5.315526 4.185838 3.783054 37 H 4.577637 4.560713 4.306406 5.530250 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337456 4.694719 7.037930 4.003432 5.209353 43 H 7.533538 8.247661 2.209210 8.877615 9.507126 44 H 5.391183 4.668301 8.064584 5.860720 5.183904 45 H 9.207919 9.454699 2.733980 10.574557 10.798417 46 H 7.297939 6.518274 2.654316 8.542101 7.872339 47 H 11.200140 11.071678 4.642962 12.561959 12.449132 48 H 9.711868 8.716093 4.613208 10.926818 10.034008 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855579 2.533940 9.729636 0.000000 25 C 2.084465 7.646394 5.213779 8.082026 0.000000 26 C 8.894182 3.025431 11.029767 1.398348 9.194413 27 C 8.061355 3.762845 9.671657 1.398261 7.945390 28 C 9.963833 4.404580 12.121822 2.416876 10.058862 29 C 9.225613 4.943089 10.895424 2.416971 8.927109 30 C 10.118828 5.206623 12.066173 2.792830 9.941463 31 C 11.367676 6.610791 13.329294 4.220242 11.045813 32 H 4.770652 4.224788 4.817998 5.677295 5.910542 33 H 3.242814 3.771055 6.090846 4.616649 3.878311 34 H 2.644687 4.384656 5.191430 5.897551 4.125513 35 H 6.310059 4.835078 5.723783 4.810859 6.487525 36 H 5.977610 5.788436 4.313066 6.336923 6.423139 37 H 6.866266 4.695711 5.916852 5.335820 7.509461 38 H 3.744257 5.583453 5.056317 5.568237 3.225021 39 H 4.677005 7.180478 3.364923 7.309981 4.235174 40 H 4.579956 8.490244 2.155678 9.945891 5.813359 41 H 5.646062 9.351300 2.135780 9.736809 5.299495 42 H 1.077184 6.804312 4.890063 8.198346 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429550 44 H 3.124942 8.495843 5.741655 8.693363 1.076915 45 H 9.011436 2.729675 11.279774 2.155525 9.531964 46 H 7.459949 4.019057 8.763186 2.137852 7.239102 47 H 10.810586 5.065861 13.112110 3.397103 10.963982 48 H 9.577653 5.880653 11.040693 3.397269 9.060508 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683067 4.930863 6.780150 6.161322 6.991121 34 H 6.904071 6.389537 8.132989 7.699905 8.489155 35 H 6.154077 4.566837 7.078240 5.745384 6.907979 36 H 7.641035 6.261800 8.679117 7.487925 8.616828 37 H 6.509851 5.479115 7.585264 6.717476 7.680344 38 H 6.877184 5.237935 7.731417 6.311426 7.489404 39 H 8.691693 6.901291 9.567390 7.968607 9.250524 40 H 11.114510 10.187392 12.340977 11.509904 12.527423 41 H 11.112879 9.373160 12.032937 10.440338 11.731628 42 H 9.171238 8.561841 10.321332 9.782372 10.604359 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808529 8.415191 10.570421 9.286802 10.335015 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306434 3.327110 0.000000 34 H 9.856703 2.570082 1.773806 0.000000 35 H 8.143553 3.051623 4.220271 4.676700 0.000000 36 H 9.884980 2.508026 4.710712 4.521309 1.771463 37 H 8.978644 2.481899 4.887175 4.824643 1.768657 38 H 8.657716 4.021543 2.529932 3.476781 3.440754 39 H 10.394506 4.259549 4.486745 4.652162 3.443397 40 H 13.879126 4.514131 6.118355 4.702426 6.482703 41 H 12.867569 5.747767 6.554957 6.208621 5.499039 42 H 11.900123 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159573 4.588950 5.145644 5.893029 44 H 11.350370 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839151 5.867959 6.892903 6.635791 46 H 4.588670 5.532922 4.465478 5.913619 3.687753 47 H 2.665194 8.940582 7.656423 8.957674 8.102587 48 H 2.666931 8.006107 6.664058 8.250524 5.947611 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028821 4.587626 2.402013 0.000000 40 H 5.014951 6.205164 5.974233 4.938198 0.000000 41 H 4.424300 6.190695 4.727869 2.497203 4.284116 42 H 6.213497 6.991142 4.555045 5.339316 4.215651 43 H 6.831303 5.669615 6.558440 8.232408 9.326658 44 H 7.099123 8.263963 3.743661 4.595567 6.582401 45 H 7.974355 6.750598 7.385385 9.197510 11.157810 46 H 5.407370 4.835815 4.356467 5.888423 9.426307 47 H 9.672791 8.510451 8.749152 10.620535 13.244716 48 H 7.710252 7.102932 6.418335 7.943965 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499777 4.153195 9.282428 0.000000 45 H 11.556344 9.167799 2.261194 10.224004 0.000000 46 H 8.355398 8.021570 4.768574 7.681513 4.279781 47 H 13.081437 11.122959 4.704105 11.483391 2.451529 48 H 10.377542 10.221862 6.322817 9.308957 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685836277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287506941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2109 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000365 -0.000003460 -0.000002056 2 9 0.000000186 -0.000003799 -0.000001378 3 9 0.000000407 -0.000000416 -0.000001655 4 8 -0.000000062 0.000001505 0.000000516 5 7 -0.000000671 -0.000001952 0.000002701 6 7 0.000000442 0.000000251 -0.000001220 7 7 -0.000001104 -0.000000266 0.000004008 8 7 -0.000001418 -0.000002364 0.000004756 9 7 -0.000000187 0.000005670 0.000001874 10 6 0.000000043 -0.000000349 -0.000000227 11 6 0.000000511 -0.000000700 -0.000002146 12 6 -0.000000424 -0.000001938 0.000001228 13 6 0.000000149 -0.000000401 -0.000000618 14 6 0.000000930 0.000001050 -0.000003446 15 6 0.000000370 -0.000001116 -0.000001759 16 6 0.000000193 -0.000002094 -0.000001173 17 6 0.000000144 0.000001310 -0.000000434 18 6 0.000000265 -0.000000566 -0.000000981 19 6 0.000000285 -0.000002145 -0.000001555 20 6 0.000000246 0.000001327 -0.000000740 21 6 -0.000000991 -0.000003279 0.000003437 22 6 0.000000275 -0.000002523 -0.000001515 23 6 0.000000344 -0.000000393 -0.000001341 24 6 0.000000080 0.000000730 -0.000000415 25 6 -0.000001292 -0.000000755 0.000005116 26 6 0.000000043 0.000000078 -0.000000362 27 6 0.000000095 0.000002688 0.000000180 28 6 -0.000000006 0.000001322 0.000000310 29 6 -0.000000065 0.000003964 0.000000699 30 6 -0.000000075 0.000003282 0.000000822 31 6 -0.000000130 0.000004590 0.000001390 32 1 0.000000611 -0.000002028 -0.000002785 33 1 -0.000000528 -0.000001723 0.000001704 34 1 -0.000000316 -0.000003472 0.000000616 35 1 0.000000833 0.000002359 -0.000002802 36 1 0.000001004 0.000001357 -0.000003696 37 1 0.000001273 0.000000752 -0.000004815 38 1 -0.000000405 0.000001473 0.000001863 39 1 0.000000118 0.000002647 0.000000030 40 1 0.000000340 -0.000003501 -0.000001969 41 1 0.000000282 0.000002662 -0.000000586 42 1 -0.000000962 -0.000004703 0.000002835 43 1 0.000000159 -0.000003497 -0.000001344 44 1 -0.000001574 0.000000339 0.000006190 45 1 0.000000128 -0.000001425 -0.000000724 46 1 0.000000156 0.000003207 0.000000046 47 1 -0.000000044 0.000000818 0.000000327 48 1 -0.000000023 0.000005487 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001974 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 0.000000029 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= -8.64D-12 DEPred=-1.64D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00180 0.00273 0.00332 0.00378 0.00581 Eigenvalues --- 0.00839 0.00950 0.01094 0.01505 0.01585 Eigenvalues --- 0.01783 0.01857 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02206 0.02223 0.02227 Eigenvalues --- 0.02240 0.02246 0.02255 0.02282 0.02290 Eigenvalues --- 0.02297 0.02317 0.02322 0.02332 0.02422 Eigenvalues --- 0.02529 0.02620 0.02922 0.03127 0.04038 Eigenvalues --- 0.04935 0.05161 0.05575 0.05637 0.05679 Eigenvalues --- 0.05765 0.05919 0.06115 0.06379 0.06855 Eigenvalues --- 0.07871 0.08354 0.08592 0.09366 0.12977 Eigenvalues --- 0.14895 0.15305 0.15609 0.15989 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16031 0.16086 0.16279 0.16983 0.17335 Eigenvalues --- 0.17986 0.19431 0.20670 0.21890 0.22077 Eigenvalues --- 0.22327 0.23022 0.23273 0.24015 0.24164 Eigenvalues --- 0.24561 0.24880 0.24936 0.25028 0.25166 Eigenvalues --- 0.25256 0.25665 0.25953 0.26119 0.27767 Eigenvalues --- 0.28628 0.28684 0.29725 0.30641 0.32340 Eigenvalues --- 0.32900 0.33640 0.34279 0.34771 0.34976 Eigenvalues --- 0.35008 0.35117 0.35302 0.35368 0.35895 Eigenvalues --- 0.35919 0.35950 0.35993 0.36046 0.36137 Eigenvalues --- 0.36147 0.36214 0.36497 0.36573 0.36617 Eigenvalues --- 0.37285 0.41348 0.42220 0.42927 0.43317 Eigenvalues --- 0.43761 0.44262 0.45092 0.46199 0.46853 Eigenvalues --- 0.47065 0.47310 0.47827 0.48147 0.48412 Eigenvalues --- 0.49051 0.49401 0.49841 0.51361 0.52980 Eigenvalues --- 0.53744 0.54499 0.55746 0.57301 0.60875 Eigenvalues --- 0.63938 0.66397 1.29085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.23748533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80059554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 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1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 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-0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.752497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591623 2.605005 2 9 0 -3.552942 -0.920448 1.743600 3 9 0 -6.929926 -0.948421 -1.487223 4 8 0 -0.781896 0.294400 -1.226495 5 7 0 -2.161045 1.985836 0.795421 6 7 0 1.557122 -1.052900 0.243445 7 7 0 -1.950180 2.721883 -0.316294 8 7 0 -3.767405 3.465817 0.787319 9 7 0 8.635604 0.817425 -1.739846 10 6 0 -1.499673 -0.194226 -0.122509 11 6 0 -0.867841 -1.558426 0.270555 12 6 0 -1.360715 0.809225 1.041892 13 6 0 -2.968094 -0.399481 -0.485017 14 6 0 -0.773112 -2.485096 -0.938204 15 6 0 0.485777 -1.379696 0.890915 16 6 0 -3.928624 -0.755494 0.453838 17 6 0 -3.409841 -0.237394 -1.795165 18 6 0 2.648440 -0.944556 1.073027 19 6 0 -5.262026 -0.945818 0.152886 20 6 0 -4.739060 -0.419192 -2.150573 21 6 0 -3.254284 2.433118 1.428316 22 6 0 2.387833 -1.199257 2.391998 23 6 0 -5.642918 -0.770316 -1.165494 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938414 3.596713 -0.272056 26 6 0 5.117094 -0.566038 1.250325 27 6 0 4.007920 -0.215453 -0.858607 28 6 0 6.324078 -0.208087 0.682057 29 6 0 5.210720 0.143307 -1.437225 30 6 0 6.377861 0.149766 -0.668841 31 6 0 7.623589 0.518339 -1.260299 32 1 0 -1.528125 -1.995595 1.020883 33 1 0 -0.314381 1.100776 1.115760 34 1 0 -1.681940 0.381184 1.986597 35 1 0 -0.089572 -2.061817 -1.669579 36 1 0 -1.750886 -2.614206 -1.399426 37 1 0 -0.400408 -3.461574 -0.634105 38 1 0 -1.004126 1.236111 -1.314564 39 1 0 -2.679875 0.031748 -2.543816 40 1 0 -5.973355 -1.216755 0.917402 41 1 0 -5.075838 -0.292638 -3.168442 42 1 0 -3.625299 1.984714 2.334742 43 1 0 3.061754 -1.176709 3.230777 44 1 0 -3.056486 4.353966 -1.028608 45 1 0 5.093243 -0.849794 2.293111 46 1 0 3.098780 -0.222775 -1.441255 47 1 0 7.227967 -0.206490 1.273743 48 1 0 5.254327 0.419956 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945827 3.359004 6.046698 2.975088 0.000000 6 N 2.557870 5.327360 8.662338 3.073588 4.833566 7 N 5.861035 4.480913 6.296037 2.843594 1.349866 8 N 7.011090 4.494417 5.887323 4.798603 2.184217 9 N 9.332587 12.795126 15.667410 9.445972 11.151699 10 C 3.792998 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549700 2.879240 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167451 6.369391 2.794420 4.992098 15 C 1.745063 4.153220 7.799628 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279619 17 C 6.194919 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237579 9.914635 4.311614 5.638742 19 C 6.511298 2.334948 2.339200 4.848958 4.315499 20 C 7.345607 4.101550 2.349470 4.125807 4.594475 21 C 5.787862 3.381568 5.783210 4.211275 1.340071 22 C 1.711849 5.982555 10.096134 5.037031 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607273 11.057438 5.101441 6.625316 25 C 6.977962 4.984501 6.169849 4.057930 2.082963 26 C 4.699758 8.691286 12.360060 6.455468 7.725950 27 C 4.959936 8.027150 10.980386 4.830903 6.755561 28 C 6.070184 9.959410 13.450743 7.374952 8.764899 29 C 6.275319 9.383549 12.189735 5.998223 7.919756 30 C 6.752023 10.275509 13.378078 7.182898 8.855966 31 C 8.175698 11.662263 14.629002 8.408536 10.105375 32 H 2.792024 2.403778 6.047034 3.294182 4.037723 33 H 3.250929 3.868824 7.398660 2.520906 2.072707 34 H 3.180739 2.292148 6.432467 3.337899 2.055079 35 H 4.378749 4.994742 6.932773 2.495475 5.172109 36 H 4.823059 3.999354 5.441048 3.070641 5.113313 37 H 3.908736 4.695666 7.048288 3.821492 5.900650 38 H 5.136580 4.527646 6.317998 0.971577 2.520434 39 H 6.388162 4.477819 4.487767 2.325220 3.903607 40 H 6.927742 2.574645 2.601779 5.816453 4.980479 41 H 8.293885 5.180879 2.587313 4.749075 5.422146 42 H 5.646010 2.965577 5.842196 4.860505 2.124512 43 H 2.444681 6.784657 11.051937 6.066719 6.573453 44 H 7.932860 5.979218 6.582490 4.657574 3.120407 45 H 4.431691 8.663918 12.603858 6.943634 7.931492 46 H 4.881838 7.407797 10.055030 3.920872 6.127515 47 H 6.771005 10.814735 14.443660 8.405949 9.653426 48 H 7.094600 9.859492 12.301038 6.166429 8.256685 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004655 2.252489 0.000000 9 N 7.585280 10.849528 12.931944 0.000000 10 C 3.196129 2.957059 4.400717 10.313247 0.000000 11 C 2.477243 4.453863 5.823877 10.000092 1.553948 12 C 3.552295 2.418759 3.593668 10.376151 1.543390 13 C 4.629815 3.287481 4.147080 11.734618 1.526369 14 C 2.979508 5.374466 6.881612 10.003660 2.537978 15 C 1.293751 4.920791 6.448201 8.841262 2.524754 16 C 5.497829 4.074247 4.237531 12.850920 2.558710 17 C 5.430626 3.615936 4.528890 12.091668 2.539366 18 C 1.375108 6.043202 7.790769 6.845653 4.381683 19 C 6.820589 4.963918 4.700949 14.136321 3.846561 20 C 6.765709 4.583534 4.966751 13.437989 3.828483 21 C 6.058537 2.197211 1.319333 12.410365 3.519468 22 C 2.308199 6.444263 7.888274 7.757176 4.737672 23 C 7.342039 5.152952 5.027509 14.378003 4.311168 24 C 2.445796 6.799583 8.708872 5.379374 5.489847 25 C 6.488026 1.320565 1.351530 11.993195 4.057531 26 C 3.731520 7.950539 9.767525 4.820271 6.767904 27 C 2.814649 6.664908 8.758796 4.822746 5.556606 28 C 4.861065 8.834295 10.739957 3.501492 7.865024 29 C 4.195752 7.693115 9.828244 3.503690 6.846297 30 C 5.051554 8.723322 10.772327 2.586546 7.903946 31 C 6.444538 9.869337 11.942995 1.159134 9.221509 32 H 3.318408 4.921459 5.907279 10.901196 2.133795 33 H 2.983584 2.711937 4.198174 9.398777 2.148315 34 H 3.948000 3.294561 3.911827 10.978543 2.193775 35 H 2.718303 5.308203 7.079374 9.188235 2.805299 36 H 4.009939 5.448554 6.768669 10.944000 2.747713 37 H 3.225481 6.382628 7.832360 10.058927 3.485065 38 H 3.771863 2.024619 4.126162 9.658185 1.926766 39 H 5.186273 3.568072 4.906324 11.371179 2.703085 40 H 7.562351 5.763750 5.177800 14.987346 4.705402 41 H 7.497675 5.195366 5.611241 13.830284 4.698547 42 H 6.360669 3.221403 2.146714 12.972840 3.912052 43 H 3.347148 7.273253 8.611675 7.729908 5.745991 44 H 7.220644 2.096426 2.142850 12.235928 4.891905 45 H 4.092253 8.317191 9.970105 5.620737 7.052059 46 H 2.429821 5.952188 8.106587 5.641595 4.783898 47 H 5.825496 9.764321 11.602614 3.480167 8.838630 48 H 4.822834 7.866927 10.067225 3.484238 7.180175 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858310 4.479688 17 C 3.531868 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869312 5.811211 20 C 4.705960 4.807708 2.431211 4.633200 6.121450 21 C 4.792488 2.524273 3.430213 5.995452 5.367906 22 C 3.902427 4.461882 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167895 6.493155 24 C 4.915215 5.508045 6.981460 5.285543 3.572003 25 C 5.581860 3.462035 4.001975 6.490045 6.151604 26 C 6.145260 6.625466 8.270998 6.570157 4.715963 27 C 5.181856 5.786545 6.988434 5.293003 4.101436 28 C 7.329150 7.760183 9.367131 7.627589 5.958359 29 C 6.539213 7.055014 8.251928 6.554675 5.483142 30 C 7.503372 7.952802 9.363885 7.625711 6.284007 31 C 8.874731 9.279139 10.659607 8.923506 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714710 1.085759 2.893529 4.194757 3.000037 35 H 2.150168 4.148585 3.528801 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421213 2.687096 3.747318 3.731809 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579979 5.722164 3.413908 5.319237 6.970770 42 H 4.941486 2.860346 3.750646 6.231079 5.504984 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785245 7.210737 7.007644 45 H 6.334620 6.780226 8.538497 6.894181 4.845172 46 H 4.521984 5.207508 6.144313 4.512505 3.688532 47 H 8.268991 8.651641 10.348436 8.608253 6.854202 48 H 6.997462 7.504607 8.500737 6.866493 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401703 4.188873 6.810071 4.132185 4.811307 22 C 6.622010 7.215992 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707098 1.466545 9.218334 9.076054 25 C 4.522072 4.152407 7.324296 5.119993 4.785253 26 C 9.082692 9.060443 2.503789 10.443885 10.427437 27 C 8.062437 7.476684 2.472041 9.353526 8.844227 28 C 10.269840 10.044235 3.769026 11.621620 11.421969 29 C 9.376116 8.636384 3.748344 10.648617 9.991166 30 C 10.406898 9.859899 4.259134 11.720175 11.229657 31 C 11.747959 11.072209 5.686526 13.045303 12.430071 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116628 4.454891 3.600488 5.440116 5.705876 34 H 2.947707 4.203571 4.619999 4.235616 5.206032 35 H 4.577521 3.790577 4.033221 5.596527 4.954525 36 H 3.410563 2.925402 5.315527 4.185845 3.783054 37 H 4.577641 4.560711 4.306409 5.530255 5.511776 38 H 3.955556 2.861759 4.878231 5.004392 4.169973 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079579 42 H 3.337446 4.694712 7.037922 4.003422 5.209345 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391183 4.668304 8.064576 5.860721 5.183908 45 H 9.207926 9.454706 2.733980 10.574562 10.798423 46 H 7.297916 6.518253 2.654315 8.542081 7.872322 47 H 11.200141 11.071680 4.642962 12.561960 12.449133 48 H 9.711844 8.716072 4.613208 10.926798 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763969 8.793901 0.000000 24 C 7.855561 2.533940 9.729631 0.000000 25 C 2.084464 7.646399 5.213781 8.082005 0.000000 26 C 8.894188 3.025433 11.029767 1.398347 9.194419 27 C 8.061300 3.762842 9.671645 1.398261 7.945326 28 C 9.963829 4.404581 12.121820 2.416876 10.058856 29 C 9.225554 4.943087 10.895411 2.416971 8.927038 30 C 10.118794 5.206623 12.066165 2.792830 9.941422 31 C 11.367637 6.610790 13.329285 4.220242 11.045765 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242816 3.771060 6.090846 4.616629 3.878310 34 H 2.644688 4.384655 5.191433 5.897533 4.125514 35 H 6.310055 4.835075 5.723786 4.810862 6.487521 36 H 5.977609 5.788434 4.313069 6.336926 6.423138 37 H 6.866264 4.695707 5.916854 5.335828 7.509459 38 H 3.744253 5.583458 5.056319 5.568226 3.225017 39 H 4.677003 7.180480 3.364923 7.309978 4.235176 40 H 4.579950 8.490242 2.155678 9.945886 5.813359 41 H 5.646059 9.351301 2.135780 9.736807 5.299498 42 H 1.077185 6.804315 4.890054 8.198329 3.140979 43 H 7.494802 1.076210 9.760311 2.939979 8.429556 44 H 3.124942 8.495848 5.741658 8.693342 1.076915 45 H 9.011470 2.729678 11.279779 2.155525 9.532000 46 H 7.459868 4.019053 8.763169 2.137852 7.239008 47 H 10.810597 5.065864 13.112111 3.397103 10.963994 48 H 9.577572 5.880651 11.040676 3.397268 9.060409 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683071 4.930808 6.780144 6.161268 6.991089 34 H 6.904070 6.389497 8.132981 7.699864 8.489129 35 H 6.154069 4.566856 7.078235 5.745403 6.907986 36 H 7.641028 6.261816 8.679114 7.487941 8.616834 37 H 6.509841 5.479148 7.585259 6.717509 7.680359 38 H 6.877189 5.237894 7.731415 6.311384 7.489381 39 H 8.691696 6.901278 9.567389 7.968593 9.250516 40 H 11.114510 10.187378 12.340974 11.509890 12.527413 41 H 11.112880 9.373151 12.032937 10.440327 11.731622 42 H 9.171245 8.561790 10.321330 9.782318 10.604328 43 H 2.918823 4.306078 4.251701 5.305727 5.288017 44 H 9.808536 8.415125 10.570415 9.286727 10.334972 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306399 3.327113 0.000000 34 H 9.856674 2.570086 1.773806 0.000000 35 H 8.143560 3.051623 4.220266 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521313 1.771463 37 H 8.978661 2.481900 4.887173 4.824645 1.768657 38 H 8.657691 4.021543 2.529929 3.476780 3.440752 39 H 10.394497 4.259545 4.486745 4.652164 3.443395 40 H 13.879115 4.514130 6.118356 4.702428 6.482708 41 H 12.867562 5.747762 6.554957 6.208624 5.499039 42 H 11.900087 4.686920 3.637230 2.543454 6.701520 43 H 6.622182 5.159573 4.588956 5.145644 5.893026 44 H 11.350318 6.844941 4.764525 5.173378 7.097584 45 H 4.571779 6.839147 5.867987 6.892921 6.635773 46 H 4.588670 5.532925 4.465399 5.913563 3.687790 47 H 2.665194 8.940580 7.656430 8.957676 8.102577 48 H 2.666931 8.006109 6.663987 8.250471 5.947639 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784950 0.000000 39 H 3.028815 4.587621 2.402017 0.000000 40 H 5.014958 6.205170 5.974233 4.938198 0.000000 41 H 4.424297 6.190693 4.727873 2.497203 4.284116 42 H 6.213493 6.991140 4.555041 5.339310 4.215640 43 H 6.831301 5.669610 6.558445 8.232411 9.326655 44 H 7.099121 8.263962 3.743658 4.595570 6.582402 45 H 7.974338 6.750569 7.385406 9.197518 11.157814 46 H 5.407398 4.835869 4.356402 5.888402 9.426287 47 H 9.672782 8.510438 8.749159 10.620539 13.244716 48 H 7.710276 7.102979 6.418276 7.943944 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129880 0.000000 43 H 10.389995 7.450782 0.000000 44 H 5.499782 4.153195 9.282435 0.000000 45 H 11.556348 9.167832 2.261203 10.224041 0.000000 46 H 8.355384 8.021497 4.768569 7.681415 4.279781 47 H 13.081439 11.122971 4.704109 11.483403 2.451530 48 H 10.377527 10.221788 6.322813 9.308850 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693646603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295317178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2241 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2855 1256. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000316 -0.000003442 -0.000002152 2 9 0.000000181 -0.000003782 -0.000001506 3 9 0.000000395 -0.000000421 -0.000001648 4 8 0.000000032 0.000001415 0.000000474 5 7 -0.000000963 -0.000001898 0.000002962 6 7 0.000000226 0.000000221 -0.000001245 7 7 -0.000001006 -0.000000325 0.000003891 8 7 -0.000001305 -0.000002680 0.000004875 9 7 -0.000000198 0.000005648 0.000001885 10 6 0.000000023 -0.000000400 -0.000000249 11 6 0.000000474 -0.000000637 -0.000002030 12 6 -0.000000366 -0.000001988 0.000001277 13 6 0.000000058 -0.000000410 -0.000000658 14 6 0.000000928 0.000000989 -0.000003510 15 6 0.000000461 -0.000001088 -0.000001754 16 6 0.000000190 -0.000002120 -0.000001097 17 6 0.000000237 0.000001310 -0.000000340 18 6 0.000000102 -0.000000605 -0.000001111 19 6 0.000000453 -0.000002140 -0.000001427 20 6 0.000000238 0.000001329 -0.000000774 21 6 -0.000000974 -0.000003352 0.000003467 22 6 0.000000265 -0.000002553 -0.000001248 23 6 0.000000264 -0.000000397 -0.000001418 24 6 0.000000226 0.000000759 -0.000000365 25 6 -0.000001399 -0.000000465 0.000005118 26 6 0.000000268 0.000000125 -0.000000250 27 6 0.000000166 0.000002760 -0.000000165 28 6 -0.000000014 0.000001407 0.000000152 29 6 0.000000192 0.000003924 0.000000815 30 6 0.000000064 0.000003345 0.000000652 31 6 -0.000000561 0.000004470 0.000001584 32 1 0.000000666 -0.000002015 -0.000002827 33 1 -0.000000505 -0.000001717 0.000001746 34 1 -0.000000340 -0.000003454 0.000000516 35 1 0.000000816 0.000002334 -0.000002792 36 1 0.000001039 0.000001361 -0.000003679 37 1 0.000001250 0.000000779 -0.000004820 38 1 -0.000000455 0.000001532 0.000001841 39 1 0.000000099 0.000002672 0.000000041 40 1 0.000000327 -0.000003511 -0.000001984 41 1 0.000000257 0.000002677 -0.000000629 42 1 -0.000000890 -0.000004556 0.000002684 43 1 0.000000229 -0.000003491 -0.000001276 44 1 -0.000001545 0.000000353 0.000006138 45 1 0.000000103 -0.000001376 -0.000000697 46 1 0.000000150 0.000003154 0.000000048 47 1 -0.000000104 0.000000846 0.000000360 48 1 -0.000000067 0.000005414 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006138 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000076 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= -9.09D-13 DEPred=-7.75D-12 R= 1.17D-01 Trust test= 1.17D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00127 0.00286 0.00359 0.00366 0.00589 Eigenvalues --- 0.00835 0.00949 0.01088 0.01506 0.01590 Eigenvalues --- 0.01813 0.01857 0.01931 0.02107 0.02120 Eigenvalues --- 0.02180 0.02186 0.02206 0.02223 0.02227 Eigenvalues --- 0.02240 0.02248 0.02255 0.02281 0.02290 Eigenvalues --- 0.02307 0.02317 0.02323 0.02333 0.02422 Eigenvalues --- 0.02529 0.02636 0.02932 0.03134 0.04054 Eigenvalues --- 0.04933 0.05153 0.05567 0.05614 0.05679 Eigenvalues --- 0.05768 0.05906 0.06104 0.06374 0.06835 Eigenvalues --- 0.07875 0.08366 0.08591 0.09371 0.12995 Eigenvalues --- 0.15094 0.15347 0.15621 0.15990 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16014 Eigenvalues --- 0.16031 0.16086 0.16276 0.16972 0.17357 Eigenvalues --- 0.18069 0.19426 0.20670 0.22073 0.22178 Eigenvalues --- 0.22350 0.23070 0.23344 0.24046 0.24165 Eigenvalues --- 0.24580 0.24903 0.24944 0.25063 0.25172 Eigenvalues --- 0.25270 0.25657 0.25968 0.26204 0.27800 Eigenvalues --- 0.28599 0.28725 0.29700 0.30700 0.32395 Eigenvalues --- 0.32826 0.33651 0.34274 0.34890 0.34976 Eigenvalues --- 0.35009 0.35202 0.35302 0.35375 0.35899 Eigenvalues --- 0.35920 0.35949 0.35994 0.36047 0.36144 Eigenvalues --- 0.36188 0.36213 0.36489 0.36571 0.36619 Eigenvalues --- 0.37302 0.41583 0.42383 0.42928 0.43520 Eigenvalues --- 0.43847 0.44115 0.45192 0.46220 0.46910 Eigenvalues --- 0.47089 0.47307 0.47842 0.48144 0.48424 Eigenvalues --- 0.49123 0.49444 0.49856 0.51410 0.53042 Eigenvalues --- 0.53759 0.54467 0.55798 0.57328 0.60744 Eigenvalues --- 0.63913 0.66374 1.29073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-9.64909082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26773 0.73227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 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0.00000 -0.00000 -0.00168 D79 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D80 -3.13549 -0.00000 -0.00000 0.00000 -0.00000 -3.13549 D81 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 0.00000 0.00000 0.00000 0.00000 -0.00651 D85 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D88 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D89 -3.03547 -0.00000 -0.00003 -0.00000 -0.00003 -3.03550 D90 0.10636 -0.00000 -0.00003 -0.00000 -0.00003 0.10634 D91 0.11192 -0.00000 -0.00003 -0.00000 -0.00003 0.11189 D92 -3.02943 -0.00000 -0.00003 -0.00000 -0.00003 -3.02946 D93 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 0.00000 -0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 -0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 -0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.872646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591609 2.605002 2 9 0 -3.552944 -0.920463 1.743593 3 9 0 -6.929923 -0.948424 -1.487235 4 8 0 -0.781896 0.294413 -1.226489 5 7 0 -2.161056 1.985834 0.795433 6 7 0 1.557125 -1.052897 0.243441 7 7 0 -1.950194 2.721886 -0.316278 8 7 0 -3.767418 3.465813 0.787341 9 7 0 8.635616 0.817394 -1.739852 10 6 0 -1.499675 -0.194221 -0.122507 11 6 0 -0.867838 -1.558421 0.270551 12 6 0 -1.360723 0.809224 1.041900 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485085 -0.938211 15 6 0 0.485780 -1.379689 0.890911 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409840 -0.237384 -1.795166 18 6 0 2.648442 -0.944549 1.073024 19 6 0 -5.262025 -0.945828 0.152877 20 6 0 -4.739058 -0.419183 -2.150578 21 6 0 -3.254295 2.433112 1.428333 22 6 0 2.387834 -1.199244 2.391996 23 6 0 -5.642916 -0.770318 -1.165502 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938430 3.596715 -0.272034 26 6 0 5.117091 -0.566005 1.250332 27 6 0 4.007933 -0.215492 -0.858620 28 6 0 6.324077 -0.208062 0.682063 29 6 0 5.210734 0.143259 -1.437239 30 6 0 6.377869 0.149750 -0.668846 31 6 0 7.623600 0.518315 -1.260304 32 1 0 -1.528121 -1.995594 1.020877 33 1 0 -0.314390 1.100778 1.115773 34 1 0 -1.681950 0.381177 1.986601 35 1 0 -0.089569 -2.061802 -1.669585 36 1 0 -1.750881 -2.614196 -1.399433 37 1 0 -0.400401 -3.461564 -0.634116 38 1 0 -1.004131 1.236123 -1.314556 39 1 0 -2.679874 0.031766 -2.543815 40 1 0 -5.973355 -1.216772 0.917390 41 1 0 -5.075835 -0.292624 -3.168446 42 1 0 -3.625307 1.984705 2.334758 43 1 0 3.061754 -1.176696 3.230776 44 1 0 -3.056504 4.353971 -1.028583 45 1 0 5.093234 -0.849726 2.293127 46 1 0 3.098798 -0.222839 -1.441276 47 1 0 7.227961 -0.206439 1.273756 48 1 0 5.254349 0.419877 -2.480746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532005 4.239813 6.277807 0.000000 5 N 4.945817 3.359006 6.046696 2.975089 0.000000 6 N 2.557870 5.327363 8.662340 3.073590 4.833575 7 N 5.861025 4.480913 6.296032 2.843594 1.349866 8 N 7.011079 4.494423 5.887328 4.798607 2.184217 9 N 9.332587 12.795137 15.667416 9.445983 11.151729 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549690 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953193 4.167446 6.369390 2.794422 4.992098 15 C 1.745062 4.153221 7.799629 2.982114 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279620 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638748 19 C 6.511298 2.334947 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787851 3.381574 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037026 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057441 5.101444 6.625329 25 C 6.977951 4.984504 6.169848 4.057932 2.082963 26 C 4.699758 8.691286 12.360059 6.455464 7.725946 27 C 4.959937 8.027164 10.980393 4.830921 6.755602 28 C 6.070184 9.959413 13.450744 7.374952 8.764903 29 C 6.275320 9.383563 12.189743 5.998240 7.919798 30 C 6.752023 10.275518 13.378083 7.182906 8.855991 31 C 8.175698 11.662273 14.629007 8.408546 10.105403 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250915 3.868824 7.398659 2.520908 2.072708 34 H 3.180731 2.292147 6.432465 3.337899 2.055079 35 H 4.378752 4.994738 6.932771 2.495477 5.172112 36 H 4.823062 3.999347 5.441046 3.070643 5.113312 37 H 3.908743 4.695660 7.048287 3.821494 5.900650 38 H 5.136572 4.527646 6.317996 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325220 3.903605 40 H 6.927743 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.646000 2.965588 5.842205 4.860509 2.124513 43 H 2.444681 6.784658 11.051938 6.066714 6.573449 44 H 7.932849 5.979220 6.582488 4.657576 3.120407 45 H 4.431689 8.663912 12.603856 6.943623 7.931470 46 H 4.881840 7.407816 10.055040 3.920902 6.127575 47 H 6.771004 10.814735 14.443660 8.405944 9.653419 48 H 7.094601 9.859511 12.301048 6.166454 8.256743 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849563 12.931979 0.000000 10 C 3.196133 2.957058 4.400720 10.313258 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552304 2.418760 3.593668 10.376174 1.543390 13 C 4.629818 3.287478 4.147084 11.734627 1.526369 14 C 2.979505 5.374466 6.881614 10.003653 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497831 4.074245 4.237536 12.850929 2.558710 17 C 5.430628 3.615931 4.528894 12.091676 2.539367 18 C 1.375108 6.043208 7.790775 6.845653 4.381685 19 C 6.820592 4.963915 4.700954 14.136329 3.846561 20 C 6.765711 4.583529 4.966755 13.437996 3.828483 21 C 6.058546 2.197211 1.319333 12.410395 3.519471 22 C 2.308199 6.444260 7.888270 7.757176 4.737670 23 C 7.342040 5.152947 5.027514 14.378010 4.311168 24 C 2.445797 6.799598 8.708886 5.379374 5.489852 25 C 6.488036 1.320565 1.351530 11.993233 4.057532 26 C 3.731522 7.950535 9.767519 4.820270 6.767902 27 C 2.814648 6.664953 8.758840 4.822745 5.556623 28 C 4.861067 8.834299 10.739959 3.501492 7.865025 29 C 4.195752 7.693164 9.828293 3.503690 6.846313 30 C 5.051555 8.723350 10.772354 2.586546 7.903955 31 C 6.444538 9.869369 11.943027 1.159134 9.221520 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983596 2.711940 4.198174 9.398804 2.148316 34 H 3.948010 3.294560 3.911826 10.978565 2.193775 35 H 2.718301 5.308205 7.079378 9.188229 2.805300 36 H 4.009937 5.448552 6.768672 10.943995 2.747713 37 H 3.225476 6.382628 7.832363 10.058913 3.485065 38 H 3.771869 2.024619 4.126165 9.658206 1.926766 39 H 5.186275 3.568067 4.906326 11.371186 2.703085 40 H 7.562353 5.763747 5.177806 14.987354 4.705402 41 H 7.497676 5.195360 5.611244 13.830290 4.698548 42 H 6.360679 3.221403 2.146714 12.972868 3.912056 43 H 3.347148 7.273249 8.611669 7.729908 5.745989 44 H 7.220653 2.096426 2.142850 12.235969 4.891906 45 H 4.092256 8.317168 9.970076 5.620736 7.052051 46 H 2.429820 5.952256 8.106652 5.641594 4.783923 47 H 5.825498 9.764314 11.602603 3.480167 8.838627 48 H 4.822833 7.866995 10.067294 3.484238 7.180198 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858306 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376082 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811212 20 C 4.705961 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508057 6.981464 5.285540 3.572003 25 C 5.581861 3.462035 4.001976 6.490046 6.151606 26 C 6.145262 6.625464 8.270997 6.570163 4.715964 27 C 5.181856 5.786578 6.988446 5.292990 4.101436 28 C 7.329151 7.760187 9.367132 7.627592 5.958359 29 C 6.539213 7.055047 8.251941 6.554662 5.483143 30 C 7.503372 7.952821 9.363893 7.625706 6.284008 31 C 8.874732 9.279161 10.659615 8.923500 7.692764 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148587 3.528799 1.086877 2.711539 36 H 2.164087 4.222812 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157656 5.039498 3.415598 5.665195 6.461243 41 H 5.579980 5.722162 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750654 6.231083 5.504987 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007645 45 H 6.334622 6.780209 8.538491 6.894194 4.845173 46 H 4.521984 5.207556 6.144332 4.512482 3.688532 47 H 8.268993 8.651637 10.348435 8.608260 6.854203 48 H 6.997462 7.504651 8.500755 6.866473 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188877 6.810077 4.132190 4.811311 22 C 6.622010 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707101 1.466545 9.218338 9.076056 25 C 4.522074 4.152406 7.324302 5.119994 4.785251 26 C 9.082691 9.060442 2.503789 10.443885 10.427436 27 C 8.062449 7.476694 2.472041 9.353536 8.844235 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376129 8.636394 3.748345 10.648628 9.991175 30 C 10.406906 9.859905 4.259135 11.720182 11.229662 31 C 11.747968 11.072216 5.686526 13.045310 12.430077 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116628 4.454891 3.600495 5.440115 5.705876 34 H 2.947705 4.203569 4.620007 4.235614 5.206029 35 H 4.577518 3.790577 4.033220 5.596523 4.954524 36 H 3.410558 2.925403 5.315526 4.185840 3.783054 37 H 4.577638 4.560713 4.306407 5.530251 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337456 4.694719 7.037928 4.003432 5.209353 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391183 4.668302 8.064582 5.860720 5.183905 45 H 9.207921 9.454701 2.733980 10.574559 10.798419 46 H 7.297933 6.518268 2.654316 8.542096 7.872335 47 H 11.200140 11.071678 4.642962 12.561959 12.449132 48 H 9.711861 8.716087 4.613208 10.926813 10.034003 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855574 2.533940 9.729634 0.000000 25 C 2.084465 7.646395 5.213780 8.082020 0.000000 26 C 8.894183 3.025431 11.029767 1.398348 9.194414 27 C 8.061340 3.762844 9.671654 1.398261 7.945373 28 C 9.963831 4.404580 12.121821 2.416876 10.058860 29 C 9.225597 4.943089 10.895421 2.416971 8.927090 30 C 10.118819 5.206623 12.066171 2.792830 9.941451 31 C 11.367665 6.610790 13.329291 4.220241 11.045800 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771055 6.090846 4.616644 3.878311 34 H 2.644687 4.384656 5.191430 5.897547 4.125513 35 H 6.310059 4.835077 5.723783 4.810860 6.487524 36 H 5.977611 5.788435 4.313067 6.336924 6.423139 37 H 6.866266 4.695710 5.916853 5.335822 7.509461 38 H 3.744256 5.583454 5.056317 5.568234 3.225020 39 H 4.677005 7.180478 3.364922 7.309980 4.235174 40 H 4.579956 8.490244 2.155678 9.945890 5.813360 41 H 5.646062 9.351301 2.135780 9.736808 5.299496 42 H 1.077184 6.804312 4.890063 8.198341 3.140979 43 H 7.494797 1.076210 9.760311 2.939980 8.429551 44 H 3.124942 8.495844 5.741656 8.693357 1.076915 45 H 9.011444 2.729675 11.279775 2.155525 9.531973 46 H 7.459927 4.019056 8.763181 2.137852 7.239077 47 H 10.810588 5.065862 13.112110 3.397103 10.963984 48 H 9.577632 5.880652 11.040689 3.397268 9.060481 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683068 4.930849 6.780149 6.161308 6.991113 34 H 6.904071 6.389528 8.132988 7.699895 8.489149 35 H 6.154075 4.566842 7.078238 5.745389 6.907981 36 H 7.641033 6.261805 8.679116 7.487929 8.616829 37 H 6.509849 5.479124 7.585263 6.717485 7.680348 38 H 6.877185 5.237924 7.731416 6.311415 7.489398 39 H 8.691694 6.901288 9.567389 7.968603 9.250521 40 H 11.114510 10.187388 12.340977 11.509901 12.527420 41 H 11.112879 9.373158 12.032937 10.440335 11.731626 42 H 9.171239 8.561827 10.321331 9.782358 10.604350 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808530 8.415173 10.570419 9.286782 10.335003 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306425 3.327111 0.000000 34 H 9.856696 2.570083 1.773806 0.000000 35 H 8.143555 3.051623 4.220270 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521310 1.771463 37 H 8.978649 2.481899 4.887175 4.824644 1.768657 38 H 8.657710 4.021543 2.529933 3.476781 3.440754 39 H 10.394503 4.259548 4.486745 4.652162 3.443397 40 H 13.879123 4.514131 6.118355 4.702426 6.482704 41 H 12.867567 5.747766 6.554957 6.208622 5.499039 42 H 11.900113 4.686923 3.637227 2.543453 6.701525 43 H 6.622182 5.159573 4.588951 5.145645 5.893028 44 H 11.350355 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839150 5.867966 6.892909 6.635786 46 H 4.588670 5.532923 4.465458 5.913605 3.687763 47 H 2.665194 8.940581 7.656425 8.957676 8.102585 48 H 2.666931 8.006107 6.664040 8.250511 5.947619 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402013 0.000000 40 H 5.014952 6.205165 5.974233 4.938198 0.000000 41 H 4.424299 6.190695 4.727869 2.497203 4.284116 42 H 6.213497 6.991143 4.555044 5.339316 4.215651 43 H 6.831303 5.669614 6.558441 8.232409 9.326658 44 H 7.099122 8.263963 3.743660 4.595567 6.582402 45 H 7.974350 6.750590 7.385391 9.197512 11.157811 46 H 5.407377 4.835829 4.356450 5.888418 9.426302 47 H 9.672789 8.510448 8.749154 10.620536 13.244716 48 H 7.710258 7.102945 6.418320 7.943959 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389994 7.450777 0.000000 44 H 5.499778 4.153195 9.282429 0.000000 45 H 11.556345 9.167807 2.261196 10.224013 0.000000 46 H 8.355394 8.021551 4.768573 7.681487 4.279781 47 H 13.081437 11.122961 4.704105 11.483393 2.451529 48 H 10.377538 10.221842 6.322816 9.308928 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687773429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289444083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3013 1975. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2424 929. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000390 -0.000003451 -0.000002057 2 9 0.000000188 -0.000003800 -0.000001362 3 9 0.000000417 -0.000000415 -0.000001651 4 8 -0.000000084 0.000001474 0.000000528 5 7 -0.000000731 -0.000001878 0.000002689 6 7 0.000000395 0.000000241 -0.000001263 7 7 -0.000001095 -0.000000250 0.000003990 8 7 -0.000001421 -0.000002415 0.000004825 9 7 -0.000000195 0.000005663 0.000001877 10 6 0.000000055 -0.000000362 -0.000000228 11 6 0.000000502 -0.000000702 -0.000002156 12 6 -0.000000420 -0.000001963 0.000001235 13 6 0.000000164 -0.000000396 -0.000000629 14 6 0.000000931 0.000001049 -0.000003453 15 6 0.000000358 -0.000001113 -0.000001761 16 6 0.000000194 -0.000002091 -0.000001190 17 6 0.000000151 0.000001313 -0.000000427 18 6 0.000000262 -0.000000562 -0.000000962 19 6 0.000000272 -0.000002148 -0.000001556 20 6 0.000000256 0.000001330 -0.000000740 21 6 -0.000001024 -0.000003302 0.000003486 22 6 0.000000259 -0.000002540 -0.000001451 23 6 0.000000324 -0.000000398 -0.000001335 24 6 0.000000133 0.000000733 -0.000000385 25 6 -0.000001230 -0.000000786 0.000005080 26 6 0.000000039 0.000000074 -0.000000337 27 6 0.000000083 0.000002688 0.000000152 28 6 -0.000000016 0.000001326 0.000000297 29 6 -0.000000013 0.000003974 0.000000690 30 6 -0.000000010 0.000003303 0.000000780 31 6 -0.000000188 0.000004578 0.000001417 32 1 0.000000619 -0.000002026 -0.000002787 33 1 -0.000000524 -0.000001717 0.000001709 34 1 -0.000000313 -0.000003467 0.000000598 35 1 0.000000828 0.000002355 -0.000002797 36 1 0.000001009 0.000001358 -0.000003694 37 1 0.000001271 0.000000755 -0.000004814 38 1 -0.000000402 0.000001498 0.000001861 39 1 0.000000114 0.000002645 0.000000032 40 1 0.000000345 -0.000003500 -0.000001973 41 1 0.000000279 0.000002663 -0.000000592 42 1 -0.000000946 -0.000004677 0.000002793 43 1 0.000000156 -0.000003500 -0.000001348 44 1 -0.000001579 0.000000353 0.000006181 45 1 0.000000128 -0.000001420 -0.000000741 46 1 0.000000140 0.000003206 0.000000038 47 1 -0.000000043 0.000000816 0.000000334 48 1 -0.000000030 0.000005483 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001974 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 0.000000022 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 2.32D-11 DEPred=-2.87D-11 R=-8.07D-01 Trust test=-8.07D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00177 0.00273 0.00333 0.00371 0.00583 Eigenvalues --- 0.00841 0.00947 0.01091 0.01510 0.01582 Eigenvalues --- 0.01782 0.01858 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02204 0.02223 0.02227 Eigenvalues --- 0.02240 0.02246 0.02255 0.02283 0.02291 Eigenvalues --- 0.02299 0.02317 0.02322 0.02332 0.02422 Eigenvalues --- 0.02529 0.02626 0.02922 0.03104 0.04036 Eigenvalues --- 0.04933 0.05163 0.05576 0.05630 0.05678 Eigenvalues --- 0.05765 0.05932 0.06114 0.06379 0.06859 Eigenvalues --- 0.07845 0.08352 0.08596 0.09368 0.12976 Eigenvalues --- 0.14891 0.15227 0.15605 0.15990 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16012 Eigenvalues --- 0.16030 0.16088 0.16275 0.16992 0.17333 Eigenvalues --- 0.17937 0.19404 0.20755 0.21788 0.22072 Eigenvalues --- 0.22316 0.23021 0.23266 0.24002 0.24161 Eigenvalues --- 0.24559 0.24876 0.24935 0.25034 0.25170 Eigenvalues --- 0.25260 0.25664 0.25945 0.26119 0.27773 Eigenvalues --- 0.28624 0.28731 0.29744 0.30694 0.32357 Eigenvalues --- 0.32931 0.33645 0.34277 0.34772 0.34976 Eigenvalues --- 0.35001 0.35120 0.35299 0.35367 0.35892 Eigenvalues --- 0.35920 0.35950 0.35998 0.36045 0.36134 Eigenvalues --- 0.36145 0.36221 0.36496 0.36574 0.36611 Eigenvalues --- 0.37277 0.41439 0.42189 0.42929 0.43285 Eigenvalues --- 0.43739 0.44260 0.45059 0.46207 0.46789 Eigenvalues --- 0.47072 0.47304 0.47790 0.48129 0.48412 Eigenvalues --- 0.49074 0.49411 0.49916 0.51382 0.52988 Eigenvalues --- 0.53784 0.54555 0.55607 0.57276 0.60828 Eigenvalues --- 0.63894 0.66416 1.29106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.76045526D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77450 0.22550 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 0.00000 2.05179 R24 2.62584 0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 -0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 -0.00000 0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 0.00000 -0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A15 1.93689 -0.00000 -0.00000 0.00000 0.00000 1.93689 A16 1.94658 0.00000 -0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 -0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 -0.00000 0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 -0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 -0.00000 0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 -0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 -0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 0.00000 2.21102 A48 2.04463 -0.00000 -0.00000 0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 -0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 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3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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=-2.155346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591612 2.605003 2 9 0 -3.552943 -0.920460 1.743594 3 9 0 -6.929924 -0.948424 -1.487232 4 8 0 -0.781896 0.294410 -1.226490 5 7 0 -2.161054 1.985835 0.795430 6 7 0 1.557124 -1.052897 0.243442 7 7 0 -1.950192 2.721885 -0.316282 8 7 0 -3.767415 3.465815 0.787337 9 7 0 8.635613 0.817401 -1.739850 10 6 0 -1.499674 -0.194222 -0.122508 11 6 0 -0.867839 -1.558422 0.270552 12 6 0 -1.360721 0.809225 1.041898 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773109 -2.485088 -0.938209 15 6 0 0.485779 -1.379691 0.890912 16 6 0 -3.928624 -0.755500 0.453833 17 6 0 -3.409840 -0.237387 -1.795166 18 6 0 2.648442 -0.944550 1.073025 19 6 0 -5.262025 -0.945826 0.152879 20 6 0 -4.739059 -0.419186 -2.150577 21 6 0 -3.254292 2.433114 1.428330 22 6 0 2.387834 -1.199246 2.391996 23 6 0 -5.642916 -0.770318 -1.165500 24 6 0 3.942550 -0.573192 0.491532 25 6 0 -2.938427 3.596715 -0.272039 26 6 0 5.117092 -0.566013 1.250330 27 6 0 4.007930 -0.215482 -0.858617 28 6 0 6.324077 -0.208068 0.682062 29 6 0 5.210731 0.143271 -1.437236 30 6 0 6.377868 0.149754 -0.668845 31 6 0 7.623598 0.518320 -1.260303 32 1 0 -1.528122 -1.995594 1.020878 33 1 0 -0.314389 1.100777 1.115770 34 1 0 -1.681948 0.381179 1.986600 35 1 0 -0.089569 -2.061806 -1.669584 36 1 0 -1.750882 -2.614198 -1.399432 37 1 0 -0.400403 -3.461567 -0.634113 38 1 0 -1.004131 1.236120 -1.314558 39 1 0 -2.679874 0.031762 -2.543815 40 1 0 -5.973355 -1.216768 0.917392 41 1 0 -5.075836 -0.292627 -3.168445 42 1 0 -3.625304 1.984708 2.334756 43 1 0 3.061754 -1.176699 3.230776 44 1 0 -3.056500 4.353970 -1.028589 45 1 0 5.093236 -0.849742 2.293123 46 1 0 3.098794 -0.222823 -1.441271 47 1 0 7.227963 -0.206452 1.273753 48 1 0 5.254344 0.419896 -2.480741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532007 4.239813 6.277807 0.000000 5 N 4.945819 3.359005 6.046697 2.975089 0.000000 6 N 2.557870 5.327362 8.662340 3.073590 4.833573 7 N 5.861027 4.480913 6.296032 2.843594 1.349866 8 N 7.011082 4.494422 5.887328 4.798607 2.184217 9 N 9.332587 12.795134 15.667415 9.445980 11.151722 10 C 3.792994 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549692 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824994 14 C 3.953193 4.167447 6.369390 2.794422 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279620 17 C 6.194918 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638747 19 C 6.511298 2.334948 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787853 3.381573 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037027 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607278 11.057440 5.101444 6.625327 25 C 6.977954 4.984503 6.169849 4.057932 2.082963 26 C 4.699758 8.691286 12.360060 6.455465 7.725948 27 C 4.959937 8.027160 10.980392 4.830917 6.755593 28 C 6.070184 9.959412 13.450744 7.374952 8.764903 29 C 6.275320 9.383560 12.189742 5.998237 7.919789 30 C 6.752023 10.275516 13.378082 7.182905 8.855986 31 C 8.175698 11.662270 14.629006 8.408544 10.105397 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250918 3.868824 7.398659 2.520908 2.072708 34 H 3.180733 2.292147 6.432465 3.337899 2.055079 35 H 4.378751 4.994739 6.932771 2.495477 5.172111 36 H 4.823061 3.999348 5.441046 3.070643 5.113312 37 H 3.908741 4.695661 7.048287 3.821494 5.900650 38 H 5.136574 4.527646 6.317996 0.971577 2.520435 39 H 6.388160 4.477819 4.487767 2.325220 3.903606 40 H 6.927743 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646002 2.965587 5.842206 4.860509 2.124513 43 H 2.444681 6.784658 11.051938 6.066715 6.573450 44 H 7.932852 5.979220 6.582488 4.657576 3.120406 45 H 4.431690 8.663914 12.603856 6.943626 7.931475 46 H 4.881840 7.407812 10.055038 3.920895 6.127561 47 H 6.771004 10.814735 14.443660 8.405946 9.653422 48 H 7.094601 9.859507 12.301046 6.166449 8.256730 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004662 2.252489 0.000000 9 N 7.585280 10.849556 12.931971 0.000000 10 C 3.196132 2.957058 4.400720 10.313255 0.000000 11 C 2.477244 4.453862 5.823878 10.000093 1.553948 12 C 3.552302 2.418760 3.593668 10.376169 1.543390 13 C 4.629817 3.287479 4.147084 11.734625 1.526369 14 C 2.979506 5.374466 6.881615 10.003655 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497831 4.074245 4.237536 12.850927 2.558710 17 C 5.430628 3.615932 4.528894 12.091675 2.539367 18 C 1.375108 6.043207 7.790774 6.845652 4.381685 19 C 6.820591 4.963915 4.700954 14.136327 3.846561 20 C 6.765710 4.583530 4.966755 13.437995 3.828483 21 C 6.058544 2.197211 1.319333 12.410388 3.519471 22 C 2.308199 6.444262 7.888271 7.757176 4.737671 23 C 7.342040 5.152947 5.027514 14.378009 4.311168 24 C 2.445796 6.799596 8.708883 5.379374 5.489851 25 C 6.488034 1.320565 1.351530 11.993225 4.057532 26 C 3.731521 7.950537 9.767521 4.820270 6.767903 27 C 2.814648 6.664943 8.758830 4.822745 5.556619 28 C 4.861066 8.834300 10.739959 3.501492 7.865025 29 C 4.195752 7.693153 9.828282 3.503690 6.846310 30 C 5.051555 8.723344 10.772348 2.586546 7.903953 31 C 6.444538 9.869363 11.943020 1.159134 9.221518 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983594 2.711940 4.198174 9.398798 2.148316 34 H 3.948008 3.294560 3.911826 10.978561 2.193775 35 H 2.718301 5.308205 7.079378 9.188230 2.805300 36 H 4.009938 5.448552 6.768672 10.943996 2.747713 37 H 3.225477 6.382628 7.832363 10.058916 3.485065 38 H 3.771869 2.024619 4.126165 9.658202 1.926766 39 H 5.186274 3.568067 4.906327 11.371185 2.703085 40 H 7.562352 5.763747 5.177806 14.987352 4.705402 41 H 7.497676 5.195361 5.611245 13.830289 4.698548 42 H 6.360677 3.221403 2.146714 12.972861 3.912056 43 H 3.347148 7.273250 8.611671 7.729907 5.745990 44 H 7.220651 2.096426 2.142850 12.235961 4.891906 45 H 4.092255 8.317174 9.970083 5.620736 7.052053 46 H 2.429820 5.952240 8.106637 5.641594 4.783918 47 H 5.825498 9.764317 11.602606 3.480167 8.838628 48 H 4.822833 7.866980 10.067278 3.484238 7.180193 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376081 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869309 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367907 22 C 3.902427 4.461881 6.132113 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508054 6.981463 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490046 6.151605 26 C 6.145261 6.625465 8.270998 6.570161 4.715963 27 C 5.181856 5.786570 6.988444 5.292993 4.101436 28 C 7.329151 7.760187 9.367132 7.627591 5.958359 29 C 6.539213 7.055040 8.251938 6.554665 5.483143 30 C 7.503372 7.952817 9.363891 7.625707 6.284007 31 C 8.874732 9.279156 10.659613 8.923502 7.692764 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157657 5.039498 3.415598 5.665196 6.461243 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750654 6.231083 5.504986 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334622 6.780214 8.538492 6.894191 4.845173 46 H 4.521984 5.207545 6.144327 4.512488 3.688532 47 H 8.268993 8.651638 10.348435 8.608258 6.854203 48 H 6.997462 7.504642 8.500751 6.866478 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188877 6.810075 4.132190 4.811311 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707100 1.466545 9.218337 9.076056 25 C 4.522074 4.152407 7.324301 5.119994 4.785252 26 C 9.082692 9.060443 2.503789 10.443885 10.427437 27 C 8.062446 7.476692 2.472041 9.353534 8.844234 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376126 8.636392 3.748345 10.648625 9.991173 30 C 10.406905 9.859904 4.259135 11.720181 11.229661 31 C 11.747966 11.072214 5.686526 13.045309 12.430076 32 H 2.760758 3.816054 4.307098 3.974603 4.780514 33 H 4.116628 4.454891 3.600494 5.440115 5.705876 34 H 2.947705 4.203569 4.620006 4.235614 5.206030 35 H 4.577519 3.790577 4.033220 5.596524 4.954524 36 H 3.410559 2.925403 5.315526 4.185841 3.783054 37 H 4.577638 4.560712 4.306407 5.530252 5.511777 38 H 3.955555 2.861756 4.878234 5.004391 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337456 4.694719 7.037927 4.003432 5.209354 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391183 4.668302 8.064581 5.860720 5.183906 45 H 9.207922 9.454702 2.733980 10.574560 10.798420 46 H 7.297929 6.518265 2.654316 8.542093 7.872332 47 H 11.200141 11.071679 4.642962 12.561960 12.449133 48 H 9.711858 8.716084 4.613208 10.926810 10.034000 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855571 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213781 8.082017 0.000000 26 C 8.894184 3.025432 11.029767 1.398348 9.194416 27 C 8.061331 3.762844 9.671652 1.398261 7.945363 28 C 9.963831 4.404580 12.121821 2.416876 10.058860 29 C 9.225588 4.943088 10.895419 2.416971 8.927078 30 C 10.118813 5.206623 12.066170 2.792830 9.941445 31 C 11.367659 6.610790 13.329290 4.220241 11.045793 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771056 6.090846 4.616641 3.878311 34 H 2.644687 4.384657 5.191431 5.897544 4.125513 35 H 6.310059 4.835076 5.723784 4.810860 6.487524 36 H 5.977611 5.788435 4.313067 6.336925 6.423139 37 H 6.866266 4.695710 5.916853 5.335824 7.509461 38 H 3.744256 5.583456 5.056317 5.568233 3.225019 39 H 4.677006 7.180479 3.364922 7.309979 4.235175 40 H 4.579956 8.490243 2.155678 9.945889 5.813360 41 H 5.646063 9.351301 2.135780 9.736808 5.299497 42 H 1.077184 6.804313 4.890063 8.198338 3.140979 43 H 7.494798 1.076210 9.760311 2.939979 8.429552 44 H 3.124942 8.495845 5.741656 8.693354 1.076915 45 H 9.011450 2.729676 11.279776 2.155525 9.531980 46 H 7.459914 4.019055 8.763179 2.137852 7.239061 47 H 10.810590 5.065862 13.112110 3.397103 10.963987 48 H 9.577618 5.880652 11.040686 3.397268 9.060465 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801118 6.111396 8.060215 7.485266 8.364350 33 H 5.683069 4.930840 6.780148 6.161299 6.991108 34 H 6.904072 6.389521 8.132987 7.699888 8.489145 35 H 6.154073 4.566845 7.078237 5.745392 6.907982 36 H 7.641032 6.261808 8.679116 7.487932 8.616830 37 H 6.509847 5.479130 7.585262 6.717491 7.680351 38 H 6.877187 5.237918 7.731417 6.311409 7.489395 39 H 8.691695 6.901286 9.567390 7.968601 9.250520 40 H 11.114510 10.187386 12.340976 11.509898 12.527419 41 H 11.112880 9.373156 12.032937 10.440333 11.731625 42 H 9.171240 8.561819 10.321331 9.782348 10.604345 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808533 8.415163 10.570419 9.286770 10.334997 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306419 3.327111 0.000000 34 H 9.856692 2.570083 1.773806 0.000000 35 H 8.143556 3.051623 4.220269 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521310 1.771463 37 H 8.978652 2.481899 4.887174 4.824644 1.768657 38 H 8.657706 4.021543 2.529933 3.476781 3.440753 39 H 10.394502 4.259548 4.486745 4.652162 3.443397 40 H 13.879121 4.514131 6.118355 4.702426 6.482705 41 H 12.867566 5.747765 6.554957 6.208622 5.499039 42 H 11.900107 4.686924 3.637227 2.543453 6.701525 43 H 6.622182 5.159573 4.588952 5.145645 5.893028 44 H 11.350348 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839149 5.867971 6.892913 6.635783 46 H 4.588670 5.532924 4.465445 5.913596 3.687770 47 H 2.665194 8.940581 7.656427 8.957677 8.102583 48 H 2.666931 8.006108 6.664028 8.250502 5.947624 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028819 4.587624 2.402013 0.000000 40 H 5.014953 6.205166 5.974232 4.938198 0.000000 41 H 4.424299 6.190694 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555044 5.339316 4.215651 43 H 6.831302 5.669613 6.558443 8.232410 9.326657 44 H 7.099122 8.263963 3.743659 4.595568 6.582402 45 H 7.974347 6.750585 7.385396 9.197514 11.157812 46 H 5.407382 4.835839 4.356439 5.888414 9.426298 47 H 9.672787 8.510445 8.749156 10.620537 13.244716 48 H 7.710262 7.102953 6.418311 7.943956 11.844289 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389994 7.450778 0.000000 44 H 5.499779 4.153195 9.282431 0.000000 45 H 11.556346 9.167813 2.261197 10.224020 0.000000 46 H 8.355392 8.021538 4.768572 7.681471 4.279781 47 H 13.081438 11.122964 4.704106 11.483397 2.451529 48 H 10.377535 10.221830 6.322815 9.308911 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688683113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3290353764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3322 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000450 -0.000003436 -0.000002030 2 9 0.000000206 -0.000003823 -0.000001282 3 9 0.000000457 -0.000000412 -0.000001640 4 8 -0.000000100 0.000001511 0.000000526 5 7 -0.000000500 -0.000001837 0.000002382 6 7 0.000000571 0.000000279 -0.000001329 7 7 -0.000001284 -0.000000198 0.000004135 8 7 -0.000001562 -0.000002216 0.000004733 9 7 -0.000000096 0.000005675 0.000001836 10 6 0.000000089 -0.000000310 -0.000000246 11 6 0.000000483 -0.000000702 -0.000002214 12 6 -0.000000450 -0.000001928 0.000001251 13 6 0.000000235 -0.000000392 -0.000000650 14 6 0.000000928 0.000001038 -0.000003459 15 6 0.000000232 -0.000001156 -0.000001673 16 6 0.000000146 -0.000002098 -0.000001192 17 6 0.000000081 0.000001324 -0.000000503 18 6 0.000000339 -0.000000571 -0.000000785 19 6 0.000000211 -0.000002161 -0.000001600 20 6 0.000000250 0.000001326 -0.000000692 21 6 -0.000001035 -0.000003393 0.000003584 22 6 0.000000262 -0.000002508 -0.000001601 23 6 0.000000344 -0.000000386 -0.000001385 24 6 0.000000100 0.000000721 -0.000000363 25 6 -0.000000995 -0.000000956 0.000005037 26 6 -0.000000020 0.000000106 -0.000000378 27 6 0.000000088 0.000002647 0.000000218 28 6 -0.000000036 0.000001353 0.000000288 29 6 0.000000009 0.000003942 0.000000684 30 6 0.000000072 0.000003312 0.000000780 31 6 -0.000000377 0.000004534 0.000001497 32 1 0.000000602 -0.000002040 -0.000002762 33 1 -0.000000528 -0.000001729 0.000001710 34 1 -0.000000322 -0.000003499 0.000000643 35 1 0.000000841 0.000002370 -0.000002805 36 1 0.000000997 0.000001361 -0.000003696 37 1 0.000001276 0.000000748 -0.000004805 38 1 -0.000000394 0.000001471 0.000001878 39 1 0.000000112 0.000002648 0.000000049 40 1 0.000000347 -0.000003508 -0.000001961 41 1 0.000000291 0.000002665 -0.000000566 42 1 -0.000001003 -0.000004726 0.000002902 43 1 0.000000101 -0.000003501 -0.000001407 44 1 -0.000001605 0.000000356 0.000006208 45 1 0.000000130 -0.000001381 -0.000000754 46 1 0.000000151 0.000003185 0.000000019 47 1 -0.000000063 0.000000843 0.000000332 48 1 -0.000000029 0.000005453 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001975 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 0.000000057 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= -1.73D-11 DEPred=-2.16D-12 R= 8.02D+00 Trust test= 8.02D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00143 0.00285 0.00330 0.00365 0.00590 Eigenvalues --- 0.00839 0.00953 0.01090 0.01510 0.01588 Eigenvalues --- 0.01807 0.01856 0.01931 0.02107 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02223 0.02227 Eigenvalues --- 0.02240 0.02247 0.02255 0.02281 0.02291 Eigenvalues --- 0.02304 0.02317 0.02322 0.02332 0.02422 Eigenvalues --- 0.02529 0.02645 0.02924 0.03132 0.04049 Eigenvalues --- 0.04931 0.05152 0.05576 0.05623 0.05679 Eigenvalues --- 0.05768 0.05904 0.06106 0.06373 0.06839 Eigenvalues --- 0.07872 0.08358 0.08612 0.09377 0.13005 Eigenvalues --- 0.15052 0.15349 0.15619 0.15991 0.16001 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16013 Eigenvalues --- 0.16027 0.16088 0.16262 0.16987 0.17384 Eigenvalues --- 0.18044 0.19373 0.20609 0.22072 0.22132 Eigenvalues --- 0.22352 0.23037 0.23302 0.24034 0.24150 Eigenvalues --- 0.24564 0.24891 0.24956 0.25029 0.25179 Eigenvalues --- 0.25233 0.25631 0.25969 0.26124 0.27794 Eigenvalues --- 0.28543 0.28767 0.29700 0.30645 0.32439 Eigenvalues --- 0.32811 0.33615 0.34257 0.34806 0.34976 Eigenvalues --- 0.35002 0.35131 0.35304 0.35377 0.35892 Eigenvalues --- 0.35919 0.35949 0.35997 0.36044 0.36111 Eigenvalues --- 0.36145 0.36220 0.36476 0.36550 0.36618 Eigenvalues --- 0.37286 0.41552 0.42228 0.42928 0.43464 Eigenvalues --- 0.43786 0.44438 0.45050 0.46224 0.47008 Eigenvalues --- 0.47096 0.47307 0.47863 0.48130 0.48425 Eigenvalues --- 0.49050 0.49409 0.49992 0.51436 0.53099 Eigenvalues --- 0.53802 0.54666 0.55831 0.57341 0.60709 Eigenvalues --- 0.63934 0.66600 1.29127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.59668181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42862076D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 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D101 -3.13761 -0.00000 0.00000 -0.00001 -0.00001 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01254 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00001 0.00001 3.13854 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13089 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.742260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591572 2.605000 2 9 0 -3.552949 -0.920514 1.743577 3 9 0 -6.929914 -0.948433 -1.487266 4 8 0 -0.781898 0.294451 -1.226466 5 7 0 -2.161086 1.985831 0.795469 6 7 0 1.557133 -1.052887 0.243434 7 7 0 -1.950213 2.721904 -0.316226 8 7 0 -3.767463 3.465793 0.787375 9 7 0 8.635645 0.817307 -1.739876 10 6 0 -1.499679 -0.194206 -0.122497 11 6 0 -0.867832 -1.558406 0.270545 12 6 0 -1.360746 0.809223 1.041926 13 6 0 -2.968094 -0.399472 -0.485020 14 6 0 -0.773096 -2.485056 -0.938228 15 6 0 0.485786 -1.379671 0.890905 16 6 0 -3.928625 -0.755526 0.453818 17 6 0 -3.409837 -0.237349 -1.795166 18 6 0 2.648449 -0.944531 1.073019 19 6 0 -5.262023 -0.945860 0.152853 20 6 0 -4.739052 -0.419153 -2.150587 21 6 0 -3.254340 2.433085 1.428357 22 6 0 2.387836 -1.199210 2.391992 23 6 0 -5.642910 -0.770321 -1.165523 24 6 0 3.942560 -0.573190 0.491523 25 6 0 -2.938457 3.596722 -0.271983 26 6 0 5.117085 -0.565914 1.250348 27 6 0 4.007963 -0.215596 -0.858655 28 6 0 6.324076 -0.207994 0.682074 29 6 0 5.210769 0.143132 -1.437279 30 6 0 6.377889 0.149708 -0.668863 31 6 0 7.623624 0.518248 -1.260326 32 1 0 -1.528110 -1.995592 1.020867 33 1 0 -0.314417 1.100784 1.115816 34 1 0 -1.681980 0.381159 1.986618 35 1 0 -0.089562 -2.061759 -1.669599 36 1 0 -1.750869 -2.614169 -1.399450 37 1 0 -0.400381 -3.461536 -0.634144 38 1 0 -1.004133 1.236162 -1.314517 39 1 0 -2.679870 0.031826 -2.543805 40 1 0 -5.973352 -1.216830 0.917356 41 1 0 -5.075826 -0.292572 -3.168453 42 1 0 -3.625363 1.984658 2.334770 43 1 0 3.061755 -1.176661 3.230773 44 1 0 -3.056526 4.353992 -1.028520 45 1 0 5.093213 -0.849545 2.293166 46 1 0 3.098841 -0.223007 -1.441330 47 1 0 7.227947 -0.206302 1.273787 48 1 0 5.254399 0.419665 -2.480808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.531986 4.239814 6.277808 0.000000 5 N 4.945792 3.359022 6.046694 2.975088 0.000000 6 N 2.557870 5.327372 8.662344 3.073596 4.833601 7 N 5.860993 4.480933 6.296041 2.843595 1.349866 8 N 7.011059 4.494444 5.887315 4.798601 2.184217 9 N 9.332588 12.795166 15.667427 9.446009 11.151807 10 C 3.792979 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128352 6.341199 2.383591 3.809155 12 C 3.549667 2.879246 6.364102 2.397011 1.444192 13 C 4.968294 2.362242 4.123332 2.410545 2.824993 14 C 3.953205 4.167428 6.369384 2.794426 4.992098 15 C 1.745063 4.153222 7.799632 2.982108 4.282714 16 C 5.203662 1.353452 3.579491 3.718561 3.279628 17 C 6.194914 3.606923 3.604356 2.740857 3.635010 18 C 2.534962 6.237592 9.914641 4.311611 5.638765 19 C 6.511299 2.334948 2.339200 4.848960 4.315504 20 C 7.345606 4.101551 2.349470 4.125809 4.594464 21 C 5.787834 3.381591 5.783197 4.211273 1.340071 22 C 1.711849 5.982561 10.096138 5.037011 5.778067 23 C 7.454661 3.585159 1.338515 4.976635 4.854376 24 C 3.973770 7.607294 11.057446 5.101450 6.625365 25 C 6.977923 4.984527 6.169852 4.057929 2.082963 26 C 4.699757 8.691289 12.360058 6.455450 7.725936 27 C 4.959939 8.027198 10.980408 4.830963 6.755706 28 C 6.070183 9.959422 13.450744 7.374946 8.764912 29 C 6.275322 9.383600 12.189758 5.998283 7.919908 30 C 6.752024 10.275543 13.378091 7.182925 8.856054 31 C 8.175699 11.662300 14.629016 8.408568 10.105475 32 H 2.792027 2.403763 6.047045 3.294182 4.037721 33 H 3.250878 3.868826 7.398657 2.520912 2.072707 34 H 3.180718 2.292148 6.432456 3.337900 2.055079 35 H 4.378761 4.994723 6.932760 2.495480 5.172113 36 H 4.823071 3.999322 5.441037 3.070651 5.113310 37 H 3.908764 4.695640 7.048283 3.821496 5.900650 38 H 5.136543 4.527654 6.318004 0.971577 2.520433 39 H 6.388155 4.477819 4.487767 2.325221 3.903591 40 H 6.927745 2.574645 2.601779 5.816455 4.980489 41 H 8.293885 5.180879 2.587313 4.749076 5.422131 42 H 5.645992 2.965599 5.842177 4.860504 2.124513 43 H 2.444680 6.784664 11.051942 6.066697 6.573440 44 H 7.932819 5.979245 6.582498 4.657574 3.120407 45 H 4.431688 8.663902 12.603849 6.943592 7.931412 46 H 4.881845 7.407864 10.055062 3.920977 6.127729 47 H 6.771002 10.814736 14.443656 8.405928 9.653402 48 H 7.094604 9.859558 12.301069 6.166517 8.256893 6 7 8 9 10 6 N 0.000000 7 N 5.183025 0.000000 8 N 7.004689 2.252489 0.000000 9 N 7.585280 10.849638 12.932075 0.000000 10 C 3.196144 2.957061 4.400717 10.313286 0.000000 11 C 2.477244 4.453864 5.823878 10.000094 1.553948 12 C 3.552332 2.418760 3.593668 10.376238 1.543390 13 C 4.629825 3.287486 4.147078 11.734649 1.526369 14 C 2.979497 5.374470 6.881609 10.003632 2.537978 15 C 1.293751 4.920790 6.448207 8.841263 2.524754 16 C 5.497838 4.074261 4.237543 12.850952 2.558710 17 C 5.430634 3.615930 4.528872 12.091691 2.539367 18 C 1.375108 6.043214 7.790795 6.845653 4.381690 19 C 6.820597 4.963931 4.700958 14.136348 3.846561 20 C 6.765715 4.583530 4.966731 13.438007 3.828483 21 C 6.058575 2.197211 1.319333 12.410487 3.519467 22 C 2.308198 6.444242 7.888267 7.757177 4.737664 23 C 7.342045 5.152956 5.027502 14.378024 4.311169 24 C 2.445797 6.799624 8.708925 5.379374 5.489865 25 C 6.488055 1.320565 1.351530 11.993319 4.057532 26 C 3.731525 7.950510 9.767508 4.820270 6.767898 27 C 2.814645 6.665058 8.758955 4.822746 5.556663 28 C 4.861069 8.834294 10.739970 3.501491 7.865028 29 C 4.195750 7.693276 9.828419 3.503691 6.846354 30 C 5.051555 8.723407 10.772429 2.586546 7.903978 31 C 6.444538 9.869436 11.943114 1.159134 9.221545 32 H 3.318406 4.921460 5.907280 10.901193 2.133796 33 H 2.983630 2.711938 4.198175 9.398880 2.148317 34 H 3.948042 3.294560 3.911827 10.978633 2.193774 35 H 2.718294 5.308209 7.079373 9.188209 2.805300 36 H 4.009931 5.448559 6.768663 10.943975 2.747713 37 H 3.225460 6.382631 7.832359 10.058872 3.485065 38 H 3.771875 2.024619 4.126161 9.658244 1.926766 39 H 5.186280 3.568057 4.906297 11.371199 2.703086 40 H 7.562358 5.763766 5.177818 14.987375 4.705402 41 H 7.497680 5.195356 5.611212 13.830296 4.698548 42 H 6.360710 3.221403 2.146714 12.972963 3.912051 43 H 3.347148 7.273227 8.611666 7.729910 5.745982 44 H 7.220669 2.096426 2.142850 12.236055 4.891907 45 H 4.092262 8.317092 9.970012 5.620734 7.052030 46 H 2.429813 5.952420 8.106818 5.641594 4.783987 47 H 5.825501 9.764279 11.602583 3.480166 8.838620 48 H 4.822829 7.867157 10.067468 3.484239 7.180253 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525090 0.000000 14 C 1.526036 3.888266 3.061547 0.000000 15 C 1.499691 2.867707 3.844899 2.480401 0.000000 16 C 3.169646 3.064035 1.389536 3.858293 4.479690 17 C 3.531875 3.652831 1.392085 3.569163 4.867828 18 C 3.658557 4.376101 5.854070 4.257382 2.213510 19 C 4.438240 4.369293 2.442852 4.869296 5.811214 20 C 4.705966 4.807702 2.431211 4.633203 6.121454 21 C 4.792489 2.524274 3.430209 5.995449 5.367915 22 C 3.902427 4.461877 6.132110 4.768151 2.429738 23 C 5.048241 5.069982 2.784825 5.167888 6.493159 24 C 4.915217 5.508091 6.981473 5.285531 3.572004 25 C 5.581861 3.462035 4.001979 6.490046 6.151605 26 C 6.145265 6.625462 8.270994 6.570176 4.715966 27 C 5.181854 5.786666 6.988476 5.292949 4.101435 28 C 7.329154 7.760200 9.367134 7.627597 5.958361 29 C 6.539212 7.055136 8.251971 6.554622 5.483142 30 C 7.503373 7.952876 9.363909 7.625689 6.284008 31 C 8.874732 9.279220 10.659634 8.923480 7.692765 32 H 1.090909 2.809883 2.624662 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157851 2.616021 34 H 2.714711 1.085759 2.893522 4.194756 3.000053 35 H 2.150169 4.148592 3.528792 1.086877 2.711540 36 H 2.164087 4.222810 2.687508 1.088777 3.431084 37 H 2.158443 4.687312 3.998952 1.088529 2.728594 38 H 3.215682 2.421213 2.687100 3.747324 3.731800 39 H 3.705791 3.898961 2.123131 3.542366 4.879645 40 H 5.157652 5.039498 3.415598 5.665179 6.461244 41 H 5.579987 5.722155 3.413908 5.319245 6.970775 42 H 4.941488 2.860347 3.750640 6.231074 5.504998 43 H 4.934605 5.319144 7.125323 5.813652 3.485945 44 H 6.436956 4.441599 4.785251 7.210740 7.007643 45 H 6.334630 6.780169 8.538475 6.894229 4.845179 46 H 4.521979 5.207684 6.144377 4.512413 3.688529 47 H 8.268997 8.651630 10.348429 8.608276 6.854205 48 H 6.997458 7.504769 8.500797 6.866415 6.111115 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608860 6.740135 0.000000 19 C 1.380129 2.779812 7.963810 0.000000 20 C 2.748248 1.387872 8.077303 2.420073 0.000000 21 C 3.401709 4.188854 6.810101 4.132187 4.811286 22 C 6.622013 7.215988 1.368383 7.974852 8.487405 23 C 2.358232 2.380572 8.589997 1.383476 1.382255 24 C 7.873387 7.707106 1.466545 9.218347 9.076060 25 C 4.522089 4.152396 7.324311 5.120009 4.785243 26 C 9.082691 9.060437 2.503789 10.443885 10.427432 27 C 8.062477 7.476716 2.472042 9.353559 8.844252 28 C 10.269847 10.044234 3.769026 11.621626 11.421968 29 C 9.376159 8.636417 3.748345 10.648652 9.991192 30 C 10.406925 9.859916 4.259135 11.720197 11.229670 31 C 11.747989 11.072228 5.686527 13.045327 12.430086 32 H 2.760757 3.816065 4.307098 3.974606 4.780526 33 H 4.116628 4.454889 3.600516 5.440115 5.705873 34 H 2.947700 4.203561 4.620036 4.235608 5.206020 35 H 4.577505 3.790576 4.033219 5.596509 4.954519 36 H 3.410539 2.925412 5.315524 4.185821 3.783059 37 H 4.577625 4.560720 4.306400 5.530239 5.511783 38 H 3.955564 2.861760 4.878227 5.004400 4.169976 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627505 1.078833 3.401773 41 H 3.827695 2.159742 8.836264 3.390063 1.079579 42 H 3.337448 4.694692 7.037960 4.003417 5.209322 43 H 7.533541 8.247658 2.209210 8.877619 9.507125 44 H 5.391202 4.668296 8.064586 5.860740 5.183902 45 H 9.207909 9.454687 2.733981 10.574551 10.798408 46 H 7.297975 6.518304 2.654317 8.542129 7.872362 47 H 11.200138 11.071670 4.642961 12.561957 12.449124 48 H 9.711901 8.716121 4.613208 10.926845 10.034028 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763958 8.793904 0.000000 24 C 7.855618 2.533940 9.729640 0.000000 25 C 2.084465 7.646381 5.213784 8.082049 0.000000 26 C 8.894181 3.025429 11.029765 1.398348 9.194390 27 C 8.061451 3.762847 9.671672 1.398261 7.945484 28 C 9.963849 4.404578 12.121822 2.416877 10.058857 29 C 9.225716 4.943092 10.895439 2.416971 8.927211 30 C 10.118893 5.206624 12.066181 2.792831 9.941515 31 C 11.367749 6.610792 13.329303 4.220242 11.045876 32 H 4.770650 4.224789 4.818005 5.677294 5.910544 33 H 3.242817 3.771043 6.090844 4.616685 3.878310 34 H 2.644687 4.384666 5.191422 5.897588 4.125514 35 H 6.310054 4.835081 5.723773 4.810852 6.487523 36 H 5.977599 5.788439 4.313059 6.336917 6.423139 37 H 6.866262 4.695719 5.916849 5.335805 7.509461 38 H 3.744251 5.583431 5.056325 5.568241 3.225017 39 H 4.676979 7.180473 3.364922 7.309983 4.235153 40 H 4.579959 8.490249 2.155679 9.945900 5.813381 41 H 5.646032 9.351299 2.135780 9.736810 5.299480 42 H 1.077185 6.804326 4.890037 8.198391 3.140979 43 H 7.494800 1.076210 9.760313 2.939980 8.429533 44 H 3.124942 8.495825 5.741666 8.693381 1.076914 45 H 9.011393 2.729670 11.279767 2.155526 9.531894 46 H 7.460083 4.019062 8.763209 2.137852 7.239245 47 H 10.810578 5.065859 13.112105 3.397103 10.963949 48 H 9.577791 5.880657 11.040715 3.397269 9.060656 26 27 28 29 30 26 C 0.000000 27 C 2.408478 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801122 6.111391 8.060217 7.485260 8.364348 33 H 5.683062 4.930959 6.780163 6.161418 6.991179 34 H 6.904081 6.389613 8.133011 7.699982 8.489207 35 H 6.154089 4.566800 7.078245 5.745348 6.907965 36 H 7.641045 6.261770 8.679122 7.487894 8.616814 37 H 6.509867 5.479054 7.585268 6.717415 7.680315 38 H 6.877159 5.237988 7.731404 6.311481 7.489426 39 H 8.691686 6.901309 9.567385 7.968625 9.250530 40 H 11.114512 10.187411 12.340982 11.509925 12.527437 41 H 11.112873 9.373170 12.032933 10.440347 11.731630 42 H 9.171248 8.561936 10.321359 9.782475 10.604428 43 H 2.918815 4.306087 4.251696 5.305736 5.288021 44 H 9.808499 8.415284 10.570409 9.286905 10.335064 45 H 1.080966 3.393175 2.126553 3.862053 3.379722 46 H 3.381719 1.079846 3.861503 2.143436 3.389362 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761017 0.000000 33 H 8.306497 3.327102 0.000000 34 H 9.856759 2.570077 1.773806 0.000000 35 H 8.143536 3.051623 4.220281 4.676704 0.000000 36 H 9.884964 2.508026 4.710714 4.521304 1.771463 37 H 8.978610 2.481899 4.887178 4.824644 1.768657 38 H 8.657743 4.021543 2.529931 3.476780 3.440757 39 H 10.394514 4.259561 4.486743 4.652155 3.443405 40 H 13.879141 4.514130 6.118355 4.702421 6.482687 41 H 12.867572 5.747780 6.554954 6.208611 5.499038 42 H 11.900201 4.686919 3.637231 2.543454 6.701519 43 H 6.622185 5.159572 4.588936 5.145653 5.893033 44 H 11.350430 6.844944 4.764526 5.173378 7.097586 45 H 4.571777 6.839158 5.867912 6.892884 6.635821 46 H 4.588669 5.532914 4.465618 5.913721 3.687686 47 H 2.665194 8.940585 7.656414 8.957681 8.102603 48 H 2.666931 8.006099 6.664183 8.250620 5.947558 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922993 4.784954 0.000000 39 H 3.028841 4.587641 2.402014 0.000000 40 H 5.014929 6.205148 5.974242 4.938198 0.000000 41 H 4.424310 6.190705 4.727874 2.497203 4.284116 42 H 6.213480 6.991136 4.555040 5.339288 4.215642 43 H 6.831306 5.669623 6.558416 8.232402 9.326664 44 H 7.099126 8.263964 3.743658 4.595549 6.582428 45 H 7.974382 6.750646 7.385335 9.197496 11.157805 46 H 5.407319 4.835718 4.356564 5.888454 9.426334 47 H 9.672805 8.510472 8.749123 10.620525 13.244716 48 H 7.710205 7.102846 6.418421 7.943992 11.844325 41 42 43 44 45 41 H 0.000000 42 H 6.129852 0.000000 43 H 10.389992 7.450792 0.000000 44 H 5.499767 4.153196 9.282406 0.000000 45 H 11.556334 9.167770 2.261180 10.223925 0.000000 46 H 8.355416 8.021697 4.768582 7.681658 4.279781 47 H 13.081428 11.122964 4.704099 11.483348 2.451527 48 H 10.377557 10.221994 6.322824 9.309111 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477897 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891838 0.0624332 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3676228291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3277898957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2807 2614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2374 715. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000182 -0.000003481 -0.000002245 2 9 0.000000053 -0.000003746 -0.000001585 3 9 0.000000289 -0.000000441 -0.000001672 4 8 0.000000033 0.000001528 0.000000523 5 7 -0.000001447 -0.000001955 0.000003238 6 7 -0.000000010 0.000000080 -0.000001184 7 7 -0.000000364 -0.000000522 0.000003704 8 7 -0.000001011 -0.000002951 0.000005185 9 7 -0.000000465 0.000005617 0.000001931 10 6 -0.000000149 -0.000000605 -0.000000030 11 6 0.000000542 -0.000000692 -0.000002090 12 6 -0.000000374 -0.000001958 0.000001251 13 6 -0.000000043 -0.000000332 -0.000000732 14 6 0.000000936 0.000001078 -0.000003433 15 6 0.000000749 -0.000000991 -0.000001754 16 6 0.000000249 -0.000002114 -0.000001110 17 6 0.000000405 0.000001263 -0.000000126 18 6 -0.000000170 -0.000000558 -0.000001498 19 6 0.000000544 -0.000002122 -0.000001335 20 6 0.000000206 0.000001320 -0.000000830 21 6 -0.000000879 -0.000003050 0.000003351 22 6 0.000000257 -0.000002632 -0.000000964 23 6 0.000000311 -0.000000382 -0.000001389 24 6 0.000000270 0.000000775 -0.000000512 25 6 -0.000002027 -0.000000392 0.000005166 26 6 0.000000367 0.000000085 -0.000000210 27 6 0.000000103 0.000002802 -0.000000188 28 6 0.000000029 0.000001329 0.000000144 29 6 0.000000092 0.000003994 0.000000872 30 6 -0.000000156 0.000003300 0.000000685 31 6 0.000000097 0.000004619 0.000001451 32 1 0.000000655 -0.000002033 -0.000002859 33 1 -0.000000519 -0.000001652 0.000001701 34 1 -0.000000253 -0.000003386 0.000000406 35 1 0.000000808 0.000002335 -0.000002787 36 1 0.000001050 0.000001360 -0.000003667 37 1 0.000001271 0.000000802 -0.000004842 38 1 -0.000000457 0.000001507 0.000001810 39 1 0.000000124 0.000002650 -0.000000007 40 1 0.000000329 -0.000003490 -0.000002008 41 1 0.000000242 0.000002665 -0.000000652 42 1 -0.000000806 -0.000004512 0.000002397 43 1 0.000000337 -0.000003470 -0.000001163 44 1 -0.000001505 0.000000345 0.000006104 45 1 0.000000082 -0.000001486 -0.000000651 46 1 0.000000116 0.000003212 0.000000107 47 1 -0.000000043 0.000000802 0.000000334 48 1 -0.000000052 0.000005486 0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000001982 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 0.000000112 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= 5.09D-11 DEPred=-2.74D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00192 0.00259 0.00334 0.00386 0.00582 Eigenvalues --- 0.00839 0.00943 0.01089 0.01513 0.01584 Eigenvalues --- 0.01784 0.01860 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02206 0.02223 0.02227 Eigenvalues --- 0.02240 0.02246 0.02255 0.02282 0.02290 Eigenvalues --- 0.02303 0.02317 0.02322 0.02333 0.02422 Eigenvalues --- 0.02529 0.02622 0.02932 0.03127 0.04043 Eigenvalues --- 0.04931 0.05170 0.05571 0.05625 0.05680 Eigenvalues --- 0.05765 0.05923 0.06125 0.06384 0.06853 Eigenvalues --- 0.07878 0.08359 0.08580 0.09382 0.12980 Eigenvalues --- 0.14793 0.15271 0.15603 0.15990 0.16001 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16012 Eigenvalues --- 0.16029 0.16094 0.16269 0.16999 0.17338 Eigenvalues --- 0.17996 0.19451 0.20793 0.21911 0.22075 Eigenvalues --- 0.22324 0.23029 0.23280 0.24013 0.24174 Eigenvalues --- 0.24555 0.24882 0.24946 0.25031 0.25186 Eigenvalues --- 0.25251 0.25650 0.25945 0.26180 0.27790 Eigenvalues --- 0.28588 0.28700 0.29734 0.30680 0.32401 Eigenvalues --- 0.32858 0.33610 0.34263 0.34802 0.34976 Eigenvalues --- 0.34998 0.35128 0.35309 0.35376 0.35897 Eigenvalues --- 0.35915 0.35949 0.35994 0.36044 0.36143 Eigenvalues --- 0.36165 0.36227 0.36483 0.36554 0.36670 Eigenvalues --- 0.37325 0.41538 0.42293 0.42926 0.43356 Eigenvalues --- 0.43757 0.44031 0.45013 0.46208 0.46872 Eigenvalues --- 0.47090 0.47303 0.47843 0.48158 0.48414 Eigenvalues --- 0.49076 0.49433 0.50024 0.51505 0.53245 Eigenvalues --- 0.53893 0.54781 0.55670 0.57274 0.60711 Eigenvalues --- 0.63870 0.66543 1.29198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.58771486D-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: 0.34289 0.65711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 0.00000 2.26976 A6 1.95538 -0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 -0.00000 0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 -0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 -0.00000 0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 0.00000 2.04785 A41 2.16018 0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 0.00000 2.05676 A44 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 -0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 0.00000 -0.00000 0.00000 -0.00000 2.24988 A60 2.06792 0.00000 -0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 -0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 -0.00000 0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00547 -0.00000 -0.00000 0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 -0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 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0.00000 0.00000 1.25175 D44 -0.85138 -0.00000 0.00000 0.00000 0.00000 -0.85137 D45 -0.83477 0.00000 0.00000 0.00000 0.00000 -0.83476 D46 -2.91706 0.00000 0.00000 0.00000 0.00000 -2.91705 D47 1.26300 0.00000 0.00000 0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00001 0.00000 0.00001 -3.03353 D49 0.11020 0.00000 0.00001 0.00000 0.00001 0.11021 D50 1.19109 0.00000 0.00001 0.00000 0.00001 1.19110 D51 -1.94836 0.00000 0.00001 0.00000 0.00001 -1.94835 D52 -0.92966 -0.00000 0.00001 0.00000 0.00001 -0.92965 D53 2.21408 -0.00000 0.00001 0.00000 0.00001 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 0.00000 -0.96995 D56 -3.06615 0.00000 0.00000 -0.00000 0.00000 -3.06615 D57 -1.03558 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 -0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05300 -0.00000 0.00000 -0.00000 -0.00000 1.05300 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 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0.00000 0.00000 0.00000 -3.13549 D81 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D82 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00652 -0.00000 0.00000 -0.00000 0.00000 -0.00651 D85 0.00403 -0.00000 -0.00000 -0.00000 -0.00000 0.00403 D86 -3.13596 0.00000 0.00001 0.00000 0.00001 -3.13595 D87 3.14004 -0.00000 -0.00001 -0.00000 -0.00001 3.14003 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03557 0.00000 0.00005 0.00000 0.00005 -3.03552 D90 0.10627 0.00000 0.00005 0.00000 0.00005 0.10632 D91 0.11181 0.00000 0.00006 -0.00000 0.00006 0.11187 D92 -3.02954 0.00000 0.00006 0.00000 0.00006 -3.02948 D93 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 -0.00000 0.00000 0.00000 -0.00115 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D102 0.01254 0.00000 0.00001 0.00000 0.00001 0.01255 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00001 0.00000 0.00001 -3.12929 D105 3.13854 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00282 D108 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.13089 0.00000 -0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.509949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591598 2.605001 2 9 0 -3.552946 -0.920476 1.743589 3 9 0 -6.929921 -0.948428 -1.487243 4 8 0 -0.781898 0.294424 -1.226483 5 7 0 -2.161065 1.985833 0.795443 6 7 0 1.557127 -1.052894 0.243438 7 7 0 -1.950203 2.721889 -0.316266 8 7 0 -3.767429 3.465810 0.787355 9 7 0 8.635625 0.817369 -1.739857 10 6 0 -1.499676 -0.194217 -0.122505 11 6 0 -0.867837 -1.558416 0.270548 12 6 0 -1.360729 0.809224 1.041906 13 6 0 -2.968095 -0.399477 -0.485020 14 6 0 -0.773104 -2.485076 -0.938217 15 6 0 0.485781 -1.379684 0.890909 16 6 0 -3.928625 -0.755507 0.453829 17 6 0 -3.409840 -0.237376 -1.795166 18 6 0 2.648444 -0.944544 1.073022 19 6 0 -5.262025 -0.945836 0.152871 20 6 0 -4.739057 -0.419177 -2.150581 21 6 0 -3.254304 2.433107 1.428343 22 6 0 2.387834 -1.199234 2.391994 23 6 0 -5.642915 -0.770319 -1.165508 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938439 3.596717 -0.272020 26 6 0 5.117089 -0.565979 1.250337 27 6 0 4.007942 -0.215521 -0.858630 28 6 0 6.324077 -0.208043 0.682067 29 6 0 5.210745 0.143223 -1.437250 30 6 0 6.377876 0.149738 -0.668850 31 6 0 7.623607 0.518296 -1.260309 32 1 0 -1.528118 -1.995594 1.020873 33 1 0 -0.314398 1.100780 1.115784 34 1 0 -1.681958 0.381172 1.986605 35 1 0 -0.089566 -2.061789 -1.669590 36 1 0 -1.750877 -2.614188 -1.399440 37 1 0 -0.400394 -3.461555 -0.634126 38 1 0 -1.004134 1.236134 -1.314546 39 1 0 -2.679873 0.031780 -2.543813 40 1 0 -5.973354 -1.216787 0.917381 41 1 0 -5.075833 -0.292612 -3.168449 42 1 0 -3.625317 1.984696 2.334767 43 1 0 3.061753 -1.176686 3.230775 44 1 0 -3.056514 4.353976 -1.028566 45 1 0 5.093227 -0.849675 2.293138 46 1 0 3.098811 -0.222886 -1.441292 47 1 0 7.227957 -0.206401 1.273766 48 1 0 5.254364 0.419817 -2.480763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532000 4.239814 6.277808 0.000000 5 N 4.945809 3.359010 6.046696 2.975089 0.000000 6 N 2.557870 5.327366 8.662341 3.073593 4.833583 7 N 5.861016 4.480916 6.296031 2.843593 1.349866 8 N 7.011072 4.494429 5.887329 4.798607 2.184217 9 N 9.332587 12.795146 15.667421 9.445991 11.151751 10 C 3.792988 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549683 2.879242 6.364105 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953197 4.167443 6.369389 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982113 4.282711 16 C 5.203663 1.353452 3.579491 3.718561 3.279621 17 C 6.194915 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237586 9.914638 4.311614 5.638753 19 C 6.511297 2.334947 2.339200 4.848959 4.315500 20 C 7.345606 4.101551 2.349470 4.125808 4.594472 21 C 5.787844 3.381580 5.783215 4.211278 1.340071 22 C 1.711849 5.982558 10.096135 5.037022 5.778071 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607284 11.057443 5.101447 6.625340 25 C 6.977943 4.984508 6.169849 4.057932 2.082963 26 C 4.699757 8.691287 12.360059 6.455461 7.725943 27 C 4.959938 8.027174 10.980399 4.830934 6.755632 28 C 6.070183 9.959416 13.450745 7.374952 8.764906 29 C 6.275321 9.383574 12.189749 5.998254 7.919830 30 C 6.752023 10.275526 13.378086 7.182913 8.856009 31 C 8.175698 11.662281 14.629011 8.408554 10.105424 32 H 2.792026 2.403773 6.047039 3.294182 4.037722 33 H 3.250904 3.868825 7.398659 2.520909 2.072708 34 H 3.180727 2.292147 6.432463 3.337899 2.055079 35 H 4.378755 4.994736 6.932768 2.495477 5.172111 36 H 4.823065 3.999343 5.441044 3.070645 5.113312 37 H 3.908749 4.695657 7.048286 3.821494 5.900650 38 H 5.136565 4.527648 6.317997 0.971577 2.520435 39 H 6.388157 4.477819 4.487767 2.325220 3.903602 40 H 6.927743 2.574645 2.601779 5.816454 4.980482 41 H 8.293884 5.180879 2.587313 4.749076 5.422142 42 H 5.645995 2.965595 5.842207 4.860510 2.124513 43 H 2.444681 6.784660 11.051939 6.066710 6.573446 44 H 7.932841 5.979224 6.582488 4.657575 3.120406 45 H 4.431689 8.663909 12.603854 6.943615 7.931453 46 H 4.881842 7.407831 10.055048 3.920925 6.127619 47 H 6.771003 10.814735 14.443659 8.405941 9.653414 48 H 7.094602 9.859525 12.301056 6.166474 8.256786 6 7 8 9 10 6 N 0.000000 7 N 5.183013 0.000000 8 N 7.004672 2.252489 0.000000 9 N 7.585280 10.849588 12.932006 0.000000 10 C 3.196137 2.957058 4.400721 10.313266 0.000000 11 C 2.477244 4.453862 5.823880 10.000093 1.553948 12 C 3.552312 2.418760 3.593668 10.376192 1.543390 13 C 4.629821 3.287478 4.147085 11.734634 1.526369 14 C 2.979502 5.374465 6.881615 10.003647 2.537978 15 C 1.293751 4.920792 6.448204 8.841262 2.524754 16 C 5.497834 4.074247 4.237540 12.850936 2.558710 17 C 5.430630 3.615929 4.528893 12.091681 2.539367 18 C 1.375108 6.043212 7.790780 6.845653 4.381687 19 C 6.820594 4.963916 4.700958 14.136335 3.846561 20 C 6.765712 4.583527 4.966754 13.438000 3.828483 21 C 6.058554 2.197211 1.319333 12.410420 3.519471 22 C 2.308199 6.444257 7.888268 7.757176 4.737669 23 C 7.342042 5.152946 5.027516 14.378015 4.311168 24 C 2.445797 6.799608 8.708896 5.379374 5.489857 25 C 6.488042 1.320565 1.351530 11.993260 4.057532 26 C 3.731523 7.950531 9.767514 4.820270 6.767901 27 C 2.814648 6.664985 8.758873 4.822745 5.556635 28 C 4.861067 8.834301 10.739961 3.501491 7.865026 29 C 4.195752 7.693198 9.828329 3.503690 6.846326 30 C 5.051555 8.723369 10.772375 2.586546 7.903962 31 C 6.444538 9.869391 11.943051 1.159134 9.221528 32 H 3.318407 4.921458 5.907282 10.901195 2.133795 33 H 2.983606 2.711940 4.198173 9.398825 2.148316 34 H 3.948018 3.294560 3.911826 10.978583 2.193774 35 H 2.718299 5.308204 7.079378 9.188223 2.805300 36 H 4.009935 5.448552 6.768672 10.943989 2.747713 37 H 3.225470 6.382627 7.832364 10.058900 3.485065 38 H 3.771873 2.024618 4.126165 9.658220 1.926766 39 H 5.186276 3.568063 4.906324 11.371191 2.703085 40 H 7.562355 5.763749 5.177811 14.987361 4.705402 41 H 7.497677 5.195357 5.611242 13.830293 4.698548 42 H 6.360687 3.221403 2.146714 12.972891 3.912058 43 H 3.347148 7.273245 8.611666 7.729908 5.745987 44 H 7.220659 2.096426 2.142850 12.235997 4.891906 45 H 4.092257 8.317149 9.970056 5.620736 7.052045 46 H 2.429818 5.952304 8.106700 5.641594 4.783942 47 H 5.825499 9.764307 11.602596 3.480167 8.838626 48 H 4.822832 7.867043 10.067344 3.484238 7.180214 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858304 4.479689 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376087 5.854067 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869306 5.811213 20 C 4.705962 4.807706 2.431211 4.633201 6.121451 21 C 4.792491 2.524273 3.430219 5.995456 5.367909 22 C 3.902427 4.461879 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167892 6.493157 24 C 4.915216 5.508066 6.981467 5.285537 3.572003 25 C 5.581861 3.462035 4.001976 6.490046 6.151606 26 C 6.145263 6.625463 8.270997 6.570166 4.715964 27 C 5.181856 5.786603 6.988456 5.292978 4.101436 28 C 7.329152 7.760190 9.367133 7.627593 5.958360 29 C 6.539213 7.055072 8.251951 6.554651 5.483143 30 C 7.503373 7.952837 9.363898 7.625701 6.284008 31 C 8.874732 9.279177 10.659622 8.923494 7.692764 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714710 1.085759 2.893526 4.194757 3.000043 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747320 3.731807 39 H 3.705783 3.898966 2.123131 3.542354 4.879643 40 H 5.157656 5.039498 3.415598 5.665193 6.461244 41 H 5.579981 5.722161 3.413909 5.319239 6.970772 42 H 4.941492 2.860347 3.750656 6.231084 5.504990 43 H 4.934606 5.319148 7.125324 5.813649 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007645 45 H 6.334624 6.780198 8.538486 6.894203 4.845175 46 H 4.521983 5.207593 6.144346 4.512462 3.688531 47 H 8.268994 8.651635 10.348434 8.608264 6.854204 48 H 6.997461 7.504685 8.500768 6.866457 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401712 4.188876 6.810082 4.132194 4.811310 22 C 6.622011 7.215990 1.368383 7.974849 8.487405 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873380 7.707103 1.466545 9.218341 9.076058 25 C 4.522077 4.152404 7.324305 5.119997 4.785250 26 C 9.082692 9.060441 2.503789 10.443885 10.427436 27 C 8.062458 7.476701 2.472042 9.353544 8.844241 28 C 10.269844 10.044236 3.769026 11.621624 11.421970 29 C 9.376139 8.636402 3.748345 10.648636 9.991181 30 C 10.406912 9.859910 4.259135 11.720187 11.229665 31 C 11.747974 11.072220 5.686526 13.045316 12.430081 32 H 2.760759 3.816056 4.307098 3.974605 4.780517 33 H 4.116628 4.454891 3.600501 5.440115 5.705875 34 H 2.947704 4.203567 4.620015 4.235613 5.206027 35 H 4.577515 3.790576 4.033220 5.596520 4.954522 36 H 3.410554 2.925405 5.315525 4.185836 3.783055 37 H 4.577636 4.560714 4.306404 5.530249 5.511778 38 H 3.955557 2.861756 4.878234 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337460 4.694719 7.037935 4.003437 5.209354 43 H 7.533539 8.247660 2.209210 8.877616 9.507126 44 H 5.391186 4.668300 8.064585 5.860723 5.183903 45 H 9.207917 9.454697 2.733980 10.574556 10.798416 46 H 7.297946 6.518280 2.654316 8.542107 7.872344 47 H 11.200140 11.071677 4.642961 12.561959 12.449130 48 H 9.711874 8.716099 4.613208 10.926823 10.034012 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855585 2.533940 9.729637 0.000000 25 C 2.084465 7.646391 5.213781 8.082030 0.000000 26 C 8.894180 3.025430 11.029766 1.398348 9.194409 27 C 8.061371 3.762845 9.671660 1.398261 7.945406 28 C 9.963834 4.404579 12.121822 2.416876 10.058861 29 C 9.225630 4.943089 10.895427 2.416971 8.927126 30 C 10.118838 5.206623 12.066175 2.792830 9.941472 31 C 11.367687 6.610790 13.329296 4.220241 11.045824 32 H 4.770654 4.224789 4.817999 5.677295 5.910543 33 H 3.242814 3.771052 6.090845 4.616655 3.878311 34 H 2.644686 4.384658 5.191429 5.897558 4.125513 35 H 6.310059 4.835078 5.723781 4.810857 6.487524 36 H 5.977611 5.788436 4.313065 6.336922 6.423139 37 H 6.866267 4.695713 5.916852 5.335816 7.509461 38 H 3.744256 5.583450 5.056318 5.568239 3.225019 39 H 4.677003 7.180477 3.364922 7.309981 4.235170 40 H 4.579961 8.490245 2.155679 9.945893 5.813364 41 H 5.646061 9.351300 2.135780 9.736809 5.299493 42 H 1.077185 6.804313 4.890065 8.198352 3.140979 43 H 7.494795 1.076210 9.760311 2.939980 8.429546 44 H 3.124942 8.495840 5.741657 8.693366 1.076915 45 H 9.011427 2.729673 11.279773 2.155525 9.531952 46 H 7.459972 4.019058 8.763191 2.137852 7.239126 47 H 10.810583 5.065861 13.112109 3.397103 10.963976 48 H 9.577677 5.880654 11.040698 3.397268 9.060534 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683066 4.930880 6.780152 6.161339 6.991131 34 H 6.904073 6.389551 8.132993 7.699919 8.489165 35 H 6.154079 4.566830 7.078240 5.745378 6.907976 36 H 7.641036 6.261795 8.679118 7.487919 8.616825 37 H 6.509853 5.479103 7.585263 6.717464 7.680338 38 H 6.877181 5.237945 7.731416 6.311437 7.489409 39 H 8.691692 6.901295 9.567389 7.968611 9.250525 40 H 11.114511 10.187396 12.340978 11.509909 12.527426 41 H 11.112878 9.373162 12.032937 10.440340 11.731629 42 H 9.171238 8.561857 10.321335 9.782389 10.604369 43 H 2.918819 4.306082 4.251698 5.305731 5.288018 44 H 9.808524 8.415208 10.570419 9.286820 10.335024 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306445 3.327109 0.000000 34 H 9.856713 2.570082 1.773806 0.000000 35 H 8.143549 3.051623 4.220272 4.676701 0.000000 36 H 9.884977 2.508026 4.710712 4.521309 1.771463 37 H 8.978637 2.481899 4.887175 4.824644 1.768657 38 H 8.657722 4.021543 2.529933 3.476781 3.440754 39 H 10.394508 4.259551 4.486745 4.652160 3.443398 40 H 13.879129 4.514131 6.118355 4.702425 6.482701 41 H 12.867570 5.747769 6.554956 6.208619 5.499038 42 H 11.900134 4.686926 3.637227 2.543453 6.701526 43 H 6.622183 5.159573 4.588947 5.145646 5.893030 44 H 11.350380 6.844942 4.764527 5.173377 7.097586 45 H 4.571778 6.839152 5.867951 6.892901 6.635796 46 H 4.588669 5.532921 4.465503 5.913638 3.687741 47 H 2.665194 8.940582 7.656422 8.957676 8.102590 48 H 2.666931 8.006105 6.664080 8.250541 5.947601 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028824 4.587627 2.402013 0.000000 40 H 5.014948 6.205163 5.974234 4.938198 0.000000 41 H 4.424301 6.190697 4.727869 2.497203 4.284116 42 H 6.213498 6.991145 4.555045 5.339315 4.215656 43 H 6.831304 5.669616 6.558436 8.232407 9.326659 44 H 7.099122 8.263963 3.743659 4.595563 6.582406 45 H 7.974359 6.750605 7.385378 9.197508 11.157809 46 H 5.407361 4.835797 4.356485 5.888429 9.426312 47 H 9.672793 8.510454 8.749148 10.620534 13.244716 48 H 7.710243 7.102916 6.418352 7.943971 11.844303 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389993 7.450777 0.000000 44 H 5.499775 4.153195 9.282424 0.000000 45 H 11.556342 9.167792 2.261191 10.223990 0.000000 46 H 8.355402 8.021592 4.768575 7.681538 4.279781 47 H 13.081435 11.122957 4.704103 11.483384 2.451529 48 H 10.377545 10.221884 6.322818 9.308984 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683607773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285278472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3401 3111. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000405 -0.000003464 -0.000002082 2 9 0.000000192 -0.000003785 -0.000001414 3 9 0.000000428 -0.000000409 -0.000001657 4 8 -0.000000057 0.000001424 0.000000516 5 7 -0.000000872 -0.000001943 0.000002925 6 7 0.000000274 0.000000207 -0.000001300 7 7 -0.000000971 -0.000000226 0.000003865 8 7 -0.000001362 -0.000002588 0.000004887 9 7 -0.000000257 0.000005625 0.000001910 10 6 0.000000055 -0.000000379 -0.000000183 11 6 0.000000524 -0.000000714 -0.000002154 12 6 -0.000000402 -0.000002050 0.000001227 13 6 0.000000161 -0.000000403 -0.000000533 14 6 0.000000953 0.000001087 -0.000003438 15 6 0.000000387 -0.000001087 -0.000001775 16 6 0.000000149 -0.000002094 -0.000001195 17 6 0.000000166 0.000001322 -0.000000436 18 6 0.000000272 -0.000000575 -0.000001020 19 6 0.000000318 -0.000002145 -0.000001576 20 6 0.000000222 0.000001333 -0.000000772 21 6 -0.000001073 -0.000003166 0.000003412 22 6 0.000000208 -0.000002537 -0.000001336 23 6 0.000000298 -0.000000430 -0.000001230 24 6 0.000000165 0.000000749 -0.000000404 25 6 -0.000001339 -0.000000672 0.000005104 26 6 0.000000033 0.000000076 -0.000000287 27 6 0.000000065 0.000002674 0.000000144 28 6 -0.000000012 0.000001329 0.000000339 29 6 -0.000000037 0.000003962 0.000000655 30 6 -0.000000068 0.000003290 0.000000786 31 6 -0.000000002 0.000004648 0.000001331 32 1 0.000000617 -0.000002019 -0.000002791 33 1 -0.000000508 -0.000001708 0.000001704 34 1 -0.000000302 -0.000003431 0.000000564 35 1 0.000000815 0.000002340 -0.000002787 36 1 0.000001001 0.000001353 -0.000003700 37 1 0.000001271 0.000000755 -0.000004817 38 1 -0.000000416 0.000001542 0.000001845 39 1 0.000000141 0.000002666 -0.000000000 40 1 0.000000365 -0.000003498 -0.000001997 41 1 0.000000278 0.000002671 -0.000000616 42 1 -0.000000901 -0.000004671 0.000002706 43 1 0.000000176 -0.000003493 -0.000001328 44 1 -0.000001566 0.000000348 0.000006173 45 1 0.000000124 -0.000001401 -0.000000732 46 1 0.000000127 0.000003188 0.000000031 47 1 -0.000000020 0.000000836 0.000000349 48 1 -0.000000022 0.000005465 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000022 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= -8.96D-11 DEPred=-5.51D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00156 0.00289 0.00317 0.00367 0.00594 Eigenvalues --- 0.00833 0.00954 0.01091 0.01515 0.01590 Eigenvalues --- 0.01811 0.01857 0.01931 0.02107 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02224 0.02227 Eigenvalues --- 0.02241 0.02247 0.02255 0.02283 0.02291 Eigenvalues --- 0.02303 0.02317 0.02322 0.02333 0.02423 Eigenvalues --- 0.02529 0.02652 0.02927 0.03132 0.04048 Eigenvalues --- 0.04932 0.05151 0.05576 0.05635 0.05679 Eigenvalues --- 0.05767 0.05913 0.06106 0.06372 0.06839 Eigenvalues --- 0.07871 0.08359 0.08642 0.09370 0.13000 Eigenvalues --- 0.15035 0.15327 0.15615 0.15991 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16027 0.16088 0.16263 0.16999 0.17369 Eigenvalues --- 0.18061 0.19421 0.20631 0.22058 0.22098 Eigenvalues --- 0.22354 0.23048 0.23323 0.24021 0.24149 Eigenvalues --- 0.24565 0.24890 0.24955 0.25026 0.25186 Eigenvalues --- 0.25256 0.25661 0.25974 0.26157 0.27806 Eigenvalues --- 0.28571 0.28764 0.29715 0.30663 0.32411 Eigenvalues --- 0.32813 0.33647 0.34251 0.34807 0.34977 Eigenvalues --- 0.35006 0.35120 0.35306 0.35388 0.35895 Eigenvalues --- 0.35926 0.35957 0.35998 0.36048 0.36143 Eigenvalues --- 0.36180 0.36229 0.36474 0.36551 0.36657 Eigenvalues --- 0.37312 0.41487 0.42231 0.42927 0.43435 Eigenvalues --- 0.43747 0.44296 0.45182 0.46205 0.46940 Eigenvalues --- 0.47086 0.47302 0.47850 0.48176 0.48417 Eigenvalues --- 0.49085 0.49444 0.49906 0.51408 0.53157 Eigenvalues --- 0.53796 0.54714 0.55815 0.57306 0.60658 Eigenvalues --- 0.63926 0.66605 1.29164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.50789396D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85298 0.14702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 -0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 -0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 -0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 -0.00000 0.00000 0.00000 2.61019 R44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 -0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 -0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 -0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 -0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 -0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 -0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 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1.92739 A55 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A58 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 -0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A66 2.00546 0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 0.00000 2.12274 A68 2.15497 -0.00000 -0.00000 0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 0.00000 2.09855 A71 2.07623 -0.00000 -0.00000 0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 0.00000 2.10754 A73 2.07134 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.058724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591592 2.605001 2 9 0 -3.552947 -0.920481 1.743587 3 9 0 -6.929919 -0.948430 -1.487248 4 8 0 -0.781897 0.294429 -1.226480 5 7 0 -2.161069 1.985833 0.795448 6 7 0 1.557128 -1.052893 0.243438 7 7 0 -1.950205 2.721893 -0.316258 8 7 0 -3.767438 3.465805 0.787357 9 7 0 8.635629 0.817357 -1.739862 10 6 0 -1.499677 -0.194214 -0.122503 11 6 0 -0.867836 -1.558414 0.270549 12 6 0 -1.360732 0.809225 1.041910 13 6 0 -2.968094 -0.399476 -0.485020 14 6 0 -0.773103 -2.485072 -0.938218 15 6 0 0.485782 -1.379681 0.890909 16 6 0 -3.928625 -0.755510 0.453827 17 6 0 -3.409839 -0.237372 -1.795166 18 6 0 2.648445 -0.944541 1.073022 19 6 0 -5.262024 -0.945840 0.152867 20 6 0 -4.739055 -0.419173 -2.150582 21 6 0 -3.254313 2.433101 1.428344 22 6 0 2.387835 -1.199229 2.391994 23 6 0 -5.642913 -0.770320 -1.165511 24 6 0 3.942555 -0.573192 0.491528 25 6 0 -2.938444 3.596718 -0.272014 26 6 0 5.117090 -0.565971 1.250338 27 6 0 4.007946 -0.215532 -0.858634 28 6 0 6.324078 -0.208038 0.682067 29 6 0 5.210749 0.143209 -1.437255 30 6 0 6.377878 0.149732 -0.668853 31 6 0 7.623611 0.518286 -1.260313 32 1 0 -1.528116 -1.995593 1.020873 33 1 0 -0.314401 1.100782 1.115790 34 1 0 -1.681962 0.381171 1.986608 35 1 0 -0.089566 -2.061783 -1.669591 36 1 0 -1.750876 -2.614185 -1.399440 37 1 0 -0.400391 -3.461551 -0.634128 38 1 0 -1.004134 1.236139 -1.314541 39 1 0 -2.679872 0.031788 -2.543811 40 1 0 -5.973354 -1.216794 0.917376 41 1 0 -5.075831 -0.292606 -3.168450 42 1 0 -3.625329 1.984687 2.334765 43 1 0 3.061754 -1.176680 3.230775 44 1 0 -3.056517 4.353979 -1.028558 45 1 0 5.093226 -0.849657 2.293142 46 1 0 3.098816 -0.222903 -1.441297 47 1 0 7.227957 -0.206389 1.273768 48 1 0 5.254370 0.419794 -2.480770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.531997 4.239814 6.277808 0.000000 5 N 4.945806 3.359010 6.046695 2.975089 0.000000 6 N 2.557870 5.327368 8.662342 3.073593 4.833587 7 N 5.861013 4.480919 6.296034 2.843594 1.349866 8 N 7.011070 4.494428 5.887324 4.798605 2.184217 9 N 9.332588 12.795150 15.667422 9.445995 11.151763 10 C 3.792987 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809155 12 C 3.549681 2.879242 6.364105 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953198 4.167440 6.369387 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982112 4.282712 16 C 5.203664 1.353452 3.579491 3.718561 3.279622 17 C 6.194915 3.606923 3.604356 2.740856 3.635016 18 C 2.534962 6.237588 9.914639 4.311613 5.638756 19 C 6.511298 2.334947 2.339200 4.848959 4.315500 20 C 7.345606 4.101551 2.349470 4.125808 4.594470 21 C 5.787843 3.381579 5.783209 4.211277 1.340071 22 C 1.711849 5.982559 10.096136 5.037020 5.778072 23 C 7.454660 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607286 11.057443 5.101448 6.625346 25 C 6.977940 4.984510 6.169849 4.057931 2.082963 26 C 4.699757 8.691289 12.360059 6.455460 7.725945 27 C 4.959938 8.027179 10.980400 4.830939 6.755645 28 C 6.070184 9.959418 13.450745 7.374951 8.764910 29 C 6.275321 9.383579 12.189750 5.998259 7.919844 30 C 6.752024 10.275530 13.378087 7.182915 8.856019 31 C 8.175698 11.662285 14.629012 8.408557 10.105435 32 H 2.792026 2.403772 6.047040 3.294182 4.037722 33 H 3.250901 3.868825 7.398658 2.520909 2.072708 34 H 3.180726 2.292148 6.432462 3.337899 2.055079 35 H 4.378756 4.994733 6.932765 2.495477 5.172112 36 H 4.823066 3.999339 5.441042 3.070646 5.113311 37 H 3.908751 4.695654 7.048285 3.821494 5.900650 38 H 5.136561 4.527649 6.317998 0.971577 2.520435 39 H 6.388157 4.477819 4.487767 2.325220 3.903600 40 H 6.927744 2.574645 2.601779 5.816454 4.980482 41 H 8.293885 5.180879 2.587313 4.749076 5.422140 42 H 5.645995 2.965591 5.842198 4.860508 2.124513 43 H 2.444681 6.784661 11.051940 6.066707 6.573446 44 H 7.932837 5.979227 6.582490 4.657576 3.120406 45 H 4.431689 8.663910 12.603853 6.943612 7.931450 46 H 4.881842 7.407837 10.055049 3.920933 6.127637 47 H 6.771003 10.814737 14.443659 8.405940 9.653416 48 H 7.094602 9.859531 12.301058 6.166480 8.256804 6 7 8 9 10 6 N 0.000000 7 N 5.183016 0.000000 8 N 7.004676 2.252489 0.000000 9 N 7.585280 10.849598 12.932021 0.000000 10 C 3.196138 2.957059 4.400719 10.313270 0.000000 11 C 2.477244 4.453863 5.823878 10.000094 1.553948 12 C 3.552316 2.418760 3.593668 10.376201 1.543390 13 C 4.629821 3.287480 4.147082 11.734637 1.526369 14 C 2.979501 5.374467 6.881613 10.003644 2.537978 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497835 4.074250 4.237538 12.850939 2.558710 17 C 5.430630 3.615930 4.528887 12.091683 2.539367 18 C 1.375108 6.043213 7.790784 6.845653 4.381688 19 C 6.820594 4.963919 4.700955 14.136338 3.846561 20 C 6.765712 4.583529 4.966748 13.438001 3.828483 21 C 6.058558 2.197211 1.319333 12.410435 3.519470 22 C 2.308199 6.444255 7.888269 7.757176 4.737668 23 C 7.342042 5.152949 5.027510 14.378017 4.311168 24 C 2.445797 6.799612 8.708904 5.379374 5.489858 25 C 6.488046 1.320565 1.351530 11.993273 4.057532 26 C 3.731523 7.950530 9.767517 4.820270 6.767902 27 C 2.814647 6.664998 8.758888 4.822745 5.556640 28 C 4.861068 8.834302 10.739967 3.501492 7.865027 29 C 4.195752 7.693212 9.828346 3.503690 6.846331 30 C 5.051555 8.723377 10.772387 2.586546 7.903965 31 C 6.444539 9.869400 11.943065 1.159134 9.221531 32 H 3.318406 4.921458 5.907280 10.901195 2.133795 33 H 2.983611 2.711939 4.198174 9.398836 2.148316 34 H 3.948023 3.294560 3.911826 10.978593 2.193774 35 H 2.718298 5.308206 7.079376 9.188221 2.805300 36 H 4.009934 5.448554 6.768669 10.943987 2.747713 37 H 3.225468 6.382629 7.832361 10.058895 3.485065 38 H 3.771874 2.024619 4.126164 9.658225 1.926766 39 H 5.186276 3.568063 4.906317 11.371192 2.703085 40 H 7.562356 5.763752 5.177809 14.987363 4.705402 41 H 7.497677 5.195358 5.611234 13.830293 4.698548 42 H 6.360692 3.221403 2.146714 12.972907 3.912055 43 H 3.347148 7.273242 8.611668 7.729909 5.745987 44 H 7.220662 2.096426 2.142850 12.236010 4.891906 45 H 4.092258 8.317142 9.970054 5.620736 7.052043 46 H 2.429818 5.952323 8.106720 5.641594 4.783949 47 H 5.825499 9.764306 11.602599 3.480167 8.838626 48 H 4.822832 7.867062 10.067366 3.484238 7.180221 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888266 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858302 4.479690 17 C 3.531871 3.652835 1.392085 3.569159 4.867826 18 C 3.658556 4.376091 5.854068 4.257383 2.213509 19 C 4.438242 4.369294 2.442852 4.869304 5.811213 20 C 4.705963 4.807706 2.431211 4.633200 6.121452 21 C 4.792490 2.524273 3.430215 5.995453 5.367910 22 C 3.902427 4.461880 6.132112 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167891 6.493157 24 C 4.915216 5.508072 6.981468 5.285536 3.572004 25 C 5.581861 3.462035 4.001976 6.490046 6.151606 26 C 6.145263 6.625465 8.270997 6.570167 4.715965 27 C 5.181856 5.786614 6.988459 5.292974 4.101436 28 C 7.329153 7.760194 9.367134 7.627593 5.958360 29 C 6.539213 7.055084 8.251954 6.554646 5.483143 30 C 7.503373 7.952845 9.363901 7.625699 6.284008 31 C 8.874733 9.279186 10.659624 8.923492 7.692765 32 H 1.090909 2.809886 2.624660 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157849 2.616020 34 H 2.714710 1.085759 2.893525 4.194756 3.000045 35 H 2.150169 4.148589 3.528796 1.086877 2.711540 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421214 2.687096 3.747321 3.731806 39 H 3.705784 3.898966 2.123131 3.542356 4.879643 40 H 5.157655 5.039498 3.415598 5.665190 6.461244 41 H 5.579982 5.722160 3.413909 5.319240 6.970772 42 H 4.941490 2.860346 3.750650 6.231080 5.504991 43 H 4.934606 5.319148 7.125324 5.813649 3.485945 44 H 6.436955 4.441599 4.785246 7.210739 7.007645 45 H 6.334625 6.780196 8.538485 6.894206 4.845175 46 H 4.521983 5.207607 6.144350 4.512455 3.688531 47 H 8.268995 8.651636 10.348433 8.608265 6.854204 48 H 6.997461 7.504699 8.500773 6.866450 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608857 6.740133 0.000000 19 C 1.380129 2.779812 7.963807 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401709 4.188870 6.810087 4.132189 4.811304 22 C 6.622012 7.215989 1.368383 7.974850 8.487405 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873381 7.707103 1.466546 9.218342 9.076058 25 C 4.522078 4.152402 7.324308 5.119998 4.785248 26 C 9.082692 9.060440 2.503789 10.443886 10.427435 27 C 8.062461 7.476703 2.472042 9.353546 8.844243 28 C 10.269845 10.044236 3.769026 11.621625 11.421970 29 C 9.376142 8.636404 3.748345 10.648639 9.991182 30 C 10.406915 9.859911 4.259135 11.720189 11.229666 31 C 11.747977 11.072222 5.686527 13.045318 12.430081 32 H 2.760759 3.816058 4.307098 3.974605 4.780518 33 H 4.116628 4.454891 3.600505 5.440115 5.705875 34 H 2.947703 4.203566 4.620019 4.235612 5.206027 35 H 4.577513 3.790575 4.033219 5.596517 4.954520 36 H 3.410551 2.925406 5.315525 4.185833 3.783055 37 H 4.577634 4.560715 4.306403 5.530247 5.511779 38 H 3.955558 2.861757 4.878233 5.004393 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627501 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694711 7.037941 4.003428 5.209345 43 H 7.533540 8.247660 2.209210 8.877617 9.507126 44 H 5.391188 4.668300 8.064586 5.860725 5.183903 45 H 9.207917 9.454695 2.733980 10.574556 10.798415 46 H 7.297951 6.518283 2.654316 8.542110 7.872346 47 H 11.200140 11.071676 4.642962 12.561960 12.449130 48 H 9.711879 8.716102 4.613208 10.926827 10.034014 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763970 8.793903 0.000000 24 C 7.855593 2.533940 9.729637 0.000000 25 C 2.084465 7.646390 5.213781 8.082035 0.000000 26 C 8.894184 3.025430 11.029766 1.398348 9.194409 27 C 8.061386 3.762845 9.671662 1.398261 7.945420 28 C 9.963841 4.404579 12.121822 2.416877 10.058864 29 C 9.225646 4.943090 10.895429 2.416971 8.927142 30 C 10.118850 5.206624 12.066176 2.792830 9.941481 31 C 11.367701 6.610791 13.329297 4.220242 11.045835 32 H 4.770652 4.224789 4.818000 5.677295 5.910543 33 H 3.242815 3.771052 6.090845 4.616662 3.878310 34 H 2.644687 4.384660 5.191428 5.897564 4.125513 35 H 6.310057 4.835079 5.723779 4.810856 6.487523 36 H 5.977607 5.788437 4.313063 6.336921 6.423139 37 H 6.866265 4.695713 5.916851 5.335814 7.509460 38 H 3.744255 5.583446 5.056319 5.568240 3.225019 39 H 4.676998 7.180476 3.364923 7.309981 4.235168 40 H 4.579957 8.490246 2.155678 9.945895 5.813366 41 H 5.646054 9.351300 2.135780 9.736809 5.299491 42 H 1.077184 6.804317 4.890056 8.198361 3.140979 43 H 7.494797 1.076210 9.760312 2.939980 8.429545 44 H 3.124942 8.495838 5.741658 8.693370 1.076915 45 H 9.011426 2.729673 11.279772 2.155525 9.531946 46 H 7.459990 4.019059 8.763193 2.137852 7.239146 47 H 10.810587 5.065860 13.112109 3.397103 10.963976 48 H 9.577697 5.880654 11.040700 3.397269 9.060554 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111394 8.060216 7.485264 8.364349 33 H 5.683068 4.930894 6.780157 6.161353 6.991141 34 H 6.904076 6.389562 8.132998 7.699930 8.489173 35 H 6.154080 4.566825 7.078241 5.745373 6.907975 36 H 7.641037 6.261791 8.679118 7.487915 8.616823 37 H 6.509854 5.479095 7.585262 6.717456 7.680333 38 H 6.877178 5.237952 7.731415 6.311444 7.489412 39 H 8.691691 6.901296 9.567388 7.968612 9.250525 40 H 11.114512 10.187398 12.340980 11.509912 12.527428 41 H 11.112877 9.373163 12.032936 10.440340 11.731628 42 H 9.171244 8.561871 10.321344 9.782405 10.604383 43 H 2.918818 4.306083 4.251697 5.305732 5.288019 44 H 9.808523 8.415221 10.570421 9.286835 10.335033 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306455 3.327108 0.000000 34 H 9.856722 2.570081 1.773806 0.000000 35 H 8.143547 3.051623 4.220274 4.676701 0.000000 36 H 9.884975 2.508026 4.710713 4.521308 1.771463 37 H 8.978632 2.481899 4.887176 4.824644 1.768657 38 H 8.657727 4.021543 2.529932 3.476781 3.440754 39 H 10.394508 4.259553 4.486744 4.652160 3.443398 40 H 13.879131 4.514131 6.118355 4.702424 6.482698 41 H 12.867570 5.747771 6.554956 6.208618 5.499037 42 H 11.900149 4.686922 3.637228 2.543453 6.701523 43 H 6.622183 5.159573 4.588946 5.145648 5.893030 44 H 11.350391 6.844942 4.764527 5.173377 7.097586 45 H 4.571778 6.839153 5.867947 6.892900 6.635799 46 H 4.588670 5.532920 4.465522 5.913651 3.687733 47 H 2.665194 8.940583 7.656423 8.957679 8.102591 48 H 2.666931 8.006104 6.664098 8.250555 5.947595 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028827 4.587629 2.402013 0.000000 40 H 5.014944 6.205160 5.974235 4.938198 0.000000 41 H 4.424302 6.190698 4.727870 2.497203 4.284116 42 H 6.213492 6.991141 4.555043 5.339308 4.215649 43 H 6.831304 5.669617 6.558432 8.232406 9.326661 44 H 7.099123 8.263963 3.743659 4.595561 6.582409 45 H 7.974362 6.750610 7.385372 9.197506 11.157810 46 H 5.407355 4.835785 4.356497 5.888432 9.426315 47 H 9.672795 8.510455 8.749145 10.620532 13.244717 48 H 7.710238 7.102905 6.418363 7.943973 11.844307 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389993 7.450782 0.000000 44 H 5.499774 4.153195 9.282421 0.000000 45 H 11.556341 9.167793 2.261189 10.223983 0.000000 46 H 8.355403 8.021609 4.768576 7.681557 4.279781 47 H 13.081434 11.122964 4.704103 11.483382 2.451528 48 H 10.377546 10.221904 6.322819 9.309005 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682285498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3283956171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000319 -0.000003437 -0.000002084 2 9 0.000000172 -0.000003785 -0.000001420 3 9 0.000000384 -0.000000420 -0.000001660 4 8 -0.000000039 0.000001476 0.000000528 5 7 -0.000000872 -0.000001962 0.000002979 6 7 0.000000291 0.000000220 -0.000001194 7 7 -0.000000948 -0.000000320 0.000003858 8 7 -0.000001289 -0.000002538 0.000004901 9 7 -0.000000284 0.000005643 0.000001913 10 6 0.000000001 -0.000000407 -0.000000191 11 6 0.000000520 -0.000000699 -0.000002115 12 6 -0.000000390 -0.000002003 0.000001207 13 6 0.000000108 -0.000000387 -0.000000636 14 6 0.000000934 0.000001065 -0.000003446 15 6 0.000000482 -0.000001107 -0.000001807 16 6 0.000000234 -0.000002092 -0.000001175 17 6 0.000000198 0.000001302 -0.000000364 18 6 0.000000194 -0.000000548 -0.000001137 19 6 0.000000322 -0.000002143 -0.000001515 20 6 0.000000264 0.000001338 -0.000000774 21 6 -0.000001008 -0.000003181 0.000003338 22 6 0.000000262 -0.000002568 -0.000001369 23 6 0.000000313 -0.000000401 -0.000001329 24 6 0.000000137 0.000000749 -0.000000417 25 6 -0.000001484 -0.000000618 0.000005115 26 6 0.000000068 0.000000065 -0.000000309 27 6 0.000000073 0.000002696 0.000000138 28 6 -0.000000001 0.000001308 0.000000361 29 6 -0.000000093 0.000003968 0.000000669 30 6 -0.000000148 0.000003270 0.000000816 31 6 0.000000090 0.000004652 0.000001307 32 1 0.000000626 -0.000002014 -0.000002811 33 1 -0.000000524 -0.000001705 0.000001702 34 1 -0.000000299 -0.000003451 0.000000584 35 1 0.000000822 0.000002342 -0.000002794 36 1 0.000001017 0.000001354 -0.000003693 37 1 0.000001271 0.000000759 -0.000004820 38 1 -0.000000416 0.000001500 0.000001851 39 1 0.000000107 0.000002641 0.000000020 40 1 0.000000332 -0.000003498 -0.000001977 41 1 0.000000278 0.000002660 -0.000000601 42 1 -0.000000900 -0.000004660 0.000002728 43 1 0.000000201 -0.000003496 -0.000001298 44 1 -0.000001555 0.000000341 0.000006165 45 1 0.000000126 -0.000001430 -0.000000723 46 1 0.000000144 0.000003206 0.000000052 47 1 -0.000000021 0.000000818 0.000000334 48 1 -0.000000018 0.000005493 0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000032 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= 8.28D-11 DEPred=-2.06D-12 R=-4.02D+01 Trust test=-4.02D+01 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00183 0.00272 0.00335 0.00383 0.00585 Eigenvalues --- 0.00835 0.00946 0.01089 0.01512 0.01587 Eigenvalues --- 0.01785 0.01859 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02207 0.02223 0.02227 Eigenvalues --- 0.02241 0.02246 0.02255 0.02282 0.02290 Eigenvalues --- 0.02301 0.02317 0.02322 0.02333 0.02422 Eigenvalues --- 0.02529 0.02628 0.02937 0.03133 0.04043 Eigenvalues --- 0.04936 0.05163 0.05574 0.05629 0.05679 Eigenvalues --- 0.05766 0.05916 0.06121 0.06377 0.06851 Eigenvalues --- 0.07882 0.08359 0.08603 0.09380 0.12983 Eigenvalues --- 0.14856 0.15316 0.15604 0.15990 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16030 0.16090 0.16271 0.16999 0.17352 Eigenvalues --- 0.18035 0.19491 0.20670 0.21970 0.22073 Eigenvalues --- 0.22336 0.23028 0.23281 0.24013 0.24161 Eigenvalues --- 0.24555 0.24881 0.24946 0.25025 0.25193 Eigenvalues --- 0.25258 0.25699 0.25963 0.26153 0.27802 Eigenvalues --- 0.28596 0.28755 0.29724 0.30622 0.32384 Eigenvalues --- 0.32839 0.33617 0.34262 0.34772 0.34976 Eigenvalues --- 0.35004 0.35111 0.35306 0.35390 0.35895 Eigenvalues --- 0.35922 0.35955 0.35995 0.36047 0.36143 Eigenvalues --- 0.36152 0.36223 0.36490 0.36554 0.36653 Eigenvalues --- 0.37320 0.41387 0.42232 0.42928 0.43379 Eigenvalues --- 0.43788 0.44174 0.45096 0.46214 0.46937 Eigenvalues --- 0.47104 0.47321 0.47856 0.48165 0.48418 Eigenvalues --- 0.49113 0.49434 0.49916 0.51430 0.53207 Eigenvalues --- 0.53797 0.54701 0.55742 0.57278 0.60711 Eigenvalues --- 0.63933 0.66543 1.29159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.20868670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82556888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 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-0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.405248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591622 2.605002 2 9 0 -3.552942 -0.920448 1.743599 3 9 0 -6.929927 -0.948420 -1.487223 4 8 0 -0.781897 0.294402 -1.226496 5 7 0 -2.161046 1.985835 0.795423 6 7 0 1.557122 -1.052900 0.243442 7 7 0 -1.950185 2.721882 -0.316292 8 7 0 -3.767405 3.465817 0.787328 9 7 0 8.635607 0.817420 -1.739844 10 6 0 -1.499674 -0.194225 -0.122510 11 6 0 -0.867841 -1.558426 0.270552 12 6 0 -1.360714 0.809225 1.041892 13 6 0 -2.968094 -0.399481 -0.485018 14 6 0 -0.773112 -2.485093 -0.938208 15 6 0 0.485777 -1.379696 0.890912 16 6 0 -3.928624 -0.755493 0.453837 17 6 0 -3.409842 -0.237393 -1.795165 18 6 0 2.648440 -0.944555 1.073026 19 6 0 -5.262026 -0.945818 0.152886 20 6 0 -4.739061 -0.419191 -2.150573 21 6 0 -3.254282 2.433117 1.428323 22 6 0 2.387832 -1.199256 2.391996 23 6 0 -5.642918 -0.770316 -1.165494 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938419 3.596712 -0.272050 26 6 0 5.117091 -0.566027 1.250329 27 6 0 4.007924 -0.215465 -0.858610 28 6 0 6.324076 -0.208078 0.682061 29 6 0 5.210724 0.143294 -1.437228 30 6 0 6.377863 0.149764 -0.668840 31 6 0 7.623592 0.518335 -1.260297 32 1 0 -1.528125 -1.995595 1.020879 33 1 0 -0.314381 1.100776 1.115759 34 1 0 -1.681938 0.381183 1.986597 35 1 0 -0.089571 -2.061814 -1.669583 36 1 0 -1.750885 -2.614203 -1.399431 37 1 0 -0.400407 -3.461573 -0.634110 38 1 0 -1.004128 1.236113 -1.314565 39 1 0 -2.679876 0.031749 -2.543817 40 1 0 -5.973355 -1.216755 0.917402 41 1 0 -5.075839 -0.292637 -3.168442 42 1 0 -3.625294 1.984714 2.334751 43 1 0 3.061752 -1.176709 3.230776 44 1 0 -3.056493 4.353966 -1.028602 45 1 0 5.093238 -0.849773 2.293117 46 1 0 3.098786 -0.222795 -1.441262 47 1 0 7.227963 -0.206472 1.273750 48 1 0 5.254334 0.419934 -2.480729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945823 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327360 8.662339 3.073589 4.833567 7 N 5.861033 4.480909 6.296033 2.843594 1.349866 8 N 7.011086 4.494416 5.887327 4.798606 2.184217 9 N 9.332587 12.795127 15.667414 9.445975 11.151703 10 C 3.792996 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549697 2.879240 6.364107 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953191 4.167452 6.369392 2.794420 4.992098 15 C 1.745063 4.153220 7.799628 2.982116 4.282708 16 C 5.203664 1.353452 3.579491 3.718560 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237578 9.914635 4.311615 5.638741 19 C 6.511296 2.334948 2.339200 4.848958 4.315498 20 C 7.345606 4.101550 2.349470 4.125807 4.594476 21 C 5.787856 3.381567 5.783214 4.211277 1.340071 22 C 1.711849 5.982553 10.096132 5.037031 5.778074 23 C 7.454658 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607273 11.057439 5.101443 6.625316 25 C 6.977959 4.984498 6.169847 4.057931 2.082963 26 C 4.699758 8.691283 12.360059 6.455467 7.725945 27 C 4.959936 8.027153 10.980389 4.830909 6.755570 28 C 6.070184 9.959408 13.450743 7.374953 8.764896 29 C 6.275319 9.383552 12.189739 5.998229 7.919765 30 C 6.752023 10.275510 13.378080 7.182901 8.855969 31 C 8.175698 11.662264 14.629005 8.408539 10.105379 32 H 2.792025 2.403778 6.047034 3.294182 4.037723 33 H 3.250927 3.868825 7.398660 2.520906 2.072707 34 H 3.180734 2.292149 6.432469 3.337899 2.055079 35 H 4.378750 4.994743 6.932775 2.495475 5.172110 36 H 4.823060 3.999356 5.441049 3.070640 5.113313 37 H 3.908738 4.695667 7.048288 3.821492 5.900650 38 H 5.136579 4.527645 6.317997 0.971577 2.520435 39 H 6.388161 4.477819 4.487767 2.325220 3.903609 40 H 6.927740 2.574646 2.601779 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422148 42 H 5.646003 2.965579 5.842205 4.860507 2.124512 43 H 2.444681 6.784655 11.051936 6.066719 6.573450 44 H 7.932858 5.979214 6.582486 4.657575 3.120406 45 H 4.431690 8.663913 12.603856 6.943632 7.931481 46 H 4.881839 7.407802 10.055035 3.920882 6.127531 47 H 6.771005 10.814732 14.443660 8.405948 9.653419 48 H 7.094600 9.859497 12.301043 6.166437 8.256699 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585280 10.849537 12.931949 0.000000 10 C 3.196129 2.957058 4.400719 10.313249 0.000000 11 C 2.477243 4.453862 5.823877 10.000093 1.553948 12 C 3.552295 2.418759 3.593668 10.376153 1.543390 13 C 4.629816 3.287478 4.147082 11.734621 1.526369 14 C 2.979507 5.374465 6.881613 10.003660 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497829 4.074244 4.237531 12.850922 2.558710 17 C 5.430627 3.615934 4.528895 12.091672 2.539366 18 C 1.375108 6.043204 7.790768 6.845653 4.381683 19 C 6.820590 4.963914 4.700950 14.136323 3.846561 20 C 6.765710 4.583531 4.966756 13.437993 3.828483 21 C 6.058537 2.197211 1.319333 12.410367 3.519469 22 C 2.308199 6.444264 7.888270 7.757176 4.737671 23 C 7.342039 5.152948 5.027512 14.378007 4.311168 24 C 2.445796 6.799587 8.708872 5.379374 5.489848 25 C 6.488029 1.320565 1.351530 11.993204 4.057531 26 C 3.731521 7.950537 9.767518 4.820271 6.767902 27 C 2.814649 6.664921 8.758806 4.822746 5.556611 28 C 4.861066 8.834295 10.739952 3.501492 7.865023 29 C 4.195753 7.693128 9.828256 3.503690 6.846301 30 C 5.051555 8.723329 10.772331 2.586546 7.903948 31 C 6.444538 9.869345 11.942999 1.159134 9.221512 32 H 3.318407 4.921458 5.907279 10.901196 2.133795 33 H 2.983585 2.711938 4.198174 9.398779 2.148315 34 H 3.947998 3.294560 3.911827 10.978543 2.193775 35 H 2.718303 5.308203 7.079377 9.188235 2.805300 36 H 4.009939 5.448552 6.768672 10.944000 2.747713 37 H 3.225480 6.382627 7.832362 10.058925 3.485065 38 H 3.771866 2.024619 4.126164 9.658191 1.926766 39 H 5.186273 3.568071 4.906329 11.371183 2.703085 40 H 7.562351 5.763745 5.177800 14.987348 4.705402 41 H 7.497675 5.195363 5.611247 13.830289 4.698547 42 H 6.360668 3.221403 2.146714 12.972840 3.912054 43 H 3.347148 7.273253 8.611671 7.729908 5.745991 44 H 7.220647 2.096426 2.142850 12.235940 4.891905 45 H 4.092254 8.317183 9.970091 5.620737 7.052055 46 H 2.429821 5.952208 8.106605 5.641594 4.783905 47 H 5.825497 9.764317 11.602605 3.480167 8.838628 48 H 4.822834 7.866946 10.067243 3.484238 7.180182 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858311 4.479688 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438243 4.369295 2.442852 4.869313 5.811211 20 C 4.705959 4.807709 2.431211 4.633200 6.121450 21 C 4.792489 2.524273 3.430217 5.995454 5.367905 22 C 3.902427 4.461880 6.132112 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167895 6.493155 24 C 4.915216 5.508044 6.981461 5.285543 3.572003 25 C 5.581860 3.462034 4.001974 6.490045 6.151605 26 C 6.145261 6.625461 8.270997 6.570160 4.715963 27 C 5.181856 5.786551 6.988438 5.293000 4.101436 28 C 7.329151 7.760180 9.367131 7.627591 5.958359 29 C 6.539213 7.055019 8.251932 6.554672 5.483143 30 C 7.503372 7.952803 9.363887 7.625711 6.284007 31 C 8.874732 9.279141 10.659609 8.923506 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714709 1.085759 2.893529 4.194757 3.000035 35 H 2.150168 4.148585 3.528802 1.086877 2.711539 36 H 2.164087 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687095 3.747318 3.731810 39 H 3.705779 3.898969 2.123131 3.542348 4.879642 40 H 5.157657 5.039498 3.415598 5.665201 6.461241 41 H 5.579978 5.722164 3.413908 5.319236 6.970770 42 H 4.941488 2.860346 3.750651 6.231081 5.504982 43 H 4.934606 5.319150 7.125325 5.813646 3.485945 44 H 6.436954 4.441599 4.785243 7.210737 7.007645 45 H 6.334621 6.780217 8.538494 6.894186 4.845172 46 H 4.521984 5.207519 6.144319 4.512499 3.688532 47 H 8.268992 8.651635 10.348435 8.608256 6.854203 48 H 6.997462 7.504617 8.500743 6.866488 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188878 6.810069 4.132188 4.811312 22 C 6.622009 7.215991 1.368383 7.974846 8.487405 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076055 25 C 4.522070 4.152407 7.324297 5.119990 4.785252 26 C 9.082690 9.060443 2.503789 10.443883 10.427437 27 C 8.062440 7.476688 2.472041 9.353529 8.844231 28 C 10.269840 10.044236 3.769026 11.621620 11.421970 29 C 9.376120 8.636388 3.748345 10.648620 9.991170 30 C 10.406900 9.859902 4.259135 11.720177 11.229660 31 C 11.747961 11.072212 5.686526 13.045305 12.430075 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116628 4.454891 3.600488 5.440116 5.705876 34 H 2.947708 4.203572 4.619996 4.235618 5.206033 35 H 4.577522 3.790578 4.033221 5.596528 4.954525 36 H 3.410565 2.925401 5.315527 4.185846 3.783054 37 H 4.577642 4.560711 4.306409 5.530255 5.511776 38 H 3.955555 2.861757 4.878233 5.004391 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337451 4.694719 7.037919 4.003429 5.209354 43 H 7.533536 8.247662 2.209210 8.877612 9.507126 44 H 5.391179 4.668303 8.064578 5.860716 5.183906 45 H 9.207922 9.454704 2.733980 10.574559 10.798421 46 H 7.297921 6.518259 2.654315 8.542086 7.872328 47 H 11.200139 11.071680 4.642962 12.561959 12.449133 48 H 9.711850 8.716079 4.613208 10.926803 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763974 8.793900 0.000000 24 C 7.855560 2.533940 9.729632 0.000000 25 C 2.084465 7.646398 5.213779 8.082008 0.000000 26 C 8.894180 3.025432 11.029766 1.398347 9.194416 27 C 8.061308 3.762843 9.671649 1.398261 7.945339 28 C 9.963823 4.404580 12.121820 2.416876 10.058855 29 C 9.225562 4.943088 10.895415 2.416971 8.927052 30 C 10.118795 5.206623 12.066168 2.792830 9.941429 31 C 11.367639 6.610790 13.329288 4.220242 11.045773 32 H 4.770653 4.224788 4.817994 5.677295 5.910541 33 H 3.242815 3.771058 6.090846 4.616629 3.878310 34 H 2.644688 4.384651 5.191434 5.897531 4.125514 35 H 6.310057 4.835076 5.723787 4.810862 6.487522 36 H 5.977611 5.788435 4.313070 6.336926 6.423137 37 H 6.866266 4.695708 5.916854 5.335828 7.509459 38 H 3.744255 5.583459 5.056318 5.568229 3.225019 39 H 4.677008 7.180480 3.364923 7.309979 4.235177 40 H 4.579952 8.490240 2.155678 9.945886 5.813355 41 H 5.646065 9.351301 2.135780 9.736808 5.299499 42 H 1.077184 6.804309 4.890062 8.198326 3.140979 43 H 7.494796 1.076210 9.760309 2.939979 8.429555 44 H 3.124942 8.495848 5.741654 8.693346 1.076915 45 H 9.011456 2.729677 11.279777 2.155525 9.531989 46 H 7.459883 4.019054 8.763174 2.137852 7.239028 47 H 10.810587 5.065863 13.112110 3.397103 10.963988 48 H 9.577586 5.880651 11.040682 3.397268 9.060430 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683065 4.930815 6.780140 6.161274 6.991091 34 H 6.904064 6.389501 8.132976 7.699867 8.489128 35 H 6.154071 4.566853 7.078237 5.745400 6.907986 36 H 7.641031 6.261814 8.679115 7.487938 8.616833 37 H 6.509845 5.479142 7.585263 6.717503 7.680358 38 H 6.877188 5.237904 7.731415 6.311394 7.489387 39 H 8.691696 6.901283 9.567391 7.968598 9.250519 40 H 11.114508 10.187381 12.340973 11.509893 12.527415 41 H 11.112881 9.373155 12.032938 10.440332 11.731625 42 H 9.171235 8.561796 10.321321 9.782324 10.604327 43 H 2.918822 4.306079 4.251700 5.305728 5.288017 44 H 9.808534 8.415140 10.570416 9.286744 10.334981 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306401 3.327114 0.000000 34 H 9.856674 2.570086 1.773805 0.000000 35 H 8.143560 3.051623 4.220265 4.676699 0.000000 36 H 9.884987 2.508026 4.710710 4.521313 1.771463 37 H 8.978660 2.481899 4.887173 4.824645 1.768657 38 H 8.657697 4.021543 2.529929 3.476781 3.440751 39 H 10.394501 4.259544 4.486745 4.652165 3.443395 40 H 13.879117 4.514130 6.118356 4.702429 6.482710 41 H 12.867566 5.747761 6.554957 6.208625 5.499040 42 H 11.900087 4.686922 3.637228 2.543453 6.701522 43 H 6.622182 5.159573 4.588955 5.145639 5.893027 44 H 11.350329 6.844940 4.764526 5.173377 7.097585 45 H 4.571779 6.839148 5.867977 6.892911 6.635777 46 H 4.588670 5.532925 4.465412 5.913571 3.687782 47 H 2.665194 8.940581 7.656423 8.957669 8.102581 48 H 2.666931 8.006109 6.663997 8.250477 5.947634 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784950 0.000000 39 H 3.028813 4.587620 2.402016 0.000000 40 H 5.014960 6.205171 5.974232 4.938198 0.000000 41 H 4.424296 6.190692 4.727871 2.497203 4.284116 42 H 6.213498 6.991142 4.555043 5.339317 4.215646 43 H 6.831302 5.669611 6.558446 8.232411 9.326653 44 H 7.099120 8.263961 3.743659 4.595571 6.582396 45 H 7.974343 6.750577 7.385402 9.197517 11.157811 46 H 5.407392 4.835858 4.356417 5.888408 9.426292 47 H 9.672786 8.510443 8.749158 10.620539 13.244714 48 H 7.710271 7.102970 6.418289 7.943951 11.844283 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389994 7.450774 0.000000 44 H 5.499781 4.153195 9.282434 0.000000 45 H 11.556347 9.167816 2.261200 10.224032 0.000000 46 H 8.355389 8.021509 4.768570 7.681438 4.279781 47 H 13.081439 11.122959 4.704108 11.483400 2.451530 48 H 10.377533 10.221799 6.322814 9.308874 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692929242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294599835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2374 715. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000342 -0.000003498 -0.000002112 2 9 0.000000200 -0.000003784 -0.000001466 3 9 0.000000398 -0.000000416 -0.000001651 4 8 0.000000034 0.000001412 0.000000436 5 7 -0.000000986 -0.000001968 0.000003004 6 7 0.000000332 0.000000238 -0.000001213 7 7 -0.000001033 -0.000000259 0.000003842 8 7 -0.000001321 -0.000002724 0.000004824 9 7 -0.000000247 0.000005635 0.000001919 10 6 0.000000034 -0.000000361 -0.000000260 11 6 0.000000476 -0.000000650 -0.000002048 12 6 -0.000000383 -0.000001989 0.000001279 13 6 0.000000080 -0.000000416 -0.000000666 14 6 0.000000921 0.000001000 -0.000003507 15 6 0.000000443 -0.000001046 -0.000001767 16 6 0.000000205 -0.000002104 -0.000001084 17 6 0.000000191 0.000001314 -0.000000393 18 6 0.000000135 -0.000000637 -0.000001049 19 6 0.000000377 -0.000002143 -0.000001467 20 6 0.000000257 0.000001322 -0.000000760 21 6 -0.000000962 -0.000003300 0.000003435 22 6 0.000000270 -0.000002496 -0.000001339 23 6 0.000000296 -0.000000392 -0.000001409 24 6 0.000000182 0.000000737 -0.000000359 25 6 -0.000001347 -0.000000451 0.000005142 26 6 0.000000205 0.000000109 -0.000000281 27 6 0.000000132 0.000002744 -0.000000086 28 6 -0.000000059 0.000001330 0.000000341 29 6 0.000000003 0.000003935 0.000000737 30 6 -0.000000074 0.000003305 0.000000746 31 6 -0.000000184 0.000004582 0.000001378 32 1 0.000000648 -0.000002033 -0.000002797 33 1 -0.000000474 -0.000001728 0.000001742 34 1 -0.000000361 -0.000003453 0.000000543 35 1 0.000000823 0.000002344 -0.000002795 36 1 0.000001023 0.000001361 -0.000003684 37 1 0.000001254 0.000000762 -0.000004811 38 1 -0.000000447 0.000001536 0.000001846 39 1 0.000000105 0.000002668 0.000000043 40 1 0.000000332 -0.000003509 -0.000001970 41 1 0.000000258 0.000002673 -0.000000613 42 1 -0.000000910 -0.000004576 0.000002725 43 1 0.000000197 -0.000003490 -0.000001313 44 1 -0.000001549 0.000000345 0.000006146 45 1 0.000000121 -0.000001399 -0.000000713 46 1 0.000000159 0.000003181 0.000000050 47 1 -0.000000054 0.000000828 0.000000352 48 1 -0.000000041 0.000005461 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006146 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000041 Search for a local minimum. Step number 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= -5.59D-11 DEPred=-1.41D-11 R= 3.98D+00 Trust test= 3.98D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00156 0.00288 0.00314 0.00370 0.00590 Eigenvalues --- 0.00836 0.00954 0.01095 0.01513 0.01592 Eigenvalues --- 0.01812 0.01858 0.01931 0.02107 0.02120 Eigenvalues --- 0.02180 0.02187 0.02206 0.02224 0.02227 Eigenvalues --- 0.02241 0.02248 0.02255 0.02283 0.02291 Eigenvalues --- 0.02303 0.02317 0.02322 0.02333 0.02425 Eigenvalues --- 0.02529 0.02650 0.02935 0.03135 0.04050 Eigenvalues --- 0.04934 0.05156 0.05572 0.05624 0.05680 Eigenvalues --- 0.05768 0.05923 0.06108 0.06373 0.06851 Eigenvalues --- 0.07896 0.08361 0.08606 0.09374 0.12987 Eigenvalues --- 0.14998 0.15345 0.15610 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16031 0.16088 0.16271 0.17003 0.17357 Eigenvalues --- 0.18097 0.19466 0.20635 0.22072 0.22105 Eigenvalues --- 0.22355 0.23038 0.23303 0.24032 0.24162 Eigenvalues --- 0.24565 0.24894 0.24947 0.25035 0.25196 Eigenvalues --- 0.25265 0.25708 0.25975 0.26169 0.27814 Eigenvalues --- 0.28598 0.28742 0.29711 0.30658 0.32393 Eigenvalues --- 0.32804 0.33637 0.34278 0.34817 0.34977 Eigenvalues --- 0.35010 0.35145 0.35295 0.35391 0.35897 Eigenvalues --- 0.35926 0.35955 0.35997 0.36048 0.36144 Eigenvalues --- 0.36184 0.36224 0.36488 0.36562 0.36653 Eigenvalues --- 0.37296 0.41353 0.42271 0.42929 0.43454 Eigenvalues --- 0.43801 0.44141 0.45201 0.46212 0.46957 Eigenvalues --- 0.47115 0.47318 0.47873 0.48173 0.48418 Eigenvalues --- 0.49137 0.49463 0.49898 0.51418 0.53232 Eigenvalues --- 0.53784 0.54624 0.55818 0.57306 0.60673 Eigenvalues --- 0.63926 0.66500 1.29134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.36894050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56427068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79458 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 -0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05722 0.00000 0.00000 0.00000 0.00000 1.05723 D12 3.12677 -0.00000 0.00000 0.00000 0.00000 3.12677 D13 1.96303 -0.00000 0.00000 0.00000 0.00000 1.96303 D14 -2.24693 0.00000 0.00000 0.00000 0.00000 -2.24692 D15 -0.17738 0.00000 0.00000 0.00000 0.00000 -0.17737 D16 -0.02224 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12831 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D30 -0.90735 -0.00000 0.00000 -0.00001 -0.00001 -0.90736 D31 1.24259 0.00000 0.00000 -0.00001 -0.00001 1.24258 D32 -2.99008 -0.00000 0.00000 -0.00001 -0.00001 -2.99009 D33 -2.96869 -0.00000 0.00000 -0.00001 -0.00001 -2.96870 D34 -0.81875 -0.00000 0.00000 -0.00001 -0.00001 -0.81876 D35 1.23177 -0.00000 0.00000 -0.00001 -0.00001 1.23176 D36 1.18740 0.00000 0.00000 -0.00001 -0.00001 1.18739 D37 -2.94585 0.00000 0.00000 -0.00001 -0.00001 -2.94586 D38 -0.89533 0.00000 0.00000 -0.00001 -0.00001 -0.89534 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89685 -0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25176 -0.00000 0.00000 -0.00000 -0.00000 1.25175 D44 -0.85137 0.00000 0.00000 -0.00000 -0.00000 -0.85137 D45 -0.83476 0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19110 -0.00000 0.00000 -0.00001 -0.00001 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00001 -0.00001 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00001 -0.00001 2.21409 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 0.00000 0.00000 -0.96995 D56 -3.06615 0.00000 0.00000 0.00000 0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 0.00000 0.00000 -3.13399 D59 1.05300 0.00000 0.00000 0.00000 0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 0.00000 0.00000 1.07496 D62 -1.02124 0.00000 0.00000 0.00000 0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00002 -0.00002 1.85417 D64 -1.27730 -0.00000 0.00000 -0.00002 -0.00002 -1.27731 D65 -2.27059 -0.00000 0.00000 -0.00002 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3.13566 D84 -0.00651 0.00000 0.00000 0.00000 0.00000 -0.00651 D85 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D89 -3.03548 -0.00000 0.00000 -0.00005 -0.00005 -3.03553 D90 0.10636 -0.00000 0.00000 -0.00005 -0.00005 0.10631 D91 0.11191 -0.00000 0.00000 -0.00005 -0.00005 0.11186 D92 -3.02944 -0.00000 0.00000 -0.00005 -0.00005 -3.02949 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.197964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591590 2.605002 2 9 0 -3.552946 -0.920481 1.743586 3 9 0 -6.929918 -0.948430 -1.487250 4 8 0 -0.781896 0.294431 -1.226480 5 7 0 -2.161072 1.985833 0.795449 6 7 0 1.557129 -1.052891 0.243438 7 7 0 -1.950208 2.721894 -0.316256 8 7 0 -3.767441 3.465804 0.787360 9 7 0 8.635631 0.817352 -1.739862 10 6 0 -1.499676 -0.194213 -0.122504 11 6 0 -0.867835 -1.558412 0.270549 12 6 0 -1.360734 0.809225 1.041910 13 6 0 -2.968094 -0.399476 -0.485021 14 6 0 -0.773103 -2.485072 -0.938217 15 6 0 0.485783 -1.379679 0.890909 16 6 0 -3.928624 -0.755510 0.453825 17 6 0 -3.409838 -0.237371 -1.795168 18 6 0 2.648446 -0.944540 1.073021 19 6 0 -5.262023 -0.945841 0.152865 20 6 0 -4.739054 -0.419173 -2.150584 21 6 0 -3.254316 2.433100 1.428347 22 6 0 2.387835 -1.199227 2.391994 23 6 0 -5.642912 -0.770321 -1.165513 24 6 0 3.942556 -0.573191 0.491527 25 6 0 -2.938448 3.596718 -0.272010 26 6 0 5.117090 -0.565969 1.250338 27 6 0 4.007947 -0.215534 -0.858635 28 6 0 6.324078 -0.208037 0.682067 29 6 0 5.210751 0.143206 -1.437256 30 6 0 6.377880 0.149730 -0.668854 31 6 0 7.623612 0.518283 -1.260314 32 1 0 -1.528115 -1.995591 1.020874 33 1 0 -0.314403 1.100783 1.115791 34 1 0 -1.681963 0.381170 1.986608 35 1 0 -0.089565 -2.061785 -1.669590 36 1 0 -1.750876 -2.614184 -1.399439 37 1 0 -0.400393 -3.461551 -0.634125 38 1 0 -1.004134 1.236140 -1.314542 39 1 0 -2.679871 0.031790 -2.543812 40 1 0 -5.973353 -1.216795 0.917374 41 1 0 -5.075830 -0.292605 -3.168452 42 1 0 -3.625330 1.984684 2.334767 43 1 0 3.061755 -1.176677 3.230775 44 1 0 -3.056522 4.353980 -1.028554 45 1 0 5.093226 -0.849654 2.293142 46 1 0 3.098817 -0.222906 -1.441299 47 1 0 7.227957 -0.206388 1.273768 48 1 0 5.254372 0.419789 -2.480772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.531997 4.239813 6.277808 0.000000 5 N 4.945806 3.359008 6.046694 2.975090 0.000000 6 N 2.557870 5.327367 8.662341 3.073593 4.833589 7 N 5.861013 4.480917 6.296032 2.843596 1.349866 8 N 7.011070 4.494427 5.887323 4.798608 2.184216 9 N 9.332587 12.795151 15.667422 9.445996 11.151769 10 C 3.792987 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128356 6.341197 2.383591 3.809154 12 C 3.549681 2.879241 6.364104 2.397011 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953198 4.167438 6.369386 2.794424 4.992099 15 C 1.745063 4.153222 7.799630 2.982111 4.282712 16 C 5.203664 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237587 9.914639 4.311612 5.638758 19 C 6.511299 2.334947 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125809 4.594470 21 C 5.787843 3.381577 5.783208 4.211279 1.340071 22 C 1.711849 5.982559 10.096136 5.037020 5.778072 23 C 7.454660 3.585159 1.338515 4.976634 4.854376 24 C 3.973770 7.607286 11.057443 5.101447 6.625349 25 C 6.977940 4.984509 6.169848 4.057934 2.082963 26 C 4.699757 8.691289 12.360059 6.455459 7.725947 27 C 4.959939 8.027179 10.980400 4.830939 6.755650 28 C 6.070183 9.959418 13.450745 7.374951 8.764913 29 C 6.275321 9.383580 12.189750 5.998259 7.919850 30 C 6.752024 10.275530 13.378087 7.182916 8.856023 31 C 8.175698 11.662286 14.629012 8.408557 10.105440 32 H 2.792026 2.403770 6.047041 3.294183 4.037720 33 H 3.250900 3.868824 7.398658 2.520910 2.072708 34 H 3.180726 2.292146 6.432461 3.337900 2.055078 35 H 4.378756 4.994732 6.932765 2.495480 5.172114 36 H 4.823066 3.999336 5.441041 3.070647 5.113311 37 H 3.908751 4.695651 7.048283 3.821496 5.900650 38 H 5.136562 4.527648 6.317997 0.971577 2.520437 39 H 6.388158 4.477819 4.487767 2.325221 3.903601 40 H 6.927744 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422140 42 H 5.645994 2.965590 5.842198 4.860510 2.124513 43 H 2.444681 6.784662 11.051940 6.066707 6.573447 44 H 7.932837 5.979225 6.582489 4.657578 3.120407 45 H 4.431688 8.663909 12.603853 6.943611 7.931451 46 H 4.881843 7.407837 10.055050 3.920934 6.127642 47 H 6.771003 10.814737 14.443659 8.405939 9.653419 48 H 7.094603 9.859532 12.301058 6.166482 8.256811 6 7 8 9 10 6 N 0.000000 7 N 5.183018 0.000000 8 N 7.004677 2.252489 0.000000 9 N 7.585281 10.849605 12.932028 0.000000 10 C 3.196138 2.957060 4.400720 10.313272 0.000000 11 C 2.477244 4.453863 5.823878 10.000094 1.553948 12 C 3.552317 2.418760 3.593668 10.376205 1.543390 13 C 4.629821 3.287480 4.147082 11.734638 1.526369 14 C 2.979501 5.374469 6.881613 10.003645 2.537978 15 C 1.293751 4.920793 6.448205 8.841263 2.524754 16 C 5.497834 4.074248 4.237537 12.850940 2.558710 17 C 5.430630 3.615930 4.528888 12.091684 2.539367 18 C 1.375108 6.043215 7.790786 6.845653 4.381688 19 C 6.820594 4.963917 4.700953 14.136339 3.846560 20 C 6.765712 4.583528 4.966748 13.438002 3.828483 21 C 6.058560 2.197211 1.319333 12.410440 3.519470 22 C 2.308199 6.444256 7.888269 7.757176 4.737668 23 C 7.342042 5.152948 5.027509 14.378017 4.311168 24 C 2.445797 6.799615 8.708907 5.379374 5.489859 25 C 6.488048 1.320565 1.351530 11.993280 4.057533 26 C 3.731523 7.950532 9.767520 4.820270 6.767902 27 C 2.814648 6.665004 8.758893 4.822746 5.556641 28 C 4.861068 8.834306 10.739970 3.501491 7.865028 29 C 4.195752 7.693218 9.828352 3.503691 6.846332 30 C 5.051555 8.723382 10.772392 2.586546 7.903966 31 C 6.444539 9.869407 11.943071 1.159134 9.221532 32 H 3.318406 4.921458 5.907278 10.901195 2.133795 33 H 2.983613 2.711940 4.198174 9.398840 2.148316 34 H 3.948024 3.294560 3.911825 10.978597 2.193774 35 H 2.718298 5.308210 7.079379 9.188222 2.805301 36 H 4.009934 5.448555 6.768669 10.943987 2.747712 37 H 3.225469 6.382630 7.832361 10.058896 3.485065 38 H 3.771874 2.024622 4.126167 9.658228 1.926766 39 H 5.186276 3.568064 4.906319 11.371193 2.703086 40 H 7.562355 5.763750 5.177807 14.987364 4.705402 41 H 7.497677 5.195358 5.611235 13.830294 4.698548 42 H 6.360692 3.221403 2.146713 12.972912 3.912056 43 H 3.347149 7.273243 8.611668 7.729908 5.745987 44 H 7.220664 2.096426 2.142850 12.236018 4.891907 45 H 4.092258 8.317144 9.970054 5.620735 7.052043 46 H 2.429818 5.952329 8.106726 5.641594 4.783951 47 H 5.825500 9.764309 11.602602 3.480166 8.838626 48 H 4.822832 7.867070 10.067373 3.484239 7.180222 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888266 3.061550 0.000000 15 C 1.499691 2.867704 3.844899 2.480401 0.000000 16 C 3.169648 3.064034 1.389536 3.858300 4.479689 17 C 3.531871 3.652835 1.392085 3.569159 4.867826 18 C 3.658556 4.376092 5.854068 4.257383 2.213509 19 C 4.438241 4.369293 2.442852 4.869302 5.811213 20 C 4.705963 4.807705 2.431211 4.633200 6.121452 21 C 4.792490 2.524273 3.430216 5.995453 5.367910 22 C 3.902427 4.461880 6.132112 4.768148 2.429738 23 C 5.048240 5.069984 2.784825 5.167890 6.493157 24 C 4.915217 5.508074 6.981469 5.285536 3.572004 25 C 5.581862 3.462035 4.001977 6.490048 6.151607 26 C 6.145263 6.625466 8.270997 6.570167 4.715965 27 C 5.181856 5.786617 6.988460 5.292974 4.101436 28 C 7.329153 7.760196 9.367134 7.627594 5.958360 29 C 6.539213 7.055087 8.251955 6.554646 5.483143 30 C 7.503373 7.952847 9.363901 7.625699 6.284008 31 C 8.874733 9.279189 10.659625 8.923492 7.692765 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157850 2.616021 34 H 2.714708 1.085759 2.893525 4.194755 3.000045 35 H 2.150169 4.148590 3.528796 1.086877 2.711540 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215683 2.421216 2.687095 3.747322 3.731806 39 H 3.705785 3.898966 2.123131 3.542357 4.879643 40 H 5.157655 5.039497 3.415598 5.665188 6.461244 41 H 5.579983 5.722160 3.413909 5.319240 6.970772 42 H 4.941489 2.860346 3.750651 6.231079 5.504991 43 H 4.934606 5.319148 7.125325 5.813649 3.485945 44 H 6.436956 4.441599 4.785247 7.210742 7.007646 45 H 6.334625 6.780196 8.538485 6.894207 4.845175 46 H 4.521983 5.207611 6.144351 4.512455 3.688532 47 H 8.268995 8.651638 10.348434 8.608266 6.854204 48 H 6.997461 7.504703 8.500774 6.866450 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608857 6.740133 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188871 6.810088 4.132188 4.811304 22 C 6.622012 7.215990 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873381 7.707103 1.466546 9.218343 9.076058 25 C 4.522077 4.152404 7.324310 5.119997 4.785249 26 C 9.082693 9.060440 2.503790 10.443886 10.427435 27 C 8.062461 7.476704 2.472042 9.353546 8.844243 28 C 10.269846 10.044236 3.769026 11.621625 11.421970 29 C 9.376143 8.636405 3.748345 10.648639 9.991183 30 C 10.406915 9.859911 4.259135 11.720189 11.229666 31 C 11.747978 11.072222 5.686527 13.045319 12.430082 32 H 2.760758 3.816059 4.307098 3.974605 4.780519 33 H 4.116627 4.454891 3.600507 5.440114 5.705875 34 H 2.947702 4.203566 4.620021 4.235611 5.206026 35 H 4.577512 3.790576 4.033219 5.596517 4.954521 36 H 3.410549 2.925405 5.315525 4.185830 3.783055 37 H 4.577632 4.560715 4.306404 5.530245 5.511778 38 H 3.955557 2.861756 4.878234 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858597 8.627501 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337454 4.694713 7.037942 4.003428 5.209346 43 H 7.533540 8.247660 2.209211 8.877618 9.507126 44 H 5.391188 4.668301 8.064588 5.860724 5.183904 45 H 9.207917 9.454695 2.733981 10.574556 10.798415 46 H 7.297951 6.518284 2.654316 8.542110 7.872346 47 H 11.200141 11.071676 4.642962 12.561960 12.449130 48 H 9.711879 8.716102 4.613208 10.926827 10.034014 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855595 2.533940 9.729637 0.000000 25 C 2.084465 7.646391 5.213780 8.082038 0.000000 26 C 8.894186 3.025430 11.029767 1.398348 9.194411 27 C 8.061390 3.762846 9.671662 1.398261 7.945426 28 C 9.963843 4.404579 12.121823 2.416877 10.058867 29 C 9.225652 4.943090 10.895429 2.416971 8.927148 30 C 10.118855 5.206624 12.066176 2.792830 9.941487 31 C 11.367706 6.610791 13.329297 4.220242 11.045842 32 H 4.770650 4.224789 4.818001 5.677294 5.910542 33 H 3.242815 3.771052 6.090845 4.616665 3.878311 34 H 2.644686 4.384661 5.191427 5.897566 4.125513 35 H 6.310059 4.835079 5.723778 4.810856 6.487528 36 H 5.977606 5.788437 4.313062 6.336921 6.423140 37 H 6.866264 4.695714 5.916850 5.335815 7.509462 38 H 3.744257 5.583447 5.056318 5.568241 3.225022 39 H 4.676999 7.180476 3.364923 7.309981 4.235170 40 H 4.579955 8.490247 2.155679 9.945895 5.813364 41 H 5.646055 9.351300 2.135780 9.736809 5.299492 42 H 1.077184 6.804317 4.890056 8.198363 3.140979 43 H 7.494798 1.076210 9.760313 2.939980 8.429546 44 H 3.124942 8.495839 5.741658 8.693374 1.076915 45 H 9.011426 2.729673 11.279772 2.155525 9.531947 46 H 7.459995 4.019059 8.763193 2.137852 7.239153 47 H 10.810589 5.065860 13.112109 3.397103 10.963979 48 H 9.577703 5.880654 11.040700 3.397269 9.060563 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111394 8.060216 7.485264 8.364349 33 H 5.683070 4.930898 6.780159 6.161358 6.991145 34 H 6.904078 6.389565 8.133000 7.699934 8.489176 35 H 6.154080 4.566825 7.078241 5.745373 6.907975 36 H 7.641038 6.261791 8.679118 7.487915 8.616823 37 H 6.509855 5.479096 7.585264 6.717457 7.680334 38 H 6.877179 5.237955 7.731416 6.311447 7.489415 39 H 8.691691 6.901297 9.567388 7.968613 9.250526 40 H 11.114512 10.187399 12.340980 11.509912 12.527429 41 H 11.112877 9.373163 12.032936 10.440340 11.731628 42 H 9.171245 8.561875 10.321346 9.782409 10.604386 43 H 2.918818 4.306083 4.251697 5.305732 5.288019 44 H 9.808526 8.415227 10.570425 9.286843 10.335039 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306459 3.327107 0.000000 34 H 9.856725 2.570078 1.773806 0.000000 35 H 8.143547 3.051623 4.220277 4.676702 0.000000 36 H 9.884975 2.508026 4.710713 4.521306 1.771463 37 H 8.978633 2.481899 4.887177 4.824642 1.768657 38 H 8.657729 4.021543 2.529934 3.476782 3.440756 39 H 10.394509 4.259554 4.486745 4.652160 3.443400 40 H 13.879132 4.514131 6.118354 4.702423 6.482696 41 H 12.867570 5.747772 6.554956 6.208618 5.499037 42 H 11.900154 4.686920 3.637228 2.543452 6.701524 43 H 6.622183 5.159573 4.588946 5.145649 5.893030 44 H 11.350399 6.844942 4.764527 5.173377 7.097591 45 H 4.571778 6.839152 5.867948 6.892901 6.635800 46 H 4.588670 5.532921 4.465527 5.913655 3.687733 47 H 2.665194 8.940582 7.656425 8.957681 8.102592 48 H 2.666931 8.006105 6.664103 8.250558 5.947595 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784953 0.000000 39 H 3.028828 4.587631 2.402012 0.000000 40 H 5.014941 6.205157 5.974234 4.938198 0.000000 41 H 4.424302 6.190698 4.727869 2.497203 4.284116 42 H 6.213491 6.991139 4.555046 5.339310 4.215648 43 H 6.831304 5.669618 6.558433 8.232406 9.326661 44 H 7.099125 8.263966 3.743662 4.595563 6.582407 45 H 7.974363 6.750611 7.385373 9.197506 11.157810 46 H 5.407355 4.835786 4.356500 5.888433 9.426316 47 H 9.672795 8.510457 8.749147 10.620532 13.244718 48 H 7.710238 7.102905 6.418366 7.943974 11.844307 41 42 43 44 45 41 H 0.000000 42 H 6.129879 0.000000 43 H 10.389993 7.450782 0.000000 44 H 5.499775 4.153195 9.282422 0.000000 45 H 11.556341 9.167793 2.261189 10.223984 0.000000 46 H 8.355403 8.021614 4.768577 7.681565 4.279782 47 H 13.081434 11.122966 4.704103 11.483386 2.451528 48 H 10.377546 10.221909 6.322819 9.309014 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3681372040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3283042720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2852 1195. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000322 -0.000003372 -0.000002082 2 9 0.000000122 -0.000003816 -0.000001339 3 9 0.000000413 -0.000000423 -0.000001655 4 8 -0.000000127 0.000001557 0.000000602 5 7 -0.000000642 -0.000001973 0.000002670 6 7 0.000000368 0.000000211 -0.000001201 7 7 -0.000000866 -0.000000284 0.000003962 8 7 -0.000001304 -0.000002272 0.000004859 9 7 -0.000000246 0.000005668 0.000001860 10 6 0.000000009 -0.000000433 -0.000000175 11 6 0.000000543 -0.000000715 -0.000002191 12 6 -0.000000407 -0.000001929 0.000001173 13 6 0.000000163 -0.000000350 -0.000000652 14 6 0.000000929 0.000001072 -0.000003398 15 6 0.000000411 -0.000001169 -0.000001786 16 6 0.000000185 -0.000002099 -0.000001219 17 6 0.000000182 0.000001302 -0.000000376 18 6 0.000000256 -0.000000463 -0.000001033 19 6 0.000000276 -0.000002145 -0.000001562 20 6 0.000000225 0.000001328 -0.000000738 21 6 -0.000001064 -0.000003140 0.000003357 22 6 0.000000288 -0.000002637 -0.000001460 23 6 0.000000349 -0.000000387 -0.000001324 24 6 0.000000108 0.000000742 -0.000000441 25 6 -0.000001559 -0.000000922 0.000005156 26 6 0.000000004 0.000000068 -0.000000382 27 6 0.000000056 0.000002671 0.000000254 28 6 0.000000007 0.000001324 0.000000258 29 6 -0.000000031 0.000003975 0.000000719 30 6 -0.000000091 0.000003270 0.000000808 31 6 0.000000004 0.000004616 0.000001419 32 1 0.000000613 -0.000002021 -0.000002807 33 1 -0.000000561 -0.000001686 0.000001674 34 1 -0.000000273 -0.000003483 0.000000627 35 1 0.000000842 0.000002372 -0.000002811 36 1 0.000001009 0.000001355 -0.000003696 37 1 0.000001285 0.000000761 -0.000004828 38 1 -0.000000386 0.000001446 0.000001886 39 1 0.000000124 0.000002630 0.000000013 40 1 0.000000345 -0.000003495 -0.000001984 41 1 0.000000281 0.000002659 -0.000000577 42 1 -0.000000965 -0.000004726 0.000002805 43 1 0.000000173 -0.000003497 -0.000001339 44 1 -0.000001559 0.000000325 0.000006207 45 1 0.000000114 -0.000001438 -0.000000719 46 1 0.000000119 0.000003207 0.000000049 47 1 -0.000000031 0.000000825 0.000000314 48 1 -0.000000012 0.000005491 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001975 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 0.000000054 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= 5.96D-11 DEPred=-1.20D-11 R=-4.97D+00 Trust test=-4.97D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00187 0.00265 0.00333 0.00386 0.00586 Eigenvalues --- 0.00839 0.00951 0.01092 0.01514 0.01587 Eigenvalues --- 0.01783 0.01860 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02208 0.02222 0.02227 Eigenvalues --- 0.02241 0.02246 0.02255 0.02282 0.02290 Eigenvalues --- 0.02302 0.02317 0.02322 0.02333 0.02425 Eigenvalues --- 0.02529 0.02644 0.02945 0.03153 0.04044 Eigenvalues --- 0.04935 0.05157 0.05578 0.05647 0.05681 Eigenvalues --- 0.05766 0.05923 0.06134 0.06378 0.06856 Eigenvalues --- 0.07914 0.08365 0.08604 0.09379 0.12982 Eigenvalues --- 0.14831 0.15336 0.15603 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16033 0.16091 0.16273 0.16997 0.17354 Eigenvalues --- 0.18030 0.19477 0.20677 0.21970 0.22070 Eigenvalues --- 0.22340 0.23018 0.23272 0.24004 0.24170 Eigenvalues --- 0.24555 0.24882 0.24943 0.25027 0.25194 Eigenvalues --- 0.25260 0.25722 0.25962 0.26151 0.27810 Eigenvalues --- 0.28599 0.28759 0.29728 0.30675 0.32383 Eigenvalues --- 0.32855 0.33629 0.34299 0.34772 0.34977 Eigenvalues --- 0.35009 0.35119 0.35296 0.35386 0.35896 Eigenvalues --- 0.35923 0.35954 0.35997 0.36047 0.36144 Eigenvalues --- 0.36160 0.36228 0.36495 0.36572 0.36639 Eigenvalues --- 0.37327 0.41317 0.42242 0.42929 0.43378 Eigenvalues --- 0.43748 0.44224 0.45104 0.46216 0.46937 Eigenvalues --- 0.47124 0.47327 0.47871 0.48164 0.48417 Eigenvalues --- 0.49132 0.49451 0.49939 0.51435 0.53169 Eigenvalues --- 0.53770 0.54597 0.55783 0.57339 0.60796 Eigenvalues --- 0.63988 0.66482 1.29123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.10112455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87012721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 0.00000 0.00000 2.21519 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.116291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591625 2.605004 2 9 0 -3.552941 -0.920448 1.743600 3 9 0 -6.929927 -0.948420 -1.487220 4 8 0 -0.781897 0.294399 -1.226496 5 7 0 -2.161042 1.985836 0.795420 6 7 0 1.557121 -1.052901 0.243444 7 7 0 -1.950177 2.721882 -0.316295 8 7 0 -3.767403 3.465817 0.787318 9 7 0 8.635603 0.817428 -1.739844 10 6 0 -1.499673 -0.194227 -0.122510 11 6 0 -0.867841 -1.558427 0.270554 12 6 0 -1.360713 0.809225 1.041891 13 6 0 -2.968094 -0.399481 -0.485017 14 6 0 -0.773113 -2.485096 -0.938205 15 6 0 0.485777 -1.379698 0.890914 16 6 0 -3.928624 -0.755493 0.453839 17 6 0 -3.409843 -0.237394 -1.795164 18 6 0 2.648439 -0.944556 1.073027 19 6 0 -5.262026 -0.945817 0.152888 20 6 0 -4.739062 -0.419191 -2.150571 21 6 0 -3.254282 2.433118 1.428315 22 6 0 2.387832 -1.199259 2.391997 23 6 0 -5.642919 -0.770315 -1.165491 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938412 3.596712 -0.272057 26 6 0 5.117092 -0.566036 1.250327 27 6 0 4.007920 -0.215454 -0.858607 28 6 0 6.324076 -0.208084 0.682059 29 6 0 5.210720 0.143306 -1.437224 30 6 0 6.377861 0.149767 -0.668840 31 6 0 7.623589 0.518341 -1.260297 32 1 0 -1.528125 -1.995596 1.020881 33 1 0 -0.314379 1.100775 1.115757 34 1 0 -1.681937 0.381185 1.986597 35 1 0 -0.089572 -2.061817 -1.669580 36 1 0 -1.750886 -2.614206 -1.399428 37 1 0 -0.400408 -3.461575 -0.634107 38 1 0 -1.004125 1.236110 -1.314565 39 1 0 -2.679877 0.031748 -2.543816 40 1 0 -5.973355 -1.216754 0.917404 41 1 0 -5.075841 -0.292637 -3.168440 42 1 0 -3.625296 1.984714 2.334742 43 1 0 3.061753 -1.176713 3.230777 44 1 0 -3.056484 4.353965 -1.028609 45 1 0 5.093241 -0.849790 2.293112 46 1 0 3.098780 -0.222778 -1.441256 47 1 0 7.227965 -0.206486 1.273745 48 1 0 5.254328 0.419954 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945826 3.359005 6.046699 2.975088 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833564 7 N 5.861035 4.480914 6.296038 2.843593 1.349866 8 N 7.011089 4.494418 5.887323 4.798603 2.184217 9 N 9.332587 12.795124 15.667411 9.445972 11.151695 10 C 3.792998 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549699 2.879241 6.364108 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167452 6.369392 2.794419 4.992098 15 C 1.745063 4.153219 7.799628 2.982116 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279620 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311615 5.638739 19 C 6.511296 2.334948 2.339200 4.848958 4.315500 20 C 7.345607 4.101550 2.349470 4.125807 4.594476 21 C 5.787860 3.381568 5.783210 4.211274 1.340071 22 C 1.711849 5.982553 10.096133 5.037032 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854381 24 C 3.973770 7.607272 11.057438 5.101441 6.625312 25 C 6.977961 4.984501 6.169849 4.057929 2.082963 26 C 4.699758 8.691283 12.360059 6.455468 7.725946 27 C 4.959936 8.027149 10.980387 4.830904 6.755559 28 C 6.070185 9.959408 13.450743 7.374952 8.764895 29 C 6.275319 9.383548 12.189736 5.998223 7.919753 30 C 6.752023 10.275507 13.378079 7.182898 8.855962 31 C 8.175698 11.662261 14.629003 8.408536 10.105371 32 H 2.792025 2.403777 6.047033 3.294182 4.037724 33 H 3.250930 3.868826 7.398660 2.520905 2.072707 34 H 3.180736 2.292150 6.432469 3.337899 2.055079 35 H 4.378749 4.994743 6.932775 2.495474 5.172109 36 H 4.823060 3.999356 5.441050 3.070639 5.113313 37 H 3.908736 4.695666 7.048289 3.821492 5.900650 38 H 5.136580 4.527646 6.318000 0.971577 2.520433 39 H 6.388162 4.477819 4.487767 2.325220 3.903607 40 H 6.927740 2.574645 2.601779 5.816453 4.980481 41 H 8.293885 5.180879 2.587313 4.749075 5.422147 42 H 5.646008 2.965577 5.842196 4.860504 2.124512 43 H 2.444681 6.784655 11.051936 6.066720 6.573452 44 H 7.932860 5.979218 6.582490 4.657573 3.120407 45 H 4.431691 8.663915 12.603858 6.943634 7.931487 46 H 4.881838 7.407797 10.055031 3.920873 6.127514 47 H 6.771005 10.814733 14.443660 8.405949 9.653421 48 H 7.094600 9.859492 12.301039 6.166430 8.256683 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585280 10.849525 12.931940 0.000000 10 C 3.196128 2.957059 4.400717 10.313246 0.000000 11 C 2.477243 4.453863 5.823876 10.000092 1.553948 12 C 3.552293 2.418759 3.593668 10.376148 1.543390 13 C 4.629815 3.287481 4.147079 11.734618 1.526369 14 C 2.979508 5.374465 6.881611 10.003660 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497828 4.074248 4.237530 12.850919 2.558710 17 C 5.430626 3.615936 4.528889 12.091670 2.539366 18 C 1.375108 6.043200 7.790767 6.845653 4.381682 19 C 6.820589 4.963919 4.700949 14.136321 3.846561 20 C 6.765709 4.583535 4.966750 13.437991 3.828483 21 C 6.058535 2.197211 1.319333 12.410361 3.519467 22 C 2.308199 6.444263 7.888273 7.757176 4.737672 23 C 7.342039 5.152953 5.027509 14.378004 4.311168 24 C 2.445796 6.799581 8.708869 5.379374 5.489847 25 C 6.488024 1.320565 1.351530 11.993192 4.057530 26 C 3.731520 7.950535 9.767521 4.820271 6.767903 27 C 2.814649 6.664906 8.758794 4.822746 5.556606 28 C 4.861066 8.834291 10.739953 3.501492 7.865023 29 C 4.195752 7.693113 9.828242 3.503690 6.846296 30 C 5.051554 8.723318 10.772323 2.586546 7.903945 31 C 6.444538 9.869333 11.942991 1.159134 9.221509 32 H 3.318408 4.921460 5.907279 10.901196 2.133795 33 H 2.983582 2.711936 4.198175 9.398772 2.148315 34 H 3.947997 3.294561 3.911828 10.978538 2.193775 35 H 2.718303 5.308203 7.079373 9.188235 2.805300 36 H 4.009939 5.448553 6.768669 10.944000 2.747713 37 H 3.225481 6.382628 7.832360 10.058928 3.485065 38 H 3.771862 2.024618 4.126162 9.658184 1.926766 39 H 5.186273 3.568072 4.906322 11.371181 2.703085 40 H 7.562350 5.763751 5.177801 14.987345 4.705402 41 H 7.497675 5.195366 5.611240 13.830286 4.698547 42 H 6.360667 3.221403 2.146714 12.972836 3.912051 43 H 3.347148 7.273253 8.611675 7.729908 5.745992 44 H 7.220642 2.096426 2.142850 12.235925 4.891904 45 H 4.092253 8.317187 9.970100 5.620737 7.052058 46 H 2.429821 5.952188 8.106587 5.641595 4.783898 47 H 5.825497 9.764316 11.602609 3.480167 8.838628 48 H 4.822834 7.866926 10.067224 3.484238 7.180175 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858311 4.479687 17 C 3.531868 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376073 5.854063 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792488 2.524273 3.430213 5.995452 5.367905 22 C 3.902427 4.461881 6.132112 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915215 5.508042 6.981460 5.285543 3.572003 25 C 5.581859 3.462034 4.001974 6.490044 6.151604 26 C 6.145260 6.625462 8.270998 6.570158 4.715963 27 C 5.181856 5.786543 6.988434 5.293003 4.101436 28 C 7.329150 7.760179 9.367131 7.627590 5.958359 29 C 6.539213 7.055011 8.251928 6.554675 5.483142 30 C 7.503372 7.952798 9.363885 7.625712 6.284007 31 C 8.874731 9.279136 10.659607 8.923507 7.692764 32 H 1.090909 2.809891 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616017 34 H 2.714710 1.085759 2.893530 4.194758 3.000035 35 H 2.150168 4.148585 3.528802 1.086877 2.711538 36 H 2.164088 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215682 2.421212 2.687096 3.747318 3.731808 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039499 3.415598 5.665201 6.461241 41 H 5.579978 5.722164 3.413908 5.319238 6.970770 42 H 4.941486 2.860346 3.750645 6.231078 5.504982 43 H 4.934606 5.319152 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785244 7.210736 7.007644 45 H 6.334620 6.780222 8.538496 6.894182 4.845172 46 H 4.521984 5.207507 6.144313 4.512504 3.688531 47 H 8.268992 8.651637 10.348436 8.608254 6.854202 48 H 6.997462 7.504605 8.500738 6.866492 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401703 4.188872 6.810068 4.132185 4.811306 22 C 6.622009 7.215992 1.368383 7.974846 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707099 1.466545 9.218334 9.076054 25 C 4.522072 4.152405 7.324294 5.119994 4.785252 26 C 9.082690 9.060444 2.503789 10.443884 10.427437 27 C 8.062436 7.476685 2.472041 9.353526 8.844229 28 C 10.269839 10.044236 3.769026 11.621620 11.421970 29 C 9.376116 8.636385 3.748344 10.648617 9.991167 30 C 10.406898 9.859900 4.259135 11.720175 11.229658 31 C 11.747959 11.072210 5.686526 13.045303 12.430072 32 H 2.760757 3.816050 4.307098 3.974602 4.780510 33 H 4.116629 4.454891 3.600486 5.440116 5.705876 34 H 2.947709 4.203572 4.619995 4.235618 5.206033 35 H 4.577522 3.790579 4.033221 5.596528 4.954527 36 H 3.410565 2.925402 5.315527 4.185847 3.783055 37 H 4.577642 4.560712 4.306409 5.530255 5.511777 38 H 3.955557 2.861760 4.878230 5.004393 4.169974 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337445 4.694710 7.037920 4.003421 5.209344 43 H 7.533537 8.247663 2.209210 8.877613 9.507127 44 H 5.391183 4.668303 8.064574 5.860721 5.183907 45 H 9.207924 9.454706 2.733980 10.574561 10.798423 46 H 7.297916 6.518254 2.654315 8.542082 7.872324 47 H 11.200140 11.071681 4.642962 12.561959 12.449134 48 H 9.711845 8.716074 4.613208 10.926799 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763969 8.793900 0.000000 24 C 7.855558 2.533940 9.729632 0.000000 25 C 2.084464 7.646398 5.213781 8.082003 0.000000 26 C 8.894184 3.025433 11.029767 1.398347 9.194416 27 C 8.061298 3.762842 9.671646 1.398261 7.945325 28 C 9.963824 4.404581 12.121820 2.416876 10.058852 29 C 9.225552 4.943087 10.895412 2.416971 8.927036 30 C 10.118790 5.206623 12.066166 2.792830 9.941419 31 C 11.367633 6.610791 13.329286 4.220242 11.045762 32 H 4.770652 4.224788 4.817993 5.677295 5.910542 33 H 3.242817 3.771059 6.090846 4.616626 3.878309 34 H 2.644689 4.384652 5.191435 5.897529 4.125514 35 H 6.310054 4.835075 5.723788 4.810862 6.487520 36 H 5.977609 5.788434 4.313071 6.336926 6.423137 37 H 6.866264 4.695707 5.916855 5.335829 7.509458 38 H 3.744252 5.583458 5.056321 5.568225 3.225017 39 H 4.677002 7.180481 3.364923 7.309979 4.235174 40 H 4.579951 8.490240 2.155678 9.945885 5.813360 41 H 5.646058 9.351301 2.135780 9.736808 5.299497 42 H 1.077184 6.804313 4.890053 8.198325 3.140979 43 H 7.494801 1.076210 9.760310 2.939979 8.429556 44 H 3.124941 8.495848 5.741658 8.693340 1.076915 45 H 9.011465 2.729678 11.279778 2.155525 9.531995 46 H 7.459867 4.019053 8.763170 2.137852 7.239008 47 H 10.810592 5.065864 13.112110 3.397103 10.963989 48 H 9.577570 5.880651 11.040678 3.397268 9.060408 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683067 4.930805 6.780140 6.161264 6.991085 34 H 6.904065 6.389494 8.132976 7.699860 8.489124 35 H 6.154069 4.566856 7.078235 5.745402 6.907986 36 H 7.641029 6.261816 8.679114 7.487940 8.616834 37 H 6.509842 5.479148 7.585261 6.717509 7.680360 38 H 6.877187 5.237894 7.731412 6.311383 7.489380 39 H 8.691697 6.901280 9.567391 7.968595 9.250517 40 H 11.114508 10.187378 12.340973 11.509890 12.527413 41 H 11.112881 9.373153 12.032938 10.440329 11.731624 42 H 9.171240 8.561788 10.321325 9.782315 10.604324 43 H 2.918823 4.306078 4.251700 5.305727 5.288018 44 H 9.808533 8.415124 10.570412 9.286726 10.334969 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306395 3.327115 0.000000 34 H 9.856670 2.570087 1.773805 0.000000 35 H 8.143560 3.051623 4.220264 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521314 1.771463 37 H 8.978662 2.481900 4.887173 4.824645 1.768657 38 H 8.657689 4.021543 2.529927 3.476780 3.440751 39 H 10.394499 4.259544 4.486744 4.652164 3.443397 40 H 13.879114 4.514130 6.118357 4.702430 6.482710 41 H 12.867564 5.747761 6.554957 6.208625 5.499041 42 H 11.900083 4.686920 3.637231 2.543454 6.701519 43 H 6.622182 5.159573 4.588957 5.145641 5.893026 44 H 11.350315 6.844941 4.764525 5.173378 7.097582 45 H 4.571779 6.839148 5.867983 6.892916 6.635773 46 H 4.588670 5.532925 4.465396 5.913561 3.687788 47 H 2.665194 8.940581 7.656425 8.957671 8.102578 48 H 2.666931 8.006109 6.663984 8.250468 5.947638 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028815 4.587622 2.402018 0.000000 40 H 5.014961 6.205171 5.974234 4.938198 0.000000 41 H 4.424297 6.190693 4.727874 2.497203 4.284116 42 H 6.213494 6.991139 4.555040 5.339309 4.215640 43 H 6.831301 5.669610 6.558446 8.232412 9.326654 44 H 7.099120 8.263961 3.743657 4.595568 6.582402 45 H 7.974339 6.750571 7.385404 9.197519 11.157812 46 H 5.407396 4.835868 4.356402 5.888404 9.426288 47 H 9.672783 8.510440 8.749156 10.620540 13.244715 48 H 7.710275 7.102978 6.418276 7.943946 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129879 0.000000 43 H 10.389995 7.450780 0.000000 44 H 5.499781 4.153195 9.282435 0.000000 45 H 11.556349 9.167827 2.261203 10.224037 0.000000 46 H 8.355386 8.021495 4.768569 7.681415 4.279781 47 H 13.081440 11.122965 4.704109 11.483399 2.451530 48 H 10.377529 10.221786 6.322813 9.308849 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694577698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296248256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3044 1955. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000352 -0.000003554 -0.000002176 2 9 0.000000210 -0.000003756 -0.000001510 3 9 0.000000392 -0.000000413 -0.000001645 4 8 0.000000084 0.000001406 0.000000372 5 7 -0.000001129 -0.000001890 0.000002940 6 7 0.000000350 0.000000241 -0.000001279 7 7 -0.000001052 -0.000000271 0.000003812 8 7 -0.000001360 -0.000002823 0.000004830 9 7 -0.000000255 0.000005625 0.000001917 10 6 0.000000047 -0.000000405 -0.000000214 11 6 0.000000448 -0.000000606 -0.000002062 12 6 -0.000000379 -0.000002012 0.000001349 13 6 0.000000100 -0.000000407 -0.000000704 14 6 0.000000934 0.000000986 -0.000003533 15 6 0.000000439 -0.000001018 -0.000001653 16 6 0.000000148 -0.000002132 -0.000000991 17 6 0.000000229 0.000001316 -0.000000383 18 6 0.000000080 -0.000000701 -0.000001092 19 6 0.000000421 -0.000002135 -0.000001448 20 6 0.000000211 0.000001309 -0.000000762 21 6 -0.000000896 -0.000003356 0.000003596 22 6 0.000000258 -0.000002445 -0.000001251 23 6 0.000000306 -0.000000391 -0.000001439 24 6 0.000000245 0.000000741 -0.000000351 25 6 -0.000001242 -0.000000405 0.000005150 26 6 0.000000192 0.000000107 -0.000000244 27 6 0.000000114 0.000002747 -0.000000132 28 6 -0.000000081 0.000001314 0.000000419 29 6 -0.000000020 0.000003933 0.000000713 30 6 -0.000000031 0.000003337 0.000000670 31 6 -0.000000187 0.000004584 0.000001391 32 1 0.000000655 -0.000002047 -0.000002792 33 1 -0.000000468 -0.000001733 0.000001760 34 1 -0.000000378 -0.000003444 0.000000499 35 1 0.000000807 0.000002332 -0.000002781 36 1 0.000001022 0.000001364 -0.000003679 37 1 0.000001247 0.000000773 -0.000004810 38 1 -0.000000483 0.000001560 0.000001823 39 1 0.000000108 0.000002678 0.000000042 40 1 0.000000339 -0.000003509 -0.000001976 41 1 0.000000258 0.000002678 -0.000000627 42 1 -0.000000902 -0.000004539 0.000002677 43 1 0.000000202 -0.000003477 -0.000001306 44 1 -0.000001553 0.000000363 0.000006112 45 1 0.000000125 -0.000001389 -0.000000727 46 1 0.000000173 0.000003178 0.000000050 47 1 -0.000000034 0.000000830 0.000000368 48 1 -0.000000047 0.000005455 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006112 RMS 0.000001974 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 0.000000060 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= -1.68D-11 DEPred=-2.12D-11 R= 7.95D-01 Trust test= 7.95D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00151 0.00290 0.00317 0.00367 0.00592 Eigenvalues --- 0.00837 0.00955 0.01089 0.01513 0.01593 Eigenvalues --- 0.01815 0.01859 0.01931 0.02107 0.02120 Eigenvalues --- 0.02180 0.02187 0.02206 0.02224 0.02227 Eigenvalues --- 0.02241 0.02248 0.02255 0.02282 0.02291 Eigenvalues --- 0.02304 0.02317 0.02323 0.02333 0.02429 Eigenvalues --- 0.02529 0.02659 0.02956 0.03135 0.04056 Eigenvalues --- 0.04935 0.05156 0.05573 0.05622 0.05680 Eigenvalues --- 0.05768 0.05923 0.06105 0.06374 0.06854 Eigenvalues --- 0.07909 0.08369 0.08605 0.09377 0.12992 Eigenvalues --- 0.15011 0.15342 0.15609 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16032 0.16089 0.16269 0.17003 0.17358 Eigenvalues --- 0.18115 0.19469 0.20654 0.22069 0.22144 Eigenvalues --- 0.22358 0.23042 0.23311 0.24044 0.24168 Eigenvalues --- 0.24572 0.24902 0.24946 0.25047 0.25201 Eigenvalues --- 0.25267 0.25723 0.25970 0.26189 0.27824 Eigenvalues --- 0.28604 0.28756 0.29716 0.30704 0.32402 Eigenvalues --- 0.32808 0.33639 0.34292 0.34825 0.34977 Eigenvalues --- 0.35012 0.35156 0.35286 0.35390 0.35896 Eigenvalues --- 0.35926 0.35957 0.35999 0.36048 0.36145 Eigenvalues --- 0.36188 0.36229 0.36492 0.36571 0.36648 Eigenvalues --- 0.37297 0.41325 0.42259 0.42929 0.43497 Eigenvalues --- 0.43804 0.44183 0.45222 0.46212 0.46967 Eigenvalues --- 0.47132 0.47312 0.47885 0.48173 0.48416 Eigenvalues --- 0.49143 0.49479 0.49936 0.51423 0.53193 Eigenvalues --- 0.53776 0.54546 0.55801 0.57334 0.60687 Eigenvalues --- 0.63920 0.66473 1.29116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.24642311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53583 0.46417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 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-0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 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 0.000023 0.000004 NO Predicted change in Energy=-1.529653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591608 2.605002 2 9 0 -3.552944 -0.920461 1.743593 3 9 0 -6.929923 -0.948425 -1.487234 4 8 0 -0.781897 0.294414 -1.226490 5 7 0 -2.161057 1.985834 0.795433 6 7 0 1.557125 -1.052896 0.243441 7 7 0 -1.950196 2.721886 -0.316279 8 7 0 -3.767419 3.465813 0.787343 9 7 0 8.635617 0.817393 -1.739851 10 6 0 -1.499675 -0.194221 -0.122508 11 6 0 -0.867838 -1.558420 0.270550 12 6 0 -1.360723 0.809225 1.041899 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485085 -0.938212 15 6 0 0.485780 -1.379689 0.890911 16 6 0 -3.928624 -0.755500 0.453832 17 6 0 -3.409840 -0.237385 -1.795167 18 6 0 2.648442 -0.944549 1.073024 19 6 0 -5.262025 -0.945827 0.152877 20 6 0 -4.739059 -0.419184 -2.150578 21 6 0 -3.254295 2.433112 1.428334 22 6 0 2.387833 -1.199244 2.391996 23 6 0 -5.642916 -0.770318 -1.165502 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938432 3.596715 -0.272034 26 6 0 5.117091 -0.566005 1.250332 27 6 0 4.007933 -0.215492 -0.858620 28 6 0 6.324077 -0.208063 0.682064 29 6 0 5.210735 0.143259 -1.437239 30 6 0 6.377870 0.149750 -0.668846 31 6 0 7.623601 0.518314 -1.260303 32 1 0 -1.528121 -1.995593 1.020877 33 1 0 -0.314390 1.100779 1.115772 34 1 0 -1.681949 0.381177 1.986601 35 1 0 -0.089568 -2.061802 -1.669586 36 1 0 -1.750881 -2.614196 -1.399434 37 1 0 -0.400401 -3.461564 -0.634116 38 1 0 -1.004132 1.236124 -1.314557 39 1 0 -2.679874 0.031765 -2.543815 40 1 0 -5.973355 -1.216771 0.917390 41 1 0 -5.075836 -0.292625 -3.168446 42 1 0 -3.625306 1.984705 2.334760 43 1 0 3.061753 -1.176696 3.230775 44 1 0 -3.056507 4.353971 -1.028583 45 1 0 5.093234 -0.849727 2.293127 46 1 0 3.098798 -0.222838 -1.441276 47 1 0 7.227961 -0.206440 1.273757 48 1 0 5.254350 0.419877 -2.480746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532005 4.239813 6.277807 0.000000 5 N 4.945816 3.359004 6.046696 2.975090 0.000000 6 N 2.557870 5.327363 8.662340 3.073591 4.833576 7 N 5.861025 4.480911 6.296031 2.843594 1.349866 8 N 7.011079 4.494421 5.887328 4.798608 2.184217 9 N 9.332587 12.795137 15.667418 9.445984 11.151730 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549690 2.879240 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824993 14 C 3.953193 4.167447 6.369390 2.794422 4.992098 15 C 1.745062 4.153221 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638748 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787850 3.381573 5.783215 4.211279 1.340071 22 C 1.711849 5.982556 10.096134 5.037027 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057441 5.101445 6.625330 25 C 6.977951 4.984502 6.169847 4.057933 2.082963 26 C 4.699757 8.691286 12.360060 6.455465 7.725947 27 C 4.959937 8.027164 10.980394 4.830922 6.755603 28 C 6.070184 9.959413 13.450744 7.374953 8.764904 29 C 6.275320 9.383563 12.189744 5.998241 7.919799 30 C 6.752023 10.275518 13.378083 7.182907 8.855992 31 C 8.175698 11.662273 14.629008 8.408547 10.105404 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250916 3.868824 7.398659 2.520908 2.072708 34 H 3.180731 2.292147 6.432465 3.337899 2.055079 35 H 4.378752 4.994739 6.932771 2.495477 5.172112 36 H 4.823062 3.999348 5.441046 3.070643 5.113312 37 H 3.908743 4.695661 7.048286 3.821494 5.900650 38 H 5.136573 4.527646 6.317996 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903606 40 H 6.927742 2.574646 2.601779 5.816454 4.980479 41 H 8.293884 5.180879 2.587313 4.749076 5.422145 42 H 5.645999 2.965587 5.842208 4.860510 2.124513 43 H 2.444681 6.784658 11.051938 6.066714 6.573449 44 H 7.932850 5.979218 6.582486 4.657577 3.120407 45 H 4.431689 8.663912 12.603856 6.943624 7.931470 46 H 4.881840 7.407817 10.055041 3.920903 6.127575 47 H 6.771004 10.814735 14.443660 8.405945 9.653420 48 H 7.094601 9.859511 12.301050 6.166455 8.256744 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004665 2.252489 0.000000 9 N 7.585280 10.849567 12.931981 0.000000 10 C 3.196133 2.957058 4.400720 10.313259 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552304 2.418760 3.593668 10.376175 1.543390 13 C 4.629818 3.287478 4.147084 11.734628 1.526369 14 C 2.979505 5.374466 6.881615 10.003654 2.537978 15 C 1.293751 4.920793 6.448202 8.841263 2.524754 16 C 5.497831 4.074244 4.237535 12.850930 2.558710 17 C 5.430628 3.615931 4.528895 12.091677 2.539367 18 C 1.375108 6.043209 7.790775 6.845653 4.381685 19 C 6.820592 4.963914 4.700954 14.136330 3.846561 20 C 6.765711 4.583528 4.966756 13.437997 3.828483 21 C 6.058546 2.197211 1.319333 12.410397 3.519471 22 C 2.308199 6.444261 7.888269 7.757176 4.737670 23 C 7.342041 5.152946 5.027514 14.378011 4.311168 24 C 2.445797 6.799600 8.708886 5.379374 5.489853 25 C 6.488037 1.320565 1.351530 11.993236 4.057532 26 C 3.731522 7.950537 9.767519 4.820271 6.767903 27 C 2.814648 6.664955 8.758841 4.822746 5.556623 28 C 4.861067 8.834302 10.739960 3.501492 7.865026 29 C 4.195752 7.693166 9.828295 3.503690 6.846314 30 C 5.051555 8.723352 10.772356 2.586546 7.903956 31 C 6.444539 9.869372 11.943029 1.159134 9.221521 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983596 2.711940 4.198173 9.398804 2.148316 34 H 3.948009 3.294560 3.911826 10.978565 2.193774 35 H 2.718301 5.308205 7.079379 9.188229 2.805300 36 H 4.009937 5.448552 6.768672 10.943995 2.747713 37 H 3.225476 6.382628 7.832363 10.058913 3.485065 38 H 3.771870 2.024620 4.126166 9.658208 1.926766 39 H 5.186275 3.568067 4.906328 11.371188 2.703085 40 H 7.562353 5.763746 5.177805 14.987355 4.705402 41 H 7.497676 5.195360 5.611246 13.830291 4.698548 42 H 6.360678 3.221403 2.146713 12.972868 3.912057 43 H 3.347149 7.273250 8.611669 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235973 4.891906 45 H 4.092256 8.317170 9.970077 5.620736 7.052051 46 H 2.429820 5.952257 8.106653 5.641594 4.783924 47 H 5.825498 9.764317 11.602604 3.480167 8.838628 48 H 4.822833 7.866997 10.067295 3.484238 7.180198 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376082 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869309 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430219 5.995455 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508057 6.981464 5.285540 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151606 26 C 6.145262 6.625464 8.270998 6.570163 4.715964 27 C 5.181856 5.786578 6.988447 5.292990 4.101436 28 C 7.329151 7.760187 9.367133 7.627592 5.958359 29 C 6.539213 7.055047 8.251941 6.554662 5.483143 30 C 7.503373 7.952822 9.363893 7.625706 6.284008 31 C 8.874732 9.279161 10.659616 8.923501 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157847 2.616019 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542351 4.879642 40 H 5.157657 5.039498 3.415598 5.665196 6.461243 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750655 6.231083 5.504986 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785244 7.210739 7.007646 45 H 6.334622 6.780210 8.538491 6.894194 4.845173 46 H 4.521984 5.207556 6.144332 4.512482 3.688532 47 H 8.268993 8.651637 10.348435 8.608260 6.854203 48 H 6.997462 7.504652 8.500756 6.866473 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188879 6.810076 4.132191 4.811313 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707101 1.466546 9.218338 9.076056 25 C 4.522072 4.152406 7.324303 5.119993 4.785252 26 C 9.082692 9.060442 2.503789 10.443885 10.427437 27 C 8.062449 7.476695 2.472041 9.353536 8.844236 28 C 10.269843 10.044236 3.769026 11.621622 11.421971 29 C 9.376130 8.636395 3.748345 10.648628 9.991176 30 C 10.406907 9.859906 4.259135 11.720183 11.229663 31 C 11.747968 11.072217 5.686527 13.045311 12.430078 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116628 4.454891 3.600496 5.440115 5.705876 34 H 2.947705 4.203569 4.620007 4.235614 5.206030 35 H 4.577518 3.790577 4.033220 5.596524 4.954524 36 H 3.410559 2.925403 5.315526 4.185840 3.783054 37 H 4.577638 4.560712 4.306406 5.530251 5.511777 38 H 3.955555 2.861756 4.878235 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337457 4.694721 7.037927 4.003434 5.209356 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391182 4.668302 8.064583 5.860718 5.183905 45 H 9.207920 9.454701 2.733980 10.574558 10.798419 46 H 7.297934 6.518269 2.654316 8.542096 7.872335 47 H 11.200140 11.071679 4.642962 12.561960 12.449133 48 H 9.711862 8.716089 4.613208 10.926814 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855574 2.533940 9.729635 0.000000 25 C 2.084465 7.646396 5.213780 8.082022 0.000000 26 C 8.894183 3.025431 11.029767 1.398348 9.194416 27 C 8.061341 3.762844 9.671655 1.398261 7.945375 28 C 9.963831 4.404580 12.121822 2.416876 10.058862 29 C 9.225598 4.943089 10.895421 2.416971 8.927092 30 C 10.118819 5.206623 12.066172 2.792830 9.941454 31 C 11.367666 6.610791 13.329292 4.220242 11.045803 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771056 6.090846 4.616644 3.878311 34 H 2.644687 4.384655 5.191431 5.897546 4.125513 35 H 6.310059 4.835077 5.723784 4.810860 6.487525 36 H 5.977611 5.788435 4.313067 6.336924 6.423139 37 H 6.866266 4.695710 5.916852 5.335822 7.509461 38 H 3.744257 5.583455 5.056317 5.568236 3.225021 39 H 4.677007 7.180478 3.364922 7.309980 4.235176 40 H 4.579956 8.490243 2.155678 9.945890 5.813358 41 H 5.646065 9.351301 2.135780 9.736809 5.299497 42 H 1.077184 6.804311 4.890065 8.198340 3.140979 43 H 7.494796 1.076210 9.760311 2.939979 8.429552 44 H 3.124942 8.495845 5.741655 8.693359 1.076915 45 H 9.011444 2.729675 11.279775 2.155525 9.531974 46 H 7.459928 4.019056 8.763182 2.137852 7.239079 47 H 10.810588 5.065862 13.112110 3.397103 10.963987 48 H 9.577633 5.880653 11.040690 3.397269 9.060484 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683068 4.930849 6.780149 6.161308 6.991113 34 H 6.904071 6.389527 8.132987 7.699895 8.489148 35 H 6.154075 4.566842 7.078238 5.745389 6.907981 36 H 7.641033 6.261805 8.679116 7.487929 8.616829 37 H 6.509848 5.479124 7.585263 6.717485 7.680348 38 H 6.877187 5.237926 7.731418 6.311417 7.489400 39 H 8.691694 6.901289 9.567390 7.968604 9.250522 40 H 11.114510 10.187388 12.340977 11.509901 12.527421 41 H 11.112880 9.373159 12.032938 10.440336 11.731627 42 H 9.171238 8.561827 10.321330 9.782357 10.604350 43 H 2.918820 4.306080 4.251698 5.305729 5.288018 44 H 9.808533 8.415176 10.570422 9.286785 10.335006 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306425 3.327111 0.000000 34 H 9.856696 2.570083 1.773806 0.000000 35 H 8.143555 3.051623 4.220270 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521310 1.771463 37 H 8.978649 2.481899 4.887175 4.824643 1.768657 38 H 8.657712 4.021543 2.529933 3.476781 3.440754 39 H 10.394505 4.259548 4.486745 4.652162 3.443397 40 H 13.879123 4.514131 6.118355 4.702426 6.482705 41 H 12.867568 5.747765 6.554957 6.208622 5.499039 42 H 11.900113 4.686924 3.637227 2.543453 6.701525 43 H 6.622182 5.159573 4.588952 5.145644 5.893028 44 H 11.350359 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839149 5.867967 6.892908 6.635786 46 H 4.588670 5.532923 4.465458 5.913605 3.687763 47 H 2.665194 8.940581 7.656425 8.957675 8.102585 48 H 2.666931 8.006108 6.664040 8.250510 5.947619 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028819 4.587624 2.402013 0.000000 40 H 5.014953 6.205166 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727869 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339318 4.215652 43 H 6.831303 5.669614 6.558442 8.232409 9.326657 44 H 7.099122 8.263963 3.743660 4.595568 6.582399 45 H 7.974350 6.750590 7.385392 9.197513 11.157811 46 H 5.407378 4.835830 4.356451 5.888418 9.426302 47 H 9.672789 8.510448 8.749156 10.620537 13.244716 48 H 7.710258 7.102945 6.418322 7.943961 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499778 4.153195 9.282430 0.000000 45 H 11.556345 9.167806 2.261196 10.224015 0.000000 46 H 8.355395 8.021551 4.768573 7.681489 4.279781 47 H 13.081438 11.122961 4.704105 11.483397 2.451529 48 H 10.377539 10.221843 6.322816 9.308931 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687266311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288936973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3223 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000363 -0.000003460 -0.000002071 2 9 0.000000184 -0.000003800 -0.000001383 3 9 0.000000400 -0.000000416 -0.000001659 4 8 -0.000000079 0.000001483 0.000000529 5 7 -0.000000664 -0.000001977 0.000002736 6 7 0.000000360 0.000000240 -0.000001213 7 7 -0.000001088 -0.000000254 0.000003989 8 7 -0.000001380 -0.000002381 0.000004730 9 7 -0.000000192 0.000005668 0.000001879 10 6 0.000000044 -0.000000365 -0.000000230 11 6 0.000000524 -0.000000691 -0.000002115 12 6 -0.000000410 -0.000001963 0.000001215 13 6 0.000000138 -0.000000404 -0.000000606 14 6 0.000000930 0.000001053 -0.000003440 15 6 0.000000368 -0.000001114 -0.000001800 16 6 0.000000208 -0.000002084 -0.000001204 17 6 0.000000161 0.000001311 -0.000000406 18 6 0.000000287 -0.000000563 -0.000000993 19 6 0.000000292 -0.000002146 -0.000001549 20 6 0.000000249 0.000001331 -0.000000755 21 6 -0.000001025 -0.000003244 0.000003424 22 6 0.000000266 -0.000002531 -0.000001468 23 6 0.000000336 -0.000000399 -0.000001318 24 6 0.000000097 0.000000731 -0.000000404 25 6 -0.000001346 -0.000000735 0.000005154 26 6 0.000000067 0.000000082 -0.000000355 27 6 0.000000099 0.000002692 0.000000158 28 6 0.000000001 0.000001339 0.000000254 29 6 -0.000000000 0.000003971 0.000000714 30 6 -0.000000043 0.000003287 0.000000818 31 6 -0.000000197 0.000004572 0.000001417 32 1 0.000000624 -0.000002021 -0.000002796 33 1 -0.000000527 -0.000001717 0.000001709 34 1 -0.000000315 -0.000003462 0.000000605 35 1 0.000000830 0.000002355 -0.000002803 36 1 0.000001008 0.000001356 -0.000003698 37 1 0.000001271 0.000000753 -0.000004818 38 1 -0.000000400 0.000001488 0.000001860 39 1 0.000000119 0.000002649 0.000000024 40 1 0.000000342 -0.000003501 -0.000001973 41 1 0.000000278 0.000002664 -0.000000593 42 1 -0.000000955 -0.000004702 0.000002825 43 1 0.000000170 -0.000003497 -0.000001331 44 1 -0.000001567 0.000000328 0.000006198 45 1 0.000000125 -0.000001426 -0.000000719 46 1 0.000000139 0.000003204 0.000000038 47 1 -0.000000056 0.000000816 0.000000327 48 1 -0.000000030 0.000005482 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000024 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= -1.77D-11 DEPred=-1.53D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00176 0.00268 0.00333 0.00384 0.00584 Eigenvalues --- 0.00843 0.00954 0.01094 0.01515 0.01588 Eigenvalues --- 0.01789 0.01860 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02207 0.02223 0.02227 Eigenvalues --- 0.02241 0.02246 0.02255 0.02283 0.02291 Eigenvalues --- 0.02301 0.02317 0.02322 0.02333 0.02426 Eigenvalues --- 0.02529 0.02646 0.02960 0.03139 0.04042 Eigenvalues --- 0.04937 0.05163 0.05579 0.05648 0.05680 Eigenvalues --- 0.05766 0.05921 0.06123 0.06379 0.06866 Eigenvalues --- 0.07913 0.08363 0.08606 0.09378 0.12980 Eigenvalues --- 0.14868 0.15331 0.15600 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16033 0.16092 0.16270 0.17006 0.17353 Eigenvalues --- 0.18036 0.19476 0.20693 0.21950 0.22064 Eigenvalues --- 0.22335 0.23012 0.23266 0.24002 0.24168 Eigenvalues --- 0.24563 0.24881 0.24939 0.25030 0.25196 Eigenvalues --- 0.25264 0.25739 0.25958 0.26151 0.27815 Eigenvalues --- 0.28626 0.28755 0.29743 0.30683 0.32379 Eigenvalues --- 0.32863 0.33642 0.34307 0.34760 0.34977 Eigenvalues --- 0.35010 0.35120 0.35291 0.35387 0.35897 Eigenvalues --- 0.35923 0.35953 0.35998 0.36047 0.36144 Eigenvalues --- 0.36156 0.36233 0.36501 0.36581 0.36636 Eigenvalues --- 0.37330 0.41305 0.42253 0.42929 0.43348 Eigenvalues --- 0.43746 0.44264 0.45129 0.46212 0.46915 Eigenvalues --- 0.47138 0.47319 0.47861 0.48166 0.48414 Eigenvalues --- 0.49107 0.49464 0.49960 0.51425 0.53136 Eigenvalues --- 0.53772 0.54575 0.55771 0.57366 0.60797 Eigenvalues --- 0.64026 0.66452 1.29123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.00858229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75745245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 -0.00000 0.00000 -0.00001 -0.00001 1.05722 D12 3.12678 0.00000 0.00000 -0.00001 -0.00001 3.12677 D13 1.96304 0.00000 0.00000 -0.00001 -0.00001 1.96303 D14 -2.24692 -0.00000 0.00000 -0.00001 -0.00001 -2.24693 D15 -0.17737 -0.00000 0.00000 -0.00001 -0.00001 -0.17738 D16 -0.02223 0.00000 0.00000 -0.00000 -0.00000 -0.02224 D17 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00000 0.00000 -3.01437 D19 0.13161 0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 0.00000 0.00000 0.00000 0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 -0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D30 -0.90735 0.00000 0.00000 0.00000 0.00000 -0.90735 D31 1.24258 -0.00000 0.00000 0.00000 0.00000 1.24259 D32 -2.99008 0.00000 0.00000 0.00000 0.00000 -2.99008 D33 -2.96869 0.00000 0.00000 0.00000 0.00000 -2.96869 D34 -0.81876 -0.00000 0.00000 0.00000 0.00000 -0.81876 D35 1.23176 0.00000 0.00000 0.00000 0.00000 1.23177 D36 1.18739 0.00000 0.00000 0.00000 0.00000 1.18740 D37 -2.94586 -0.00000 0.00000 0.00000 0.00000 -2.94586 D38 -0.89534 0.00000 0.00000 0.00000 0.00000 -0.89533 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89685 -0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 -0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25176 -0.00000 0.00000 0.00000 0.00000 1.25176 D44 -0.85137 -0.00000 0.00000 0.00000 0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 0.00000 0.00000 -2.91705 D47 1.26301 -0.00000 0.00000 0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03352 D49 0.11021 0.00000 0.00000 0.00000 0.00000 0.11021 D50 1.19110 0.00000 0.00000 0.00000 0.00000 1.19110 D51 -1.94835 0.00000 0.00000 0.00000 0.00000 -1.94835 D52 -0.92965 -0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06615 0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 -0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05300 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85418 0.00000 0.00000 0.00001 0.00001 1.85419 D64 -1.27730 0.00000 0.00000 0.00001 0.00001 -1.27729 D65 -2.27059 0.00000 0.00000 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D86 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D87 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03550 0.00000 0.00000 0.00003 0.00003 -3.03546 D90 0.10634 0.00000 0.00000 0.00003 0.00003 0.10637 D91 0.11189 0.00000 0.00000 0.00004 0.00004 0.11193 D92 -3.02946 0.00000 0.00000 0.00004 0.00004 -3.02942 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01256 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.931886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591628 2.605005 2 9 0 -3.552941 -0.920444 1.743601 3 9 0 -6.929927 -0.948419 -1.487220 4 8 0 -0.781895 0.294396 -1.226496 5 7 0 -2.161041 1.985837 0.795417 6 7 0 1.557121 -1.052901 0.243446 7 7 0 -1.950175 2.721882 -0.316298 8 7 0 -3.767401 3.465818 0.787312 9 7 0 8.635600 0.817435 -1.739844 10 6 0 -1.499673 -0.194228 -0.122509 11 6 0 -0.867842 -1.558428 0.270556 12 6 0 -1.360713 0.809225 1.041890 13 6 0 -2.968094 -0.399482 -0.485016 14 6 0 -0.773114 -2.485099 -0.938201 15 6 0 0.485777 -1.379698 0.890916 16 6 0 -3.928623 -0.755492 0.453839 17 6 0 -3.409841 -0.237397 -1.795164 18 6 0 2.648439 -0.944558 1.073028 19 6 0 -5.262026 -0.945815 0.152889 20 6 0 -4.739061 -0.419194 -2.150572 21 6 0 -3.254281 2.433119 1.428311 22 6 0 2.387833 -1.199261 2.391998 23 6 0 -5.642918 -0.770315 -1.165491 24 6 0 3.942545 -0.573193 0.491535 25 6 0 -2.938409 3.596712 -0.272062 26 6 0 5.117094 -0.566048 1.250323 27 6 0 4.007916 -0.215442 -0.858603 28 6 0 6.324078 -0.208094 0.682055 29 6 0 5.210715 0.143321 -1.437221 30 6 0 6.377859 0.149771 -0.668840 31 6 0 7.623586 0.518347 -1.260297 32 1 0 -1.528126 -1.995595 1.020885 33 1 0 -0.314379 1.100774 1.115757 34 1 0 -1.681938 0.381186 1.986596 35 1 0 -0.089573 -2.061822 -1.669577 36 1 0 -1.750887 -2.614209 -1.399423 37 1 0 -0.400410 -3.461578 -0.634101 38 1 0 -1.004124 1.236107 -1.314567 39 1 0 -2.679875 0.031743 -2.543817 40 1 0 -5.973355 -1.216750 0.917405 41 1 0 -5.075839 -0.292641 -3.168441 42 1 0 -3.625298 1.984717 2.334737 43 1 0 3.061754 -1.176714 3.230778 44 1 0 -3.056479 4.353965 -1.028615 45 1 0 5.093246 -0.849813 2.293106 46 1 0 3.098775 -0.222757 -1.441249 47 1 0 7.227969 -0.206505 1.273738 48 1 0 5.254321 0.419979 -2.480717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945830 3.359004 6.046698 2.975088 0.000000 6 N 2.557870 5.327358 8.662338 3.073587 4.833562 7 N 5.861038 4.480914 6.296039 2.843594 1.349866 8 N 7.011094 4.494417 5.887322 4.798602 2.184217 9 N 9.332587 12.795122 15.667408 9.445968 11.151689 10 C 3.793000 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549703 2.879240 6.364107 2.397009 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824994 14 C 3.953188 4.167451 6.369392 2.794420 4.992098 15 C 1.745063 4.153220 7.799628 2.982116 4.282708 16 C 5.203667 1.353452 3.579491 3.718560 3.279619 17 C 6.194920 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237578 9.914635 4.311614 5.638739 19 C 6.511298 2.334948 2.339200 4.848958 4.315499 20 C 7.345608 4.101550 2.349470 4.125807 4.594476 21 C 5.787865 3.381567 5.783208 4.211274 1.340071 22 C 1.711849 5.982555 10.096133 5.037032 5.778077 23 C 7.454660 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607271 11.057437 5.101439 6.625311 25 C 6.977965 4.984501 6.169850 4.057929 2.082963 26 C 4.699758 8.691285 12.360059 6.455469 7.725950 27 C 4.959936 8.027146 10.980384 4.830898 6.755549 28 C 6.070185 9.959409 13.450742 7.374952 8.764897 29 C 6.275319 9.383544 12.189733 5.998217 7.919743 30 C 6.752023 10.275506 13.378076 7.182895 8.855958 31 C 8.175698 11.662259 14.629000 8.408532 10.105366 32 H 2.792024 2.403778 6.047034 3.294182 4.037724 33 H 3.250933 3.868824 7.398660 2.520906 2.072707 34 H 3.180742 2.292148 6.432468 3.337899 2.055079 35 H 4.378748 4.994742 6.932774 2.495474 5.172109 36 H 4.823058 3.999355 5.441049 3.070640 5.113313 37 H 3.908733 4.695666 7.048288 3.821492 5.900650 38 H 5.136582 4.527646 6.317999 0.971577 2.520433 39 H 6.388163 4.477818 4.487767 2.325220 3.903607 40 H 6.927742 2.574646 2.601779 5.816453 4.980480 41 H 8.293886 5.180879 2.587313 4.749075 5.422147 42 H 5.646013 2.965575 5.842193 4.860504 2.124512 43 H 2.444682 6.784657 11.051937 6.066720 6.573454 44 H 7.932863 5.979218 6.582492 4.657573 3.120407 45 H 4.431691 8.663919 12.603859 6.943637 7.931498 46 H 4.881837 7.407791 10.055026 3.920863 6.127498 47 H 6.771006 10.814735 14.443661 8.405950 9.653427 48 H 7.094599 9.859486 12.301034 6.166421 8.256668 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585279 10.849517 12.931932 0.000000 10 C 3.196127 2.957060 4.400716 10.313243 0.000000 11 C 2.477243 4.453863 5.823876 10.000092 1.553948 12 C 3.552292 2.418759 3.593668 10.376145 1.543390 13 C 4.629814 3.287482 4.147078 11.734615 1.526368 14 C 2.979509 5.374466 6.881611 10.003662 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497827 4.074248 4.237530 12.850916 2.558710 17 C 5.430625 3.615937 4.528889 12.091666 2.539366 18 C 1.375108 6.043199 7.790767 6.845653 4.381682 19 C 6.820589 4.963920 4.700948 14.136318 3.846561 20 C 6.765708 4.583536 4.966749 13.437987 3.828483 21 C 6.058534 2.197211 1.319333 12.410355 3.519467 22 C 2.308199 6.444264 7.888275 7.757176 4.737673 23 C 7.342038 5.152953 5.027508 14.378001 4.311168 24 C 2.445796 6.799578 8.708867 5.379374 5.489845 25 C 6.488023 1.320565 1.351530 11.993183 4.057531 26 C 3.731520 7.950539 9.767527 4.820271 6.767904 27 C 2.814649 6.664894 8.758782 4.822746 5.556601 28 C 4.861065 8.834292 10.739956 3.501492 7.865023 29 C 4.195752 7.693100 9.828230 3.503690 6.846292 30 C 5.051554 8.723312 10.772318 2.586546 7.903943 31 C 6.444538 9.869326 11.942984 1.159134 9.221506 32 H 3.318408 4.921460 5.907279 10.901196 2.133795 33 H 2.983581 2.711937 4.198175 9.398769 2.148315 34 H 3.947997 3.294560 3.911827 10.978536 2.193775 35 H 2.718304 5.308203 7.079373 9.188237 2.805299 36 H 4.009940 5.448554 6.768668 10.944002 2.747713 37 H 3.225483 6.382628 7.832360 10.058931 3.485065 38 H 3.771861 2.024618 4.126161 9.658179 1.926766 39 H 5.186272 3.568073 4.906322 11.371176 2.703085 40 H 7.562350 5.763751 5.177799 14.987343 4.705402 41 H 7.497674 5.195368 5.611239 13.830282 4.698547 42 H 6.360666 3.221403 2.146714 12.972832 3.912051 43 H 3.347148 7.273254 8.611677 7.729907 5.745992 44 H 7.220640 2.096426 2.142850 12.235914 4.891905 45 H 4.092253 8.317197 9.970113 5.620737 7.052061 46 H 2.429822 5.952168 8.106568 5.641595 4.783890 47 H 5.825496 9.764321 11.602617 3.480167 8.838630 48 H 4.822834 7.866907 10.067205 3.484238 7.180169 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169651 3.064035 1.389536 3.858310 4.479687 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376074 5.854063 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869312 5.811211 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792488 2.524273 3.430212 5.995452 5.367905 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167895 6.493155 24 C 4.915215 5.508041 6.981458 5.285544 3.572003 25 C 5.581860 3.462034 4.001975 6.490044 6.151604 26 C 6.145260 6.625466 8.270998 6.570156 4.715963 27 C 5.181856 5.786535 6.988430 5.293008 4.101436 28 C 7.329150 7.760182 9.367131 7.627589 5.958358 29 C 6.539213 7.055004 8.251924 6.554679 5.483142 30 C 7.503371 7.952796 9.363882 7.625713 6.284007 31 C 8.874731 9.279133 10.659604 8.923508 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616017 34 H 2.714710 1.085759 2.893529 4.194758 3.000036 35 H 2.150168 4.148585 3.528801 1.086877 2.711539 36 H 2.164088 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421213 2.687096 3.747318 3.731809 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039498 3.415598 5.665200 6.461241 41 H 5.579978 5.722164 3.413908 5.319237 6.970770 42 H 4.941485 2.860346 3.750644 6.231077 5.504983 43 H 4.934606 5.319153 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210737 7.007644 45 H 6.334619 6.780230 8.538498 6.894177 4.845171 46 H 4.521984 5.207494 6.144307 4.512513 3.688532 47 H 8.268991 8.651642 10.348437 8.608251 6.854202 48 H 6.997462 7.504595 8.500732 6.866499 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740131 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077299 2.420073 0.000000 21 C 3.401701 4.188872 6.810069 4.132183 4.811305 22 C 6.622010 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707097 1.466545 9.218333 9.076053 25 C 4.522073 4.152407 7.324293 5.119994 4.785253 26 C 9.082691 9.060444 2.503789 10.443884 10.427437 27 C 8.062433 7.476681 2.472041 9.353523 8.844225 28 C 10.269840 10.044235 3.769025 11.621620 11.421969 29 C 9.376112 8.636380 3.748344 10.648613 9.991163 30 C 10.406896 9.859897 4.259134 11.720173 11.229655 31 C 11.747956 11.072206 5.686526 13.045300 12.430069 32 H 2.760758 3.816051 4.307098 3.974602 4.780510 33 H 4.116628 4.454891 3.600486 5.440116 5.705876 34 H 2.947707 4.203571 4.619997 4.235616 5.206032 35 H 4.577521 3.790578 4.033221 5.596527 4.954525 36 H 3.410564 2.925402 5.315527 4.185846 3.783054 37 H 4.577642 4.560711 4.306409 5.530255 5.511776 38 H 3.955556 2.861759 4.878230 5.004392 4.169974 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079579 42 H 3.337443 4.694709 7.037921 4.003418 5.209342 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391183 4.668305 8.064573 5.860722 5.183909 45 H 9.207927 9.454708 2.733980 10.574564 10.798424 46 H 7.297910 6.518248 2.654315 8.542077 7.872318 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711839 8.716067 4.613207 10.926794 10.033986 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763968 8.793901 0.000000 24 C 7.855557 2.533940 9.729630 0.000000 25 C 2.084464 7.646400 5.213782 8.082000 0.000000 26 C 8.894190 3.025433 11.029767 1.398347 9.194420 27 C 8.061288 3.762842 9.671643 1.398261 7.945312 28 C 9.963828 4.404581 12.121820 2.416876 10.058854 29 C 9.225541 4.943087 10.895408 2.416971 8.927022 30 C 10.118786 5.206623 12.066163 2.792830 9.941412 31 C 11.367628 6.610790 13.329283 4.220242 11.045754 32 H 4.770652 4.224788 4.817994 5.677295 5.910542 33 H 3.242817 3.771061 6.090846 4.616625 3.878309 34 H 2.644688 4.384655 5.191433 5.897530 4.125514 35 H 6.310054 4.835075 5.723787 4.810863 6.487520 36 H 5.977608 5.788434 4.313070 6.336927 6.423137 37 H 6.866263 4.695706 5.916854 5.335830 7.509459 38 H 3.744252 5.583459 5.056320 5.568223 3.225017 39 H 4.677001 7.180481 3.364923 7.309977 4.235176 40 H 4.579949 8.490241 2.155678 9.945884 5.813360 41 H 5.646057 9.351302 2.135780 9.736806 5.299499 42 H 1.077185 6.804317 4.890050 8.198326 3.140979 43 H 7.494804 1.076210 9.760311 2.939979 8.429557 44 H 3.124941 8.495849 5.741659 8.693336 1.076914 45 H 9.011477 2.729679 11.279780 2.155525 9.532007 46 H 7.459851 4.019053 8.763165 2.137852 7.238987 47 H 10.810600 5.065864 13.112111 3.397103 10.963995 48 H 9.577554 5.880650 11.040672 3.397268 9.060387 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683072 4.930797 6.780143 6.161256 6.991083 34 H 6.904071 6.389489 8.132980 7.699855 8.489123 35 H 6.154067 4.566861 7.078234 5.745407 6.907987 36 H 7.641027 6.261820 8.679113 7.487944 8.616835 37 H 6.509839 5.479155 7.585259 6.717516 7.680363 38 H 6.877189 5.237885 7.731413 6.311374 7.489376 39 H 8.691696 6.901275 9.567389 7.968589 9.250514 40 H 11.114509 10.187375 12.340973 11.509886 12.527411 41 H 11.112881 9.373149 12.032937 10.440325 11.731621 42 H 9.171247 8.561780 10.321329 9.782307 10.604321 43 H 2.918824 4.306077 4.251701 5.305727 5.288017 44 H 9.808537 8.415109 10.570413 9.286710 10.334961 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306392 3.327113 0.000000 34 H 9.856668 2.570087 1.773806 0.000000 35 H 8.143562 3.051623 4.220265 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521313 1.771463 37 H 8.978666 2.481900 4.887173 4.824645 1.768657 38 H 8.657685 4.021543 2.529929 3.476780 3.440751 39 H 10.394495 4.259545 4.486745 4.652164 3.443396 40 H 13.879112 4.514130 6.118356 4.702428 6.482709 41 H 12.867560 5.747762 6.554957 6.208624 5.499040 42 H 11.900080 4.686920 3.637231 2.543454 6.701518 43 H 6.622182 5.159573 4.588958 5.145644 5.893026 44 H 11.350306 6.844942 4.764525 5.173378 7.097583 45 H 4.571779 6.839146 5.867993 6.892925 6.635769 46 H 4.588670 5.532926 4.465382 5.913551 3.687798 47 H 2.665194 8.940580 7.656431 8.957677 8.102575 48 H 2.666931 8.006110 6.663972 8.250460 5.947645 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028815 4.587621 2.402018 0.000000 40 H 5.014959 6.205170 5.974234 4.938198 0.000000 41 H 4.424297 6.190692 4.727873 2.497203 4.284116 42 H 6.213492 6.991139 4.555040 5.339308 4.215637 43 H 6.831301 5.669609 6.558447 8.232412 9.326655 44 H 7.099121 8.263961 3.743657 4.595570 6.582403 45 H 7.974335 6.750563 7.385410 9.197520 11.157815 46 H 5.407404 4.835881 4.356387 5.888397 9.426283 47 H 9.672781 8.510435 8.749160 10.620539 13.244716 48 H 7.710281 7.102989 6.418263 7.943939 11.844274 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389995 7.450785 0.000000 44 H 5.499784 4.153195 9.282436 0.000000 45 H 11.556350 9.167840 2.261205 10.224048 0.000000 46 H 8.355381 8.021481 4.768568 7.681393 4.279781 47 H 13.081439 11.122974 4.704110 11.483405 2.451530 48 H 10.377523 10.221772 6.322812 9.308826 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695423548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297094102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2652 3. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000337 -0.000003433 -0.000002140 2 9 0.000000186 -0.000003778 -0.000001470 3 9 0.000000429 -0.000000415 -0.000001633 4 8 0.000000051 0.000001405 0.000000448 5 7 -0.000001035 -0.000001845 0.000002957 6 7 0.000000330 0.000000250 -0.000001289 7 7 -0.000000996 -0.000000279 0.000003824 8 7 -0.000001296 -0.000002741 0.000004960 9 7 -0.000000248 0.000005636 0.000001906 10 6 0.000000057 -0.000000392 -0.000000257 11 6 0.000000461 -0.000000633 -0.000002079 12 6 -0.000000366 -0.000002008 0.000001313 13 6 0.000000110 -0.000000394 -0.000000682 14 6 0.000000929 0.000000982 -0.000003530 15 6 0.000000447 -0.000001099 -0.000001679 16 6 0.000000128 -0.000002144 -0.000001036 17 6 0.000000192 0.000001310 -0.000000414 18 6 0.000000079 -0.000000609 -0.000001068 19 6 0.000000423 -0.000002135 -0.000001446 20 6 0.000000228 0.000001319 -0.000000745 21 6 -0.000001014 -0.000003358 0.000003526 22 6 0.000000272 -0.000002558 -0.000001281 23 6 0.000000264 -0.000000386 -0.000001462 24 6 0.000000243 0.000000754 -0.000000344 25 6 -0.000001328 -0.000000505 0.000005071 26 6 0.000000165 0.000000089 -0.000000239 27 6 0.000000111 0.000002748 -0.000000115 28 6 -0.000000058 0.000001317 0.000000421 29 6 -0.000000041 0.000003933 0.000000691 30 6 -0.000000032 0.000003331 0.000000669 31 6 -0.000000164 0.000004584 0.000001403 32 1 0.000000649 -0.000002027 -0.000002807 33 1 -0.000000487 -0.000001713 0.000001746 34 1 -0.000000344 -0.000003467 0.000000518 35 1 0.000000817 0.000002338 -0.000002788 36 1 0.000001028 0.000001363 -0.000003680 37 1 0.000001251 0.000000774 -0.000004811 38 1 -0.000000466 0.000001541 0.000001853 39 1 0.000000102 0.000002665 0.000000046 40 1 0.000000330 -0.000003507 -0.000001980 41 1 0.000000266 0.000002674 -0.000000618 42 1 -0.000000880 -0.000004539 0.000002664 43 1 0.000000205 -0.000003495 -0.000001307 44 1 -0.000001550 0.000000370 0.000006118 45 1 0.000000122 -0.000001389 -0.000000734 46 1 0.000000170 0.000003179 0.000000052 47 1 -0.000000032 0.000000834 0.000000367 48 1 -0.000000043 0.000005456 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006118 RMS 0.000001974 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 0.000000051 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= -1.23D-11 DEPred=-6.93D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00151 0.00282 0.00326 0.00371 0.00590 Eigenvalues --- 0.00840 0.00953 0.01089 0.01514 0.01590 Eigenvalues --- 0.01800 0.01859 0.01931 0.02107 0.02120 Eigenvalues --- 0.02180 0.02187 0.02207 0.02223 0.02227 Eigenvalues --- 0.02241 0.02247 0.02255 0.02282 0.02291 Eigenvalues --- 0.02304 0.02317 0.02323 0.02333 0.02427 Eigenvalues --- 0.02529 0.02669 0.02948 0.03154 0.04054 Eigenvalues --- 0.04935 0.05154 0.05576 0.05626 0.05681 Eigenvalues --- 0.05768 0.05917 0.06112 0.06376 0.06853 Eigenvalues --- 0.07919 0.08369 0.08602 0.09380 0.12994 Eigenvalues --- 0.14968 0.15356 0.15610 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16014 Eigenvalues --- 0.16033 0.16092 0.16267 0.17000 0.17371 Eigenvalues --- 0.18103 0.19437 0.20648 0.22066 0.22146 Eigenvalues --- 0.22362 0.23037 0.23298 0.24037 0.24166 Eigenvalues --- 0.24564 0.24902 0.24944 0.25047 0.25204 Eigenvalues --- 0.25262 0.25734 0.25968 0.26189 0.27836 Eigenvalues --- 0.28583 0.28753 0.29720 0.30713 0.32408 Eigenvalues --- 0.32806 0.33632 0.34300 0.34823 0.34977 Eigenvalues --- 0.35011 0.35161 0.35281 0.35391 0.35896 Eigenvalues --- 0.35926 0.35957 0.35999 0.36048 0.36145 Eigenvalues --- 0.36181 0.36233 0.36493 0.36572 0.36646 Eigenvalues --- 0.37314 0.41337 0.42260 0.42929 0.43530 Eigenvalues --- 0.43836 0.44190 0.45187 0.46211 0.46984 Eigenvalues --- 0.47150 0.47311 0.47896 0.48175 0.48416 Eigenvalues --- 0.49115 0.49494 0.49979 0.51468 0.53172 Eigenvalues --- 0.53778 0.54529 0.55798 0.57388 0.60710 Eigenvalues --- 0.63934 0.66459 1.29116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.27557482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50638265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 -0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 -0.00000 0.00000 -0.00001 -0.00001 1.32971 D8 3.02545 0.00000 0.00000 0.00001 0.00001 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 0.00001 0.00001 -1.01600 D11 1.05722 0.00000 0.00000 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0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.923555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591594 2.604999 2 9 0 -3.552944 -0.920478 1.743586 3 9 0 -6.929921 -0.948428 -1.487245 4 8 0 -0.781898 0.294427 -1.226484 5 7 0 -2.161069 1.985832 0.795446 6 7 0 1.557128 -1.052892 0.243437 7 7 0 -1.950211 2.721891 -0.316262 8 7 0 -3.767435 3.465807 0.787364 9 7 0 8.635631 0.817358 -1.739857 10 6 0 -1.499676 -0.194215 -0.122507 11 6 0 -0.867836 -1.558414 0.270546 12 6 0 -1.360731 0.809225 1.041906 13 6 0 -2.968094 -0.399476 -0.485022 14 6 0 -0.773103 -2.485074 -0.938219 15 6 0 0.485782 -1.379681 0.890907 16 6 0 -3.928624 -0.755508 0.453826 17 6 0 -3.409840 -0.237373 -1.795168 18 6 0 2.648445 -0.944542 1.073021 19 6 0 -5.262024 -0.945837 0.152869 20 6 0 -4.739057 -0.419175 -2.150582 21 6 0 -3.254308 2.433103 1.428350 22 6 0 2.387834 -1.199231 2.391993 23 6 0 -5.642914 -0.770319 -1.165510 24 6 0 3.942555 -0.573191 0.491528 25 6 0 -2.938448 3.596717 -0.272012 26 6 0 5.117089 -0.565969 1.250339 27 6 0 4.007947 -0.215533 -0.858634 28 6 0 6.324077 -0.208036 0.682070 29 6 0 5.210751 0.143209 -1.437254 30 6 0 6.377879 0.149733 -0.668850 31 6 0 7.623612 0.518288 -1.260309 32 1 0 -1.528116 -1.995592 1.020871 33 1 0 -0.314400 1.100782 1.115784 34 1 0 -1.681958 0.381170 1.986604 35 1 0 -0.089565 -2.061788 -1.669592 36 1 0 -1.750876 -2.614185 -1.399442 37 1 0 -0.400395 -3.461554 -0.634127 38 1 0 -1.004137 1.236137 -1.314548 39 1 0 -2.679874 0.031785 -2.543814 40 1 0 -5.973353 -1.216789 0.917379 41 1 0 -5.075833 -0.292609 -3.168450 42 1 0 -3.625317 1.984691 2.334774 43 1 0 3.061753 -1.176683 3.230774 44 1 0 -3.056526 4.353977 -1.028556 45 1 0 5.093224 -0.849655 2.293144 46 1 0 3.098818 -0.222904 -1.441298 47 1 0 7.227956 -0.206386 1.273772 48 1 0 5.254372 0.419793 -2.480769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.531999 4.239813 6.277808 0.000000 5 N 4.945806 3.359006 6.046694 2.975091 0.000000 6 N 2.557870 5.327366 8.662342 3.073594 4.833586 7 N 5.861015 4.480912 6.296027 2.843597 1.349866 8 N 7.011068 4.494425 5.887328 4.798611 2.184216 9 N 9.332587 12.795148 15.667425 9.445996 11.151764 10 C 3.792988 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341198 2.383591 3.809154 12 C 3.549681 2.879240 6.364104 2.397011 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953197 4.167440 6.369389 2.794424 4.992099 15 C 1.745063 4.153220 7.799630 2.982113 4.282711 16 C 5.203662 1.353452 3.579491 3.718561 3.279619 17 C 6.194915 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237585 9.914639 4.311614 5.638756 19 C 6.511296 2.334947 2.339200 4.848959 4.315497 20 C 7.345606 4.101551 2.349470 4.125809 4.594471 21 C 5.787840 3.381577 5.783214 4.211282 1.340071 22 C 1.711849 5.982557 10.096135 5.037022 5.778072 23 C 7.454658 3.585159 1.338515 4.976634 4.854376 24 C 3.973770 7.607284 11.057444 5.101449 6.625345 25 C 6.977941 4.984505 6.169845 4.057936 2.082963 26 C 4.699757 8.691285 12.360060 6.455461 7.725944 27 C 4.959939 8.027177 10.980402 4.830940 6.755646 28 C 6.070183 9.959415 13.450746 7.374953 8.764909 29 C 6.275321 9.383578 12.189753 5.998260 7.919845 30 C 6.752024 10.275527 13.378089 7.182917 8.856019 31 C 8.175698 11.662283 14.629015 8.408558 10.105435 32 H 2.792025 2.403771 6.047040 3.294182 4.037720 33 H 3.250903 3.868824 7.398658 2.520910 2.072708 34 H 3.180723 2.292146 6.432462 3.337900 2.055078 35 H 4.378755 4.994734 6.932769 2.495480 5.172115 36 H 4.823065 3.999340 5.441044 3.070645 5.113312 37 H 3.908750 4.695653 7.048285 3.821495 5.900650 38 H 5.136565 4.527647 6.317995 0.971577 2.520439 39 H 6.388158 4.477819 4.487767 2.325221 3.903603 40 H 6.927742 2.574646 2.601779 5.816454 4.980478 41 H 8.293884 5.180879 2.587313 4.749076 5.422141 42 H 5.645989 2.965594 5.842210 4.860513 2.124513 43 H 2.444681 6.784659 11.051939 6.066710 6.573447 44 H 7.932839 5.979221 6.582483 4.657580 3.120407 45 H 4.431688 8.663906 12.603853 6.943613 7.931448 46 H 4.881843 7.407836 10.055053 3.920935 6.127639 47 H 6.771003 10.814733 14.443660 8.405941 9.653414 48 H 7.094603 9.859530 12.301062 6.166482 8.256806 6 7 8 9 10 6 N 0.000000 7 N 5.183018 0.000000 8 N 7.004675 2.252489 0.000000 9 N 7.585281 10.849604 12.932021 0.000000 10 C 3.196138 2.957058 4.400722 10.313271 0.000000 11 C 2.477244 4.453863 5.823880 10.000095 1.553948 12 C 3.552314 2.418760 3.593668 10.376199 1.543390 13 C 4.629821 3.287476 4.147086 11.734638 1.526369 14 C 2.979503 5.374468 6.881617 10.003648 2.537978 15 C 1.293751 4.920794 6.448204 8.841263 2.524754 16 C 5.497834 4.074243 4.237538 12.850940 2.558710 17 C 5.430631 3.615927 4.528895 12.091687 2.539367 18 C 1.375108 6.043217 7.790782 6.845653 4.381688 19 C 6.820594 4.963912 4.700955 14.136339 3.846561 20 C 6.765713 4.583524 4.966755 13.438005 3.828483 21 C 6.058556 2.197211 1.319333 12.410432 3.519473 22 C 2.308199 6.444259 7.888267 7.757176 4.737669 23 C 7.342043 5.152942 5.027514 14.378020 4.311168 24 C 2.445797 6.799616 8.708902 5.379374 5.489858 25 C 6.488048 1.320565 1.351530 11.993278 4.057534 26 C 3.731523 7.950534 9.767514 4.820270 6.767901 27 C 2.814648 6.665003 8.758889 4.822746 5.556640 28 C 4.861068 8.834307 10.739964 3.501492 7.865027 29 C 4.195752 7.693218 9.828347 3.503691 6.846331 30 C 5.051556 8.723382 10.772387 2.586546 7.903966 31 C 6.444539 9.869407 11.943065 1.159134 9.221532 32 H 3.318406 4.921456 5.907279 10.901195 2.133795 33 H 2.983609 2.711942 4.198173 9.398833 2.148316 34 H 3.948018 3.294560 3.911825 10.978589 2.193774 35 H 2.718299 5.308210 7.079383 9.188224 2.805301 36 H 4.009935 5.448553 6.768673 10.943990 2.747712 37 H 3.225471 6.382629 7.832364 10.058901 3.485065 38 H 3.771876 2.024623 4.126170 9.658229 1.926766 39 H 5.186278 3.568062 4.906327 11.371197 2.703086 40 H 7.562355 5.763744 5.177807 14.987364 4.705402 41 H 7.497678 5.195354 5.611244 13.830299 4.698548 42 H 6.360688 3.221403 2.146713 12.972900 3.912060 43 H 3.347149 7.273247 8.611665 7.729908 5.745988 44 H 7.220665 2.096426 2.142850 12.236019 4.891907 45 H 4.092258 8.317146 9.970049 5.620736 7.052043 46 H 2.429818 5.952329 8.106723 5.641594 4.783950 47 H 5.825500 9.764310 11.602595 3.480167 8.838626 48 H 4.822833 7.867069 10.067369 3.484239 7.180222 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526037 3.888266 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480401 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531871 3.652835 1.392085 3.569160 4.867827 18 C 3.658556 4.376089 5.854068 4.257384 2.213509 19 C 4.438242 4.369293 2.442852 4.869305 5.811213 20 C 4.705963 4.807706 2.431211 4.633201 6.121452 21 C 4.792491 2.524273 3.430221 5.995456 5.367909 22 C 3.902427 4.461879 6.132112 4.768148 2.429738 23 C 5.048240 5.069984 2.784825 5.167892 6.493157 24 C 4.915217 5.508070 6.981469 5.285538 3.572004 25 C 5.581862 3.462035 4.001976 6.490049 6.151608 26 C 6.145263 6.625462 8.270997 6.570169 4.715965 27 C 5.181856 5.786612 6.988460 5.292976 4.101437 28 C 7.329153 7.760192 9.367134 7.627596 5.958360 29 C 6.539214 7.055082 8.251955 6.554649 5.483143 30 C 7.503374 7.952842 9.363901 7.625701 6.284008 31 C 8.874734 9.279184 10.659625 8.923495 7.692765 32 H 1.090909 2.809885 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157849 2.616020 34 H 2.714708 1.085759 2.893526 4.194755 3.000041 35 H 2.150169 4.148590 3.528799 1.086877 2.711540 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728595 38 H 3.215683 2.421216 2.687094 3.747321 3.731808 39 H 3.705785 3.898967 2.123131 3.542357 4.879644 40 H 5.157655 5.039497 3.415598 5.665191 6.461243 41 H 5.579982 5.722161 3.413909 5.319241 6.970773 42 H 4.941491 2.860347 3.750659 6.231084 5.504988 43 H 4.934606 5.319148 7.125325 5.813649 3.485945 44 H 6.436956 4.441600 4.785245 7.210743 7.007648 45 H 6.334625 6.780193 8.538485 6.894208 4.845175 46 H 4.521984 5.207607 6.144352 4.512458 3.688532 47 H 8.268995 8.651633 10.348434 8.608268 6.854204 48 H 6.997462 7.504698 8.500775 6.866453 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740134 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401711 4.188878 6.810083 4.132192 4.811312 22 C 6.622011 7.215990 1.368383 7.974849 8.487406 23 C 2.358233 2.380572 8.589995 1.383476 1.382255 24 C 7.873380 7.707105 1.466546 9.218342 9.076060 25 C 4.522074 4.152405 7.324310 5.119993 4.785249 26 C 9.082691 9.060442 2.503789 10.443885 10.427436 27 C 8.062461 7.476706 2.472042 9.353547 8.844246 28 C 10.269844 10.044238 3.769026 11.621624 11.421972 29 C 9.376143 8.636407 3.748345 10.648640 9.991186 30 C 10.406915 9.859913 4.259135 11.720189 11.229669 31 C 11.747977 11.072225 5.686527 13.045319 12.430085 32 H 2.760758 3.816057 4.307098 3.974604 4.780518 33 H 4.116627 4.454891 3.600504 5.440114 5.705875 34 H 2.947703 4.203567 4.620015 4.235612 5.206027 35 H 4.577515 3.790578 4.033220 5.596520 4.954524 36 H 3.410552 2.925405 5.315525 4.185834 3.783055 37 H 4.577633 4.560715 4.306405 5.530247 5.511778 38 H 3.955556 2.861754 4.878237 5.004391 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337462 4.694723 7.037934 4.003438 5.209358 43 H 7.533538 8.247661 2.209211 8.877616 9.507127 44 H 5.391183 4.668300 8.064590 5.860718 5.183901 45 H 9.207915 9.454696 2.733981 10.574554 10.798415 46 H 7.297952 6.518286 2.654317 8.542112 7.872349 47 H 11.200139 11.071678 4.642962 12.561959 12.449132 48 H 9.711880 8.716105 4.613208 10.926829 10.034018 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855589 2.533940 9.729638 0.000000 25 C 2.084465 7.646393 5.213778 8.082038 0.000000 26 C 8.894179 3.025430 11.029767 1.398348 9.194411 27 C 8.061384 3.762846 9.671664 1.398261 7.945425 28 C 9.963835 4.404579 12.121823 2.416877 10.058867 29 C 9.225645 4.943090 10.895432 2.416971 8.927147 30 C 10.118847 5.206623 12.066178 2.792830 9.941486 31 C 11.367698 6.610791 13.329299 4.220242 11.045840 32 H 4.770652 4.224788 4.817999 5.677295 5.910542 33 H 3.242813 3.771053 6.090845 4.616660 3.878311 34 H 2.644686 4.384657 5.191428 5.897560 4.125513 35 H 6.310063 4.835079 5.723782 4.810858 6.487530 36 H 5.977611 5.788437 4.313065 6.336922 6.423141 37 H 6.866266 4.695714 5.916851 5.335818 7.509463 38 H 3.744261 5.583451 5.056316 5.568244 3.225024 39 H 4.677007 7.180478 3.364922 7.309984 4.235173 40 H 4.579958 8.490245 2.155678 9.945894 5.813359 41 H 5.646063 9.351301 2.135780 9.736811 5.299493 42 H 1.077184 6.804309 4.890068 8.198354 3.140979 43 H 7.494793 1.076210 9.760312 2.939980 8.429548 44 H 3.124942 8.495842 5.741653 8.693376 1.076915 45 H 9.011419 2.729672 11.279772 2.155526 9.531947 46 H 7.459991 4.019059 8.763196 2.137852 7.239152 47 H 10.810581 5.065860 13.112109 3.397103 10.963978 48 H 9.577697 5.880654 11.040703 3.397269 9.060561 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398528 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111395 8.060216 7.485264 8.364349 33 H 5.683066 4.930892 6.780154 6.161351 6.991138 34 H 6.904071 6.389559 8.132993 7.699927 8.489169 35 H 6.154081 4.566828 7.078243 5.745376 6.907977 36 H 7.641039 6.261793 8.679120 7.487918 8.616825 37 H 6.509858 5.479100 7.585267 6.717461 7.680338 38 H 6.877182 5.237956 7.731419 6.311448 7.489416 39 H 8.691694 6.901300 9.567391 7.968617 9.250529 40 H 11.114510 10.187399 12.340979 11.509912 12.527428 41 H 11.112879 9.373167 12.032939 10.440345 11.731632 42 H 9.171234 8.561867 10.321334 9.782400 10.604375 43 H 2.918818 4.306083 4.251697 5.305732 5.288018 44 H 9.808528 8.415228 10.570427 9.286844 10.335040 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306453 3.327108 0.000000 34 H 9.856718 2.570079 1.773805 0.000000 35 H 8.143550 3.051623 4.220275 4.676701 0.000000 36 H 9.884978 2.508026 4.710713 4.521306 1.771462 37 H 8.978637 2.481898 4.887177 4.824641 1.768657 38 H 8.657731 4.021543 2.529935 3.476782 3.440757 39 H 10.394513 4.259552 4.486745 4.652161 3.443401 40 H 13.879131 4.514131 6.118354 4.702424 6.482700 41 H 12.867574 5.747770 6.554956 6.208619 5.499040 42 H 11.900142 4.686923 3.637225 2.543452 6.701529 43 H 6.622183 5.159572 4.588948 5.145645 5.893030 44 H 11.350400 6.844941 4.764528 5.173377 7.097593 45 H 4.571778 6.839152 5.867945 6.892895 6.635800 46 H 4.588670 5.532921 4.465520 5.913649 3.687736 47 H 2.665195 8.940582 7.656421 8.957674 8.102593 48 H 2.666931 8.006105 6.664095 8.250552 5.947598 36 37 38 39 40 36 H 0.000000 37 H 1.768485 0.000000 38 H 3.922985 4.784953 0.000000 39 H 3.028825 4.587630 2.402010 0.000000 40 H 5.014946 6.205159 5.974233 4.938198 0.000000 41 H 4.424302 6.190697 4.727867 2.497203 4.284116 42 H 6.213498 6.991143 4.555049 5.339319 4.215657 43 H 6.831304 5.669617 6.558438 8.232408 9.326659 44 H 7.099124 8.263966 3.743664 4.595565 6.582400 45 H 7.974363 6.750613 7.385376 9.197508 11.157807 46 H 5.407357 4.835790 4.356501 5.888436 9.426317 47 H 9.672797 8.510460 8.749149 10.620536 13.244716 48 H 7.710240 7.102910 6.418366 7.943978 11.844308 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389994 7.450773 0.000000 44 H 5.499773 4.153196 9.282426 0.000000 45 H 11.556342 9.167782 2.261188 10.223987 0.000000 46 H 8.355407 8.021608 4.768577 7.681566 4.279782 47 H 13.081437 11.122953 4.704102 11.483388 2.451528 48 H 10.377551 10.221901 6.322819 9.309015 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3681172128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3282842842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 991. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000355 -0.000003502 -0.000002057 2 9 0.000000145 -0.000003818 -0.000001328 3 9 0.000000406 -0.000000423 -0.000001663 4 8 -0.000000136 0.000001578 0.000000596 5 7 -0.000000520 -0.000002050 0.000002584 6 7 0.000000406 0.000000196 -0.000001191 7 7 -0.000000921 -0.000000326 0.000004028 8 7 -0.000001410 -0.000002222 0.000004703 9 7 -0.000000242 0.000005672 0.000001871 10 6 -0.000000007 -0.000000407 -0.000000145 11 6 0.000000551 -0.000000730 -0.000002211 12 6 -0.000000465 -0.000001889 0.000001154 13 6 0.000000153 -0.000000372 -0.000000623 14 6 0.000000938 0.000001106 -0.000003361 15 6 0.000000383 -0.000001091 -0.000001820 16 6 0.000000206 -0.000002066 -0.000001279 17 6 0.000000181 0.000001300 -0.000000366 18 6 0.000000311 -0.000000538 -0.000001014 19 6 0.000000250 -0.000002150 -0.000001601 20 6 0.000000235 0.000001327 -0.000000738 21 6 -0.000001007 -0.000003057 0.000003317 22 6 0.000000264 -0.000002514 -0.000001502 23 6 0.000000358 -0.000000397 -0.000001261 24 6 0.000000058 0.000000730 -0.000000470 25 6 -0.000001502 -0.000000931 0.000005274 26 6 0.000000005 0.000000082 -0.000000424 27 6 0.000000050 0.000002655 0.000000322 28 6 0.000000013 0.000001344 0.000000163 29 6 0.000000013 0.000003983 0.000000769 30 6 -0.000000084 0.000003259 0.000000885 31 6 -0.000000020 0.000004602 0.000001401 32 1 0.000000590 -0.000002025 -0.000002783 33 1 -0.000000547 -0.000001707 0.000001665 34 1 -0.000000276 -0.000003463 0.000000633 35 1 0.000000848 0.000002383 -0.000002818 36 1 0.000000997 0.000001359 -0.000003699 37 1 0.000001290 0.000000749 -0.000004827 38 1 -0.000000378 0.000001441 0.000001878 39 1 0.000000137 0.000002636 0.000000009 40 1 0.000000352 -0.000003494 -0.000001982 41 1 0.000000277 0.000002659 -0.000000578 42 1 -0.000000999 -0.000004774 0.000002857 43 1 0.000000154 -0.000003483 -0.000001356 44 1 -0.000001568 0.000000300 0.000006245 45 1 0.000000111 -0.000001452 -0.000000706 46 1 0.000000100 0.000003206 0.000000045 47 1 -0.000000047 0.000000822 0.000000296 48 1 -0.000000009 0.000005494 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000068 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=-1.92D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00193 0.00258 0.00332 0.00389 0.00587 Eigenvalues --- 0.00844 0.00959 0.01098 0.01519 0.01589 Eigenvalues --- 0.01781 0.01861 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02207 0.02222 0.02227 Eigenvalues --- 0.02241 0.02246 0.02255 0.02283 0.02291 Eigenvalues --- 0.02303 0.02317 0.02322 0.02333 0.02426 Eigenvalues --- 0.02529 0.02654 0.02957 0.03143 0.04047 Eigenvalues --- 0.04936 0.05163 0.05581 0.05658 0.05683 Eigenvalues --- 0.05766 0.05924 0.06135 0.06381 0.06865 Eigenvalues --- 0.07930 0.08371 0.08606 0.09381 0.12982 Eigenvalues --- 0.14774 0.15345 0.15600 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16033 0.16095 0.16272 0.17002 0.17353 Eigenvalues --- 0.18036 0.19474 0.20729 0.21946 0.22064 Eigenvalues --- 0.22345 0.23003 0.23256 0.23999 0.24173 Eigenvalues --- 0.24557 0.24889 0.24937 0.25034 0.25197 Eigenvalues --- 0.25262 0.25749 0.25959 0.26159 0.27823 Eigenvalues --- 0.28594 0.28755 0.29745 0.30700 0.32377 Eigenvalues --- 0.32867 0.33633 0.34311 0.34763 0.34977 Eigenvalues --- 0.35008 0.35127 0.35290 0.35389 0.35897 Eigenvalues --- 0.35924 0.35953 0.35998 0.36047 0.36145 Eigenvalues --- 0.36161 0.36238 0.36500 0.36579 0.36639 Eigenvalues --- 0.37342 0.41280 0.42251 0.42929 0.43396 Eigenvalues --- 0.43751 0.44299 0.45110 0.46208 0.46941 Eigenvalues --- 0.47160 0.47321 0.47884 0.48178 0.48411 Eigenvalues --- 0.49103 0.49477 0.49983 0.51438 0.53146 Eigenvalues --- 0.53799 0.54584 0.55801 0.57371 0.60800 Eigenvalues --- 0.64010 0.66436 1.29127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.36327974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92591573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 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2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.944689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591632 2.605006 2 9 0 -3.552940 -0.920445 1.743603 3 9 0 -6.929928 -0.948418 -1.487217 4 8 0 -0.781896 0.294394 -1.226496 5 7 0 -2.161038 1.985837 0.795416 6 7 0 1.557120 -1.052902 0.243447 7 7 0 -1.950167 2.721884 -0.316298 8 7 0 -3.767401 3.465816 0.787303 9 7 0 8.635598 0.817440 -1.739844 10 6 0 -1.499673 -0.194229 -0.122509 11 6 0 -0.867842 -1.558429 0.270557 12 6 0 -1.360711 0.809225 1.041890 13 6 0 -2.968094 -0.399482 -0.485015 14 6 0 -0.773114 -2.485100 -0.938201 15 6 0 0.485776 -1.379700 0.890916 16 6 0 -3.928623 -0.755492 0.453841 17 6 0 -3.409842 -0.237396 -1.795163 18 6 0 2.648439 -0.944559 1.073029 19 6 0 -5.262026 -0.945815 0.152891 20 6 0 -4.739062 -0.419192 -2.150569 21 6 0 -3.254283 2.433118 1.428304 22 6 0 2.387833 -1.199264 2.391999 23 6 0 -5.642919 -0.770315 -1.165488 24 6 0 3.942544 -0.573193 0.491536 25 6 0 -2.938403 3.596712 -0.272067 26 6 0 5.117094 -0.566049 1.250323 27 6 0 4.007914 -0.215439 -0.858602 28 6 0 6.324077 -0.208095 0.682055 29 6 0 5.210713 0.143325 -1.437220 30 6 0 6.377857 0.149773 -0.668840 31 6 0 7.623584 0.518351 -1.260297 32 1 0 -1.528127 -1.995596 1.020885 33 1 0 -0.314377 1.100774 1.115756 34 1 0 -1.681936 0.381187 1.986597 35 1 0 -0.089573 -2.061822 -1.669576 36 1 0 -1.750888 -2.614209 -1.399423 37 1 0 -0.400411 -3.461579 -0.634101 38 1 0 -1.004119 1.236107 -1.314565 39 1 0 -2.679876 0.031744 -2.543815 40 1 0 -5.973354 -1.216750 0.917408 41 1 0 -5.075841 -0.292640 -3.168438 42 1 0 -3.625303 1.984713 2.334727 43 1 0 3.061754 -1.176718 3.230778 44 1 0 -3.056471 4.353966 -1.028619 45 1 0 5.093246 -0.849817 2.293105 46 1 0 3.098772 -0.222753 -1.441247 47 1 0 7.227968 -0.206506 1.273737 48 1 0 5.254318 0.419985 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532016 4.239812 6.277807 0.000000 5 N 4.945833 3.359006 6.046699 2.975087 0.000000 6 N 2.557870 5.327357 8.662337 3.073586 4.833560 7 N 5.861039 4.480918 6.296045 2.843594 1.349866 8 N 7.011098 4.494417 5.887316 4.798598 2.184217 9 N 9.332587 12.795120 15.667407 9.445966 11.151683 10 C 3.793001 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549705 2.879241 6.364107 2.397009 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824994 14 C 3.953188 4.167451 6.369392 2.794419 4.992097 15 C 1.745063 4.153218 7.799627 2.982117 4.282708 16 C 5.203667 1.353452 3.579491 3.718560 3.279621 17 C 6.194921 3.606923 3.604356 2.740855 3.635020 18 C 2.534962 6.237576 9.914635 4.311614 5.638738 19 C 6.511298 2.334948 2.339200 4.848958 4.315501 20 C 7.345608 4.101550 2.349470 4.125807 4.594475 21 C 5.787869 3.381566 5.783201 4.211270 1.340071 22 C 1.711849 5.982553 10.096133 5.037033 5.778077 23 C 7.454660 3.585159 1.338515 4.976633 4.854381 24 C 3.973770 7.607269 11.057437 5.101439 6.625308 25 C 6.977967 4.984505 6.169852 4.057926 2.082963 26 C 4.699759 8.691284 12.360059 6.455469 7.725948 27 C 4.959935 8.027143 10.980383 4.830896 6.755543 28 C 6.070185 9.959407 13.450742 7.374951 8.764894 29 C 6.275319 9.383542 12.189731 5.998215 7.919736 30 C 6.752023 10.275504 13.378075 7.182893 8.855953 31 C 8.175698 11.662257 14.628999 8.408531 10.105360 32 H 2.792024 2.403776 6.047033 3.294182 4.037725 33 H 3.250936 3.868825 7.398660 2.520906 2.072707 34 H 3.180743 2.292150 6.432469 3.337899 2.055079 35 H 4.378747 4.994742 6.932775 2.495473 5.172108 36 H 4.823058 3.999356 5.441050 3.070639 5.113313 37 H 3.908732 4.695666 7.048288 3.821491 5.900650 38 H 5.136582 4.527648 6.318003 0.971577 2.520432 39 H 6.388165 4.477818 4.487767 2.325219 3.903606 40 H 6.927741 2.574645 2.601779 5.816453 4.980482 41 H 8.293887 5.180879 2.587313 4.749075 5.422146 42 H 5.646018 2.965570 5.842179 4.860499 2.124512 43 H 2.444681 6.784655 11.051936 6.066721 6.573455 44 H 7.932865 5.979223 6.582496 4.657571 3.120407 45 H 4.431692 8.663918 12.603859 6.943638 7.931497 46 H 4.881837 7.407788 10.055025 3.920860 6.127491 47 H 6.771006 10.814734 14.443660 8.405950 9.653425 48 H 7.094599 9.859483 12.301032 6.166418 8.256660 6 7 8 9 10 6 N 0.000000 7 N 5.182990 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585279 10.849507 12.931927 0.000000 10 C 3.196126 2.957061 4.400713 10.313241 0.000000 11 C 2.477243 4.453864 5.823874 10.000092 1.553948 12 C 3.552290 2.418759 3.593668 10.376141 1.543390 13 C 4.629814 3.287486 4.147073 11.734613 1.526368 14 C 2.979509 5.374467 6.881607 10.003662 2.537977 15 C 1.293751 4.920790 6.448200 8.841262 2.524754 16 C 5.497826 4.074254 4.237527 12.850915 2.558710 17 C 5.430625 3.615941 4.528880 12.091665 2.539366 18 C 1.375108 6.043195 7.790767 6.845653 4.381682 19 C 6.820588 4.963926 4.700944 14.136317 3.846561 20 C 6.765708 4.583541 4.966740 13.437986 3.828483 21 C 6.058532 2.197211 1.319333 12.410351 3.519464 22 C 2.308199 6.444262 7.888278 7.757176 4.737673 23 C 7.342038 5.152959 5.027501 14.378000 4.311168 24 C 2.445796 6.799572 8.708865 5.379374 5.489844 25 C 6.488019 1.320565 1.351530 11.993174 4.057530 26 C 3.731520 7.950534 9.767526 4.820271 6.767903 27 C 2.814649 6.664885 8.758776 4.822746 5.556599 28 C 4.861065 8.834285 10.739954 3.501492 7.865022 29 C 4.195752 7.693090 9.828223 3.503691 6.846289 30 C 5.051554 8.723304 10.772314 2.586546 7.903941 31 C 6.444538 9.869316 11.942979 1.159134 9.221504 32 H 3.318408 4.921462 5.907277 10.901196 2.133795 33 H 2.983578 2.711934 4.198176 9.398764 2.148315 34 H 3.947995 3.294561 3.911829 10.978532 2.193776 35 H 2.718304 5.308203 7.079368 9.188237 2.805299 36 H 4.009940 5.448556 6.768663 10.944002 2.747713 37 H 3.225483 6.382629 7.832357 10.058933 3.485065 38 H 3.771857 2.024618 4.126158 9.658172 1.926767 39 H 5.186273 3.568075 4.906313 11.371176 2.703085 40 H 7.562348 5.763758 5.177798 14.987341 4.705402 41 H 7.497674 5.195372 5.611229 13.830282 4.698547 42 H 6.360665 3.221402 2.146714 12.972831 3.912045 43 H 3.347148 7.273252 8.611681 7.729908 5.745993 44 H 7.220636 2.096426 2.142850 12.235903 4.891904 45 H 4.092253 8.317193 9.970115 5.620737 7.052061 46 H 2.429821 5.952158 8.106560 5.641595 4.783887 47 H 5.825496 9.764315 11.602616 3.480167 8.838629 48 H 4.822834 7.866895 10.067196 3.484238 7.180166 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858310 4.479687 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376073 5.854063 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869312 5.811210 20 C 4.705960 4.807708 2.431211 4.633201 6.121450 21 C 4.792486 2.524273 3.430206 5.995448 5.367905 22 C 3.902427 4.461883 6.132113 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167895 6.493155 24 C 4.915215 5.508039 6.981457 5.285544 3.572003 25 C 5.581859 3.462034 4.001974 6.490042 6.151603 26 C 6.145260 6.625465 8.270998 6.570156 4.715963 27 C 5.181855 5.786531 6.988428 5.293008 4.101435 28 C 7.329149 7.760180 9.367130 7.627588 5.958358 29 C 6.539212 7.054999 8.251922 6.554680 5.483142 30 C 7.503371 7.952792 9.363881 7.625713 6.284007 31 C 8.874731 9.279129 10.659602 8.923509 7.692764 32 H 1.090909 2.809891 2.624656 2.155847 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616017 34 H 2.714711 1.085759 2.893529 4.194758 3.000036 35 H 2.150168 4.148584 3.528802 1.086877 2.711538 36 H 2.164088 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215682 2.421211 2.687099 3.747318 3.731807 39 H 3.705781 3.898968 2.123131 3.542350 4.879643 40 H 5.157656 5.039499 3.415598 5.665200 6.461240 41 H 5.579979 5.722163 3.413908 5.319238 6.970770 42 H 4.941482 2.860346 3.750634 6.231072 5.504983 43 H 4.934606 5.319154 7.125327 5.813644 3.485945 44 H 6.436953 4.441599 4.785246 7.210736 7.007643 45 H 6.334620 6.780230 8.538498 6.894177 4.845172 46 H 4.521983 5.207489 6.144305 4.512513 3.688531 47 H 8.268991 8.651640 10.348436 8.608251 6.854202 48 H 6.997461 7.504589 8.500729 6.866499 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740131 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748247 1.387872 8.077299 2.420073 0.000000 21 C 3.401697 4.188863 6.810069 4.132178 4.811296 22 C 6.622009 7.215993 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873368 7.707097 1.466545 9.218332 9.076052 25 C 4.522075 4.152404 7.324291 5.119997 4.785252 26 C 9.082691 9.060444 2.503789 10.443884 10.427437 27 C 8.062431 7.476680 2.472040 9.353521 8.844224 28 C 10.269838 10.044235 3.769026 11.621619 11.421969 29 C 9.376110 8.636379 3.748344 10.648612 9.991162 30 C 10.406894 9.859897 4.259134 11.720172 11.229654 31 C 11.747954 11.072205 5.686526 13.045299 12.430068 32 H 2.760757 3.816051 4.307099 3.974601 4.780510 33 H 4.116628 4.454891 3.600484 5.440116 5.705875 34 H 2.947708 4.203571 4.619995 4.235618 5.206032 35 H 4.577522 3.790579 4.033221 5.596528 4.954527 36 H 3.410564 2.925403 5.315527 4.185846 3.783055 37 H 4.577642 4.560712 4.306410 5.530255 5.511777 38 H 3.955559 2.861763 4.878226 5.004396 4.169978 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627493 1.078833 3.401773 41 H 3.827695 2.159742 8.836262 3.390063 1.079579 42 H 3.337433 4.694697 7.037923 4.003407 5.209328 43 H 7.533537 8.247664 2.209210 8.877613 9.507128 44 H 5.391187 4.668304 8.064570 5.860727 5.183910 45 H 9.207927 9.454708 2.733980 10.574563 10.798424 46 H 7.297908 6.518246 2.654314 8.542075 7.872317 47 H 11.200140 11.071681 4.642962 12.561959 12.449134 48 H 9.711837 8.716066 4.613207 10.926792 10.033985 21 22 23 24 25 21 C 0.000000 22 C 6.779113 0.000000 23 C 4.763960 8.793901 0.000000 24 C 7.855556 2.533940 9.729630 0.000000 25 C 2.084464 7.646400 5.213783 8.081995 0.000000 26 C 8.894191 3.025434 11.029766 1.398347 9.194416 27 C 8.061284 3.762842 9.671642 1.398261 7.945304 28 C 9.963828 4.404582 12.121819 2.416876 10.058849 29 C 9.225536 4.943087 10.895407 2.416971 8.927013 30 C 10.118784 5.206623 12.066162 2.792830 9.941404 31 C 11.367625 6.610791 13.329282 4.220242 11.045745 32 H 4.770650 4.224788 4.817993 5.677295 5.910542 33 H 3.242819 3.771062 6.090846 4.616622 3.878308 34 H 2.644690 4.384655 5.191434 5.897527 4.125515 35 H 6.310050 4.835074 5.723788 4.810862 6.487517 36 H 5.977603 5.788433 4.313071 6.336927 6.423136 37 H 6.866261 4.695706 5.916854 5.335831 7.509457 38 H 3.744249 5.583456 5.056324 5.568218 3.225014 39 H 4.676993 7.180482 3.364923 7.309977 4.235171 40 H 4.579945 8.490240 2.155678 9.945883 5.813364 41 H 5.646048 9.351302 2.135780 9.736806 5.299497 42 H 1.077185 6.804322 4.890037 8.198326 3.140979 43 H 7.494808 1.076210 9.760310 2.939979 8.429558 44 H 3.124941 8.495848 5.741663 8.693330 1.076914 45 H 9.011480 2.729680 11.279780 2.155525 9.532005 46 H 7.459844 4.019052 8.763164 2.137852 7.238977 47 H 10.810601 5.065865 13.112110 3.397103 10.963991 48 H 9.577547 5.880650 11.040670 3.397268 9.060375 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683070 4.930791 6.780140 6.161250 6.991078 34 H 6.904069 6.389485 8.132978 7.699851 8.489120 35 H 6.154066 4.566860 7.078233 5.745406 6.907987 36 H 7.641027 6.261820 8.679112 7.487944 8.616835 37 H 6.509839 5.479157 7.585260 6.717518 7.680364 38 H 6.877185 5.237878 7.731408 6.311367 7.489369 39 H 8.691697 6.901274 9.567389 7.968588 9.250513 40 H 11.114508 10.187373 12.340972 11.509884 12.527409 41 H 11.112881 9.373148 12.032937 10.440324 11.731620 42 H 9.171250 8.561777 10.321332 9.782304 10.604321 43 H 2.918825 4.306077 4.251702 5.305727 5.288018 44 H 9.808532 8.415100 10.570406 9.286699 10.334951 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142088 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306387 3.327114 0.000000 34 H 9.856665 2.570088 1.773805 0.000000 35 H 8.143562 3.051623 4.220263 4.676699 0.000000 36 H 9.884989 2.508027 4.710710 4.521315 1.771463 37 H 8.978667 2.481900 4.887173 4.824646 1.768657 38 H 8.657678 4.021543 2.529925 3.476779 3.440750 39 H 10.394494 4.259545 4.486744 4.652164 3.443397 40 H 13.879111 4.514129 6.118356 4.702429 6.482709 41 H 12.867560 5.747761 6.554956 6.208624 5.499042 42 H 11.900079 4.686916 3.637234 2.543455 6.701513 43 H 6.622183 5.159573 4.588959 5.145644 5.893025 44 H 11.350295 6.844942 4.764524 5.173378 7.097580 45 H 4.571779 6.839147 5.867993 6.892925 6.635768 46 H 4.588671 5.532925 4.465375 5.913546 3.687798 47 H 2.665194 8.940580 7.656429 8.957675 8.102574 48 H 2.666931 8.006109 6.663966 8.250454 5.947645 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784950 0.000000 39 H 3.028815 4.587622 2.402022 0.000000 40 H 5.014960 6.205170 5.974237 4.938198 0.000000 41 H 4.424298 6.190693 4.727878 2.497203 4.284116 42 H 6.213485 6.991134 4.555035 5.339297 4.215626 43 H 6.831300 5.669608 6.558444 8.232413 9.326654 44 H 7.099120 8.263960 3.743656 4.595567 6.582409 45 H 7.974335 6.750563 7.385406 9.197520 11.157815 46 H 5.407404 4.835883 4.356379 5.888396 9.426281 47 H 9.672780 8.510436 8.749154 10.620539 13.244715 48 H 7.710281 7.102991 6.418255 7.943938 11.844271 41 42 43 44 45 41 H 0.000000 42 H 6.129863 0.000000 43 H 10.389995 7.450791 0.000000 44 H 5.499783 4.153195 9.282436 0.000000 45 H 11.556350 9.167845 2.261206 10.224045 0.000000 46 H 8.355380 8.021476 4.768567 7.681383 4.279781 47 H 13.081439 11.122978 4.704111 11.483399 2.451530 48 H 10.377522 10.221767 6.322812 9.308813 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3697369019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3299039512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3326 2921. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000288 -0.000003413 -0.000002272 2 9 0.000000180 -0.000003756 -0.000001525 3 9 0.000000407 -0.000000417 -0.000001622 4 8 0.000000172 0.000001405 0.000000338 5 7 -0.000001230 -0.000001781 0.000002905 6 7 0.000000390 0.000000294 -0.000001321 7 7 -0.000000963 -0.000000263 0.000003759 8 7 -0.000001256 -0.000002861 0.000004972 9 7 -0.000000253 0.000005627 0.000001893 10 6 0.000000032 -0.000000445 -0.000000200 11 6 0.000000428 -0.000000548 -0.000002073 12 6 -0.000000319 -0.000002020 0.000001421 13 6 0.000000114 -0.000000371 -0.000000814 14 6 0.000000926 0.000000929 -0.000003592 15 6 0.000000441 -0.000001128 -0.000001497 16 6 0.000000064 -0.000002191 -0.000000875 17 6 0.000000245 0.000001305 -0.000000382 18 6 -0.000000037 -0.000000663 -0.000001109 19 6 0.000000501 -0.000002127 -0.000001364 20 6 0.000000166 0.000001291 -0.000000738 21 6 -0.000000944 -0.000003460 0.000003680 22 6 0.000000324 -0.000002554 -0.000001195 23 6 0.000000299 -0.000000356 -0.000001604 24 6 0.000000320 0.000000760 -0.000000307 25 6 -0.000001322 -0.000000424 0.000005098 26 6 0.000000220 0.000000097 -0.000000203 27 6 0.000000113 0.000002783 -0.000000254 28 6 -0.000000118 0.000001287 0.000000547 29 6 -0.000000068 0.000003910 0.000000695 30 6 -0.000000021 0.000003365 0.000000558 31 6 -0.000000189 0.000004579 0.000001441 32 1 0.000000666 -0.000002051 -0.000002801 33 1 -0.000000467 -0.000001721 0.000001777 34 1 -0.000000378 -0.000003463 0.000000456 35 1 0.000000803 0.000002327 -0.000002780 36 1 0.000001038 0.000001365 -0.000003667 37 1 0.000001239 0.000000788 -0.000004808 38 1 -0.000000539 0.000001545 0.000001839 39 1 0.000000097 0.000002682 0.000000060 40 1 0.000000320 -0.000003514 -0.000001974 41 1 0.000000259 0.000002680 -0.000000623 42 1 -0.000000888 -0.000004467 0.000002626 43 1 0.000000220 -0.000003482 -0.000001306 44 1 -0.000001536 0.000000376 0.000006077 45 1 0.000000125 -0.000001378 -0.000000745 46 1 0.000000198 0.000003172 0.000000058 47 1 -0.000000016 0.000000838 0.000000386 48 1 -0.000000053 0.000005450 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000085 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= -4.50D-11 DEPred=-2.94D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00145 0.00289 0.00330 0.00366 0.00593 Eigenvalues --- 0.00838 0.00951 0.01081 0.01518 0.01591 Eigenvalues --- 0.01803 0.01860 0.01931 0.02107 0.02121 Eigenvalues --- 0.02180 0.02187 0.02206 0.02223 0.02227 Eigenvalues --- 0.02241 0.02248 0.02255 0.02282 0.02291 Eigenvalues --- 0.02307 0.02317 0.02323 0.02333 0.02426 Eigenvalues --- 0.02529 0.02669 0.02960 0.03148 0.04057 Eigenvalues --- 0.04936 0.05153 0.05575 0.05621 0.05681 Eigenvalues --- 0.05769 0.05918 0.06106 0.06376 0.06852 Eigenvalues --- 0.07908 0.08375 0.08607 0.09382 0.12996 Eigenvalues --- 0.14992 0.15330 0.15610 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16014 Eigenvalues --- 0.16033 0.16093 0.16268 0.16999 0.17376 Eigenvalues --- 0.18118 0.19451 0.20689 0.22062 0.22177 Eigenvalues --- 0.22359 0.23050 0.23305 0.24046 0.24170 Eigenvalues --- 0.24577 0.24913 0.24940 0.25067 0.25206 Eigenvalues --- 0.25272 0.25754 0.25968 0.26218 0.27848 Eigenvalues --- 0.28608 0.28765 0.29730 0.30753 0.32421 Eigenvalues --- 0.32815 0.33646 0.34303 0.34829 0.34977 Eigenvalues --- 0.35012 0.35172 0.35278 0.35395 0.35896 Eigenvalues --- 0.35927 0.35959 0.36001 0.36048 0.36146 Eigenvalues --- 0.36191 0.36238 0.36500 0.36575 0.36655 Eigenvalues --- 0.37322 0.41304 0.42257 0.42929 0.43530 Eigenvalues --- 0.43878 0.44220 0.45216 0.46210 0.46968 Eigenvalues --- 0.47175 0.47310 0.47906 0.48182 0.48414 Eigenvalues --- 0.49126 0.49515 0.50018 0.51471 0.53172 Eigenvalues --- 0.53789 0.54522 0.55775 0.57377 0.60659 Eigenvalues --- 0.63903 0.66456 1.29112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.86270968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50455 0.49545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 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3.13987 D98 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.719565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591612 2.605002 2 9 0 -3.552943 -0.920459 1.743594 3 9 0 -6.929924 -0.948424 -1.487231 4 8 0 -0.781897 0.294411 -1.226491 5 7 0 -2.161054 1.985834 0.795431 6 7 0 1.557124 -1.052897 0.243441 7 7 0 -1.950194 2.721885 -0.316283 8 7 0 -3.767415 3.465815 0.787339 9 7 0 8.635615 0.817399 -1.739849 10 6 0 -1.499675 -0.194222 -0.122509 11 6 0 -0.867839 -1.558422 0.270551 12 6 0 -1.360721 0.809225 1.041897 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773109 -2.485087 -0.938211 15 6 0 0.485779 -1.379691 0.890911 16 6 0 -3.928624 -0.755499 0.453833 17 6 0 -3.409841 -0.237387 -1.795166 18 6 0 2.648442 -0.944550 1.073024 19 6 0 -5.262025 -0.945825 0.152879 20 6 0 -4.739060 -0.419186 -2.150577 21 6 0 -3.254291 2.433114 1.428332 22 6 0 2.387833 -1.199247 2.391996 23 6 0 -5.642917 -0.770317 -1.165500 24 6 0 3.942550 -0.573192 0.491532 25 6 0 -2.938428 3.596714 -0.272038 26 6 0 5.117091 -0.566010 1.250331 27 6 0 4.007931 -0.215485 -0.858618 28 6 0 6.324077 -0.208066 0.682063 29 6 0 5.210732 0.143268 -1.437236 30 6 0 6.377869 0.149753 -0.668844 31 6 0 7.623599 0.518319 -1.260302 32 1 0 -1.528121 -1.995594 1.020877 33 1 0 -0.314388 1.100778 1.115769 34 1 0 -1.681947 0.381178 1.986600 35 1 0 -0.089569 -2.061805 -1.669585 36 1 0 -1.750882 -2.614198 -1.399433 37 1 0 -0.400403 -3.461566 -0.634114 38 1 0 -1.004132 1.236121 -1.314559 39 1 0 -2.679875 0.031761 -2.543816 40 1 0 -5.973355 -1.216768 0.917393 41 1 0 -5.075837 -0.292628 -3.168445 42 1 0 -3.625302 1.984709 2.334759 43 1 0 3.061753 -1.176699 3.230776 44 1 0 -3.056503 4.353970 -1.028588 45 1 0 5.093235 -0.849738 2.293124 46 1 0 3.098796 -0.222827 -1.441273 47 1 0 7.227962 -0.206448 1.273755 48 1 0 5.254346 0.419891 -2.480742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532007 4.239813 6.277807 0.000000 5 N 4.945818 3.359004 6.046696 2.975089 0.000000 6 N 2.557870 5.327362 8.662340 3.073590 4.833573 7 N 5.861027 4.480911 6.296031 2.843594 1.349866 8 N 7.011081 4.494421 5.887329 4.798608 2.184217 9 N 9.332587 12.795135 15.667417 9.445982 11.151724 10 C 3.792994 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549692 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953193 4.167448 6.369391 2.794422 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237581 9.914637 4.311614 5.638747 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787852 3.381573 5.783216 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037028 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607277 11.057441 5.101445 6.625327 25 C 6.977954 4.984502 6.169847 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455466 7.725946 27 C 4.959937 8.027161 10.980393 4.830919 6.755595 28 C 6.070184 9.959412 13.450744 7.374953 8.764902 29 C 6.275320 9.383560 12.189743 5.998238 7.919791 30 C 6.752023 10.275516 13.378083 7.182906 8.855987 31 C 8.175698 11.662271 14.629008 8.408545 10.105398 32 H 2.792025 2.403776 6.047036 3.294182 4.037722 33 H 3.250918 3.868824 7.398659 2.520908 2.072708 34 H 3.180732 2.292147 6.432465 3.337899 2.055079 35 H 4.378751 4.994740 6.932773 2.495477 5.172112 36 H 4.823061 3.999350 5.441047 3.070642 5.113312 37 H 3.908741 4.695661 7.048287 3.821493 5.900650 38 H 5.136575 4.527646 6.317996 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325220 3.903606 40 H 6.927742 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646000 2.965588 5.842209 4.860510 2.124513 43 H 2.444681 6.784657 11.051937 6.066716 6.573450 44 H 7.932852 5.979218 6.582486 4.657577 3.120407 45 H 4.431689 8.663912 12.603856 6.943626 7.931473 46 H 4.881840 7.407813 10.055040 3.920898 6.127565 47 H 6.771004 10.814734 14.443660 8.405946 9.653420 48 H 7.094601 9.859508 12.301048 6.166451 8.256733 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004663 2.252489 0.000000 9 N 7.585280 10.849560 12.931973 0.000000 10 C 3.196132 2.957058 4.400720 10.313256 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552302 2.418760 3.593668 10.376170 1.543390 13 C 4.629818 3.287477 4.147085 11.734627 1.526369 14 C 2.979506 5.374466 6.881615 10.003655 2.537978 15 C 1.293751 4.920792 6.448202 8.841263 2.524754 16 C 5.497831 4.074244 4.237536 12.850928 2.558710 17 C 5.430628 3.615931 4.528896 12.091677 2.539367 18 C 1.375108 6.043208 7.790773 6.845653 4.381685 19 C 6.820591 4.963913 4.700954 14.136328 3.846561 20 C 6.765711 4.583528 4.966757 13.437997 3.828483 21 C 6.058544 2.197211 1.319333 12.410389 3.519471 22 C 2.308199 6.444262 7.888270 7.757176 4.737671 23 C 7.342040 5.152946 5.027515 14.378011 4.311168 24 C 2.445797 6.799597 8.708883 5.379374 5.489852 25 C 6.488035 1.320565 1.351530 11.993229 4.057532 26 C 3.731521 7.950538 9.767519 4.820271 6.767903 27 C 2.814649 6.664947 8.758832 4.822746 5.556620 28 C 4.861067 8.834300 10.739958 3.501492 7.865025 29 C 4.195752 7.693157 9.828285 3.503690 6.846311 30 C 5.051555 8.723347 10.772349 2.586546 7.903954 31 C 6.444538 9.869366 11.943021 1.159134 9.221519 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983593 2.711940 4.198173 9.398798 2.148316 34 H 3.948007 3.294560 3.911826 10.978561 2.193774 35 H 2.718301 5.308205 7.079379 9.188231 2.805300 36 H 4.009938 5.448551 6.768673 10.943996 2.747712 37 H 3.225477 6.382628 7.832363 10.058917 3.485065 38 H 3.771869 2.024619 4.126166 9.658204 1.926766 39 H 5.186275 3.568067 4.906329 11.371187 2.703085 40 H 7.562353 5.763745 5.177805 14.987353 4.705402 41 H 7.497676 5.195360 5.611247 13.830291 4.698548 42 H 6.360676 3.221403 2.146713 12.972861 3.912057 43 H 3.347149 7.273252 8.611670 7.729908 5.745990 44 H 7.220652 2.096426 2.142850 12.235965 4.891906 45 H 4.092255 8.317174 9.970080 5.620736 7.052052 46 H 2.429820 5.952245 8.106642 5.641594 4.783919 47 H 5.825498 9.764317 11.602604 3.480167 8.838628 48 H 4.822834 7.866985 10.067282 3.484238 7.180194 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376080 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792491 2.524273 3.430219 5.995456 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508054 6.981464 5.285541 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151606 26 C 6.145262 6.625463 8.270998 6.570162 4.715963 27 C 5.181856 5.786571 6.988445 5.292993 4.101436 28 C 7.329151 7.760186 9.367133 7.627592 5.958359 29 C 6.539213 7.055041 8.251939 6.554665 5.483143 30 C 7.503373 7.952817 9.363892 7.625708 6.284008 31 C 8.874732 9.279157 10.659615 8.923502 7.692765 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705781 3.898968 2.123131 3.542351 4.879642 40 H 5.157657 5.039498 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750656 6.231084 5.504985 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785244 7.210739 7.007646 45 H 6.334622 6.780212 8.538492 6.894192 4.845173 46 H 4.521984 5.207547 6.144329 4.512486 3.688532 47 H 8.268993 8.651637 10.348435 8.608259 6.854203 48 H 6.997462 7.504643 8.500753 6.866477 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188879 6.810074 4.132191 4.811313 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707101 1.466545 9.218337 9.076056 25 C 4.522072 4.152407 7.324302 5.119993 4.785252 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062447 7.476694 2.472041 9.353535 8.844235 28 C 10.269842 10.044237 3.769026 11.621622 11.421971 29 C 9.376127 8.636394 3.748345 10.648627 9.991175 30 C 10.406905 9.859906 4.259135 11.720181 11.229662 31 C 11.747967 11.072216 5.686527 13.045310 12.430078 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116628 4.454891 3.600494 5.440115 5.705876 34 H 2.947705 4.203569 4.620005 4.235614 5.206030 35 H 4.577520 3.790578 4.033220 5.596525 4.954525 36 H 3.410560 2.925403 5.315526 4.185842 3.783054 37 H 4.577639 4.560712 4.306407 5.530252 5.511777 38 H 3.955555 2.861756 4.878235 5.004390 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337458 4.694722 7.037925 4.003435 5.209357 43 H 7.533538 8.247662 2.209210 8.877614 9.507127 44 H 5.391182 4.668302 8.064582 5.860718 5.183905 45 H 9.207921 9.454702 2.733980 10.574559 10.798420 46 H 7.297931 6.518267 2.654316 8.542094 7.872334 47 H 11.200140 11.071680 4.642962 12.561960 12.449133 48 H 9.711859 8.716087 4.613208 10.926811 10.034003 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855571 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213780 8.082018 0.000000 26 C 8.894182 3.025431 11.029767 1.398348 9.194416 27 C 8.061333 3.762844 9.671653 1.398261 7.945366 28 C 9.963829 4.404580 12.121822 2.416876 10.058860 29 C 9.225589 4.943088 10.895420 2.416971 8.927082 30 C 10.118813 5.206623 12.066171 2.792830 9.941448 31 C 11.367659 6.610790 13.329292 4.220242 11.045796 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771056 6.090846 4.616641 3.878311 34 H 2.644687 4.384655 5.191431 5.897543 4.125513 35 H 6.310059 4.835076 5.723785 4.810860 6.487525 36 H 5.977612 5.788435 4.313068 6.336925 6.423139 37 H 6.866267 4.695710 5.916853 5.335824 7.509461 38 H 3.744257 5.583457 5.056317 5.568235 3.225020 39 H 4.677008 7.180479 3.364922 7.309981 4.235176 40 H 4.579956 8.490243 2.155678 9.945889 5.813358 41 H 5.646065 9.351301 2.135780 9.736809 5.299497 42 H 1.077184 6.804310 4.890066 8.198337 3.140979 43 H 7.494796 1.076210 9.760311 2.939979 8.429553 44 H 3.124942 8.495846 5.741655 8.693356 1.076915 45 H 9.011446 2.729676 11.279776 2.155525 9.531978 46 H 7.459917 4.019056 8.763180 2.137852 7.239066 47 H 10.810588 5.065862 13.112110 3.397103 10.963987 48 H 9.577621 5.880652 11.040688 3.397269 9.060471 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111396 8.060215 7.485266 8.364350 33 H 5.683068 4.930841 6.780147 6.161300 6.991108 34 H 6.904070 6.389521 8.132985 7.699889 8.489144 35 H 6.154074 4.566845 7.078238 5.745392 6.907982 36 H 7.641033 6.261807 8.679116 7.487931 8.616830 37 H 6.509848 5.479129 7.585263 6.717490 7.680351 38 H 6.877188 5.237921 7.731418 6.311411 7.489397 39 H 8.691695 6.901288 9.567391 7.968603 9.250522 40 H 11.114510 10.187387 12.340976 11.509899 12.527420 41 H 11.112880 9.373158 12.032938 10.440335 11.731627 42 H 9.171237 8.561819 10.321328 9.782349 10.604344 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808533 8.415167 10.570420 9.286775 10.335000 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306420 3.327111 0.000000 34 H 9.856691 2.570083 1.773806 0.000000 35 H 8.143556 3.051623 4.220269 4.676700 0.000000 36 H 9.884984 2.508026 4.710711 4.521310 1.771463 37 H 8.978652 2.481899 4.887174 4.824643 1.768657 38 H 8.657709 4.021543 2.529933 3.476781 3.440753 39 H 10.394504 4.259547 4.486745 4.652163 3.443398 40 H 13.879122 4.514131 6.118355 4.702426 6.482706 41 H 12.867568 5.747765 6.554957 6.208622 5.499040 42 H 11.900106 4.686924 3.637227 2.543453 6.701526 43 H 6.622182 5.159573 4.588952 5.145644 5.893028 44 H 11.350352 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839149 5.867969 6.892909 6.635784 46 H 4.588670 5.532924 4.465447 5.913597 3.687768 47 H 2.665194 8.940581 7.656425 8.957674 8.102584 48 H 2.666931 8.006108 6.664030 8.250503 5.947623 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028818 4.587624 2.402014 0.000000 40 H 5.014955 6.205167 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727869 2.497203 4.284116 42 H 6.213500 6.991144 4.555045 5.339319 4.215653 43 H 6.831302 5.669613 6.558444 8.232410 9.326656 44 H 7.099122 8.263963 3.743660 4.595569 6.582399 45 H 7.974348 6.750587 7.385395 9.197514 11.157811 46 H 5.407381 4.835837 4.356443 5.888416 9.426300 47 H 9.672788 8.510447 8.749157 10.620538 13.244716 48 H 7.710262 7.102952 6.418314 7.943959 11.844291 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389994 7.450775 0.000000 44 H 5.499779 4.153195 9.282432 0.000000 45 H 11.556346 9.167808 2.261197 10.224019 0.000000 46 H 8.355394 8.021541 4.768572 7.681477 4.279781 47 H 13.081439 11.122960 4.704106 11.483398 2.451529 48 H 10.377538 10.221832 6.322815 9.308917 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688053034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289723698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000371 -0.000003464 -0.000002069 2 9 0.000000184 -0.000003795 -0.000001406 3 9 0.000000394 -0.000000417 -0.000001662 4 8 -0.000000070 0.000001483 0.000000519 5 7 -0.000000642 -0.000001982 0.000002720 6 7 0.000000373 0.000000241 -0.000001235 7 7 -0.000001094 -0.000000265 0.000004028 8 7 -0.000001391 -0.000002364 0.000004693 9 7 -0.000000192 0.000005668 0.000001878 10 6 0.000000032 -0.000000367 -0.000000212 11 6 0.000000515 -0.000000695 -0.000002128 12 6 -0.000000428 -0.000001942 0.000001220 13 6 0.000000129 -0.000000412 -0.000000588 14 6 0.000000933 0.000001055 -0.000003437 15 6 0.000000358 -0.000001115 -0.000001785 16 6 0.000000199 -0.000002087 -0.000001203 17 6 0.000000178 0.000001311 -0.000000397 18 6 0.000000276 -0.000000567 -0.000000984 19 6 0.000000316 -0.000002142 -0.000001549 20 6 0.000000238 0.000001332 -0.000000765 21 6 -0.000001002 -0.000003263 0.000003427 22 6 0.000000265 -0.000002530 -0.000001461 23 6 0.000000333 -0.000000405 -0.000001291 24 6 0.000000092 0.000000732 -0.000000407 25 6 -0.000001356 -0.000000724 0.000005163 26 6 0.000000082 0.000000082 -0.000000350 27 6 0.000000099 0.000002696 0.000000149 28 6 0.000000013 0.000001347 0.000000223 29 6 0.000000025 0.000003976 0.000000723 30 6 -0.000000032 0.000003289 0.000000822 31 6 -0.000000231 0.000004563 0.000001433 32 1 0.000000622 -0.000002019 -0.000002795 33 1 -0.000000529 -0.000001720 0.000001708 34 1 -0.000000311 -0.000003461 0.000000600 35 1 0.000000829 0.000002354 -0.000002802 36 1 0.000001007 0.000001356 -0.000003698 37 1 0.000001272 0.000000753 -0.000004818 38 1 -0.000000403 0.000001491 0.000001856 39 1 0.000000123 0.000002651 0.000000017 40 1 0.000000344 -0.000003499 -0.000001978 41 1 0.000000276 0.000002665 -0.000000604 42 1 -0.000000960 -0.000004710 0.000002829 43 1 0.000000167 -0.000003497 -0.000001334 44 1 -0.000001565 0.000000326 0.000006199 45 1 0.000000123 -0.000001432 -0.000000718 46 1 0.000000136 0.000003207 0.000000039 47 1 -0.000000065 0.000000813 0.000000325 48 1 -0.000000035 0.000005484 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000029 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= -4.09D-12 DEPred=-2.72D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00173 0.00267 0.00334 0.00386 0.00584 Eigenvalues --- 0.00847 0.00956 0.01096 0.01522 0.01588 Eigenvalues --- 0.01790 0.01861 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02207 0.02223 0.02227 Eigenvalues --- 0.02241 0.02246 0.02255 0.02284 0.02291 Eigenvalues --- 0.02304 0.02317 0.02322 0.02333 0.02426 Eigenvalues --- 0.02529 0.02657 0.02961 0.03129 0.04043 Eigenvalues --- 0.04937 0.05169 0.05581 0.05654 0.05680 Eigenvalues --- 0.05766 0.05929 0.06124 0.06382 0.06869 Eigenvalues --- 0.07910 0.08366 0.08613 0.09383 0.12983 Eigenvalues --- 0.14853 0.15318 0.15597 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16034 0.16095 0.16270 0.17014 0.17357 Eigenvalues --- 0.18016 0.19472 0.20766 0.21913 0.22056 Eigenvalues --- 0.22333 0.23006 0.23258 0.23995 0.24172 Eigenvalues --- 0.24568 0.24889 0.24933 0.25039 0.25198 Eigenvalues --- 0.25265 0.25774 0.25956 0.26153 0.27828 Eigenvalues --- 0.28648 0.28753 0.29763 0.30705 0.32390 Eigenvalues --- 0.32890 0.33653 0.34308 0.34753 0.34977 Eigenvalues --- 0.35009 0.35126 0.35289 0.35393 0.35898 Eigenvalues --- 0.35924 0.35952 0.36000 0.36048 0.36145 Eigenvalues --- 0.36156 0.36241 0.36511 0.36588 0.36637 Eigenvalues --- 0.37349 0.41288 0.42267 0.42929 0.43334 Eigenvalues --- 0.43743 0.44326 0.45131 0.46213 0.46932 Eigenvalues --- 0.47172 0.47319 0.47869 0.48170 0.48410 Eigenvalues --- 0.49095 0.49486 0.50023 0.51432 0.53120 Eigenvalues --- 0.53790 0.54578 0.55767 0.57353 0.60752 Eigenvalues --- 0.64060 0.66439 1.29124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.43765526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68585 0.31415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 0.00000 2.61208 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 0.00000 1.86665 A3 2.09235 0.00000 -0.00000 0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A15 1.93689 -0.00000 -0.00000 0.00000 0.00000 1.93689 A16 1.94658 0.00000 -0.00000 0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 -0.00000 0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 -0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 -0.00000 -0.00000 0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 0.00000 -0.00000 0.00000 2.16018 A42 2.12901 -0.00000 -0.00000 0.00000 -0.00000 2.12901 A43 2.05676 0.00000 -0.00000 0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 -0.00000 0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 0.00000 2.21102 A48 2.04463 0.00000 -0.00000 0.00000 -0.00000 2.04463 A49 2.11429 0.00000 -0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 -0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 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2.07134 0.00000 -0.00000 0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 0.00000 2.10154 A77 2.09034 0.00000 -0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 0.00000 2.10125 A80 2.08999 0.00000 -0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 A85 3.14169 -0.00000 -0.00000 0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13504 0.00000 -0.00000 -0.00000 -0.00000 3.13504 D5 -2.87138 -0.00000 0.00000 -0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 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0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.731987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591617 2.605004 2 9 0 -3.552943 -0.920454 1.743596 3 9 0 -6.929925 -0.948423 -1.487228 4 8 0 -0.781896 0.294406 -1.226493 5 7 0 -2.161050 1.985835 0.795426 6 7 0 1.557123 -1.052898 0.243443 7 7 0 -1.950188 2.721884 -0.316288 8 7 0 -3.767410 3.465817 0.787330 9 7 0 8.635610 0.817411 -1.739848 10 6 0 -1.499674 -0.194224 -0.122509 11 6 0 -0.867840 -1.558423 0.270553 12 6 0 -1.360719 0.809225 1.041895 13 6 0 -2.968094 -0.399481 -0.485018 14 6 0 -0.773111 -2.485092 -0.938206 15 6 0 0.485778 -1.379693 0.890913 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409841 -0.237391 -1.795166 18 6 0 2.648441 -0.944552 1.073026 19 6 0 -5.262025 -0.945822 0.152882 20 6 0 -4.739060 -0.419189 -2.150576 21 6 0 -3.254288 2.433116 1.428325 22 6 0 2.387834 -1.199251 2.391997 23 6 0 -5.642917 -0.770317 -1.165498 24 6 0 3.942549 -0.573193 0.491533 25 6 0 -2.938422 3.596714 -0.272046 26 6 0 5.117093 -0.566025 1.250328 27 6 0 4.007926 -0.215468 -0.858612 28 6 0 6.324078 -0.208078 0.682060 29 6 0 5.210726 0.143288 -1.437231 30 6 0 6.377865 0.149759 -0.668843 31 6 0 7.623595 0.518328 -1.260301 32 1 0 -1.528123 -1.995593 1.020881 33 1 0 -0.314386 1.100777 1.115766 34 1 0 -1.681945 0.381181 1.986598 35 1 0 -0.089570 -2.061812 -1.669581 36 1 0 -1.750884 -2.614202 -1.399428 37 1 0 -0.400406 -3.461571 -0.634108 38 1 0 -1.004130 1.236116 -1.314563 39 1 0 -2.679874 0.031755 -2.543816 40 1 0 -5.973355 -1.216762 0.917396 41 1 0 -5.075837 -0.292633 -3.168444 42 1 0 -3.625301 1.984712 2.334752 43 1 0 3.061754 -1.176703 3.230776 44 1 0 -3.056495 4.353968 -1.028597 45 1 0 5.093239 -0.849767 2.293117 46 1 0 3.098788 -0.222799 -1.441264 47 1 0 7.227965 -0.206472 1.273748 48 1 0 5.254337 0.419925 -2.480733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532010 4.239813 6.277807 0.000000 5 N 4.945823 3.359004 6.046697 2.975089 0.000000 6 N 2.557870 5.327361 8.662339 3.073589 4.833570 7 N 5.861031 4.480912 6.296033 2.843594 1.349866 8 N 7.011085 4.494420 5.887327 4.798607 2.184217 9 N 9.332587 12.795131 15.667414 9.445977 11.151713 10 C 3.792996 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549696 2.879240 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953191 4.167448 6.369391 2.794422 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282709 16 C 5.203666 1.353452 3.579491 3.718561 3.279619 17 C 6.194919 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237580 9.914636 4.311614 5.638745 19 C 6.511298 2.334948 2.339200 4.848958 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787857 3.381571 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037029 5.778076 23 C 7.454660 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607276 11.057440 5.101443 6.625322 25 C 6.977958 4.984502 6.169849 4.057932 2.082963 26 C 4.699758 8.691286 12.360060 6.455467 7.725950 27 C 4.959937 8.027155 10.980390 4.830911 6.755579 28 C 6.070184 9.959411 13.450744 7.374953 8.764902 29 C 6.275320 9.383555 12.189739 5.998230 7.919774 30 C 6.752023 10.275513 13.378080 7.182902 8.855978 31 C 8.175698 11.662267 14.629005 8.408541 10.105388 32 H 2.792024 2.403776 6.047036 3.294182 4.037722 33 H 3.250923 3.868824 7.398659 2.520908 2.072708 34 H 3.180736 2.292146 6.432465 3.337899 2.055079 35 H 4.378750 4.994740 6.932773 2.495477 5.172112 36 H 4.823060 3.999350 5.441047 3.070642 5.113312 37 H 3.908738 4.695662 7.048287 3.821494 5.900650 38 H 5.136578 4.527646 6.317996 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903607 40 H 6.927743 2.574646 2.601779 5.816454 4.980479 41 H 8.293886 5.180879 2.587313 4.749076 5.422146 42 H 5.646005 2.965584 5.842204 4.860509 2.124513 43 H 2.444681 6.784658 11.051938 6.066717 6.573452 44 H 7.932856 5.979218 6.582488 4.657576 3.120407 45 H 4.431690 8.663916 12.603857 6.943630 7.931484 46 H 4.881839 7.407805 10.055035 3.920884 6.127540 47 H 6.771005 10.814735 14.443661 8.405948 9.653425 48 H 7.094600 9.859500 12.301043 6.166440 8.256710 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004659 2.252489 0.000000 9 N 7.585280 10.849546 12.931960 0.000000 10 C 3.196130 2.957059 4.400719 10.313252 0.000000 11 C 2.477244 4.453862 5.823878 10.000093 1.553948 12 C 3.552299 2.418760 3.593668 10.376162 1.543390 13 C 4.629816 3.287479 4.147083 11.734622 1.526369 14 C 2.979507 5.374466 6.881614 10.003658 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497830 4.074245 4.237534 12.850924 2.558710 17 C 5.430627 3.615933 4.528894 12.091673 2.539367 18 C 1.375108 6.043206 7.790772 6.845653 4.381684 19 C 6.820590 4.963915 4.700952 14.136325 3.846561 20 C 6.765710 4.583531 4.966756 13.437993 3.828483 21 C 6.058541 2.197211 1.319333 12.410378 3.519470 22 C 2.308199 6.444263 7.888272 7.757176 4.737672 23 C 7.342039 5.152948 5.027513 14.378007 4.311168 24 C 2.445796 6.799591 8.708878 5.379374 5.489850 25 C 6.488031 1.320565 1.351530 11.993214 4.057532 26 C 3.731521 7.950540 9.767523 4.820271 6.767904 27 C 2.814649 6.664928 8.758814 4.822746 5.556613 28 C 4.861066 8.834300 10.739959 3.501492 7.865025 29 C 4.195753 7.693137 9.828265 3.503690 6.846304 30 C 5.051555 8.723336 10.772339 2.586546 7.903950 31 C 6.444538 9.869353 11.943009 1.159134 9.221514 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983589 2.711939 4.198174 9.398789 2.148316 34 H 3.948004 3.294560 3.911826 10.978554 2.193775 35 H 2.718302 5.308206 7.079378 9.188233 2.805300 36 H 4.009939 5.448553 6.768672 10.943998 2.747712 37 H 3.225480 6.382628 7.832362 10.058922 3.485065 38 H 3.771867 2.024620 4.126165 9.658196 1.926766 39 H 5.186274 3.568069 4.906328 11.371183 2.703085 40 H 7.562352 5.763747 5.177803 14.987350 4.705402 41 H 7.497675 5.195362 5.611245 13.830288 4.698548 42 H 6.360673 3.221403 2.146714 12.972852 3.912056 43 H 3.347149 7.273253 8.611673 7.729907 5.745991 44 H 7.220648 2.096426 2.142850 12.235949 4.891906 45 H 4.092254 8.317184 9.970094 5.620737 7.052056 46 H 2.429821 5.952217 8.106614 5.641594 4.783909 47 H 5.825497 9.764322 11.602611 3.480167 8.838629 48 H 4.822834 7.866957 10.067254 3.484238 7.180185 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376079 5.854065 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121450 21 C 4.792490 2.524273 3.430218 5.995455 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508050 6.981462 5.285542 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145261 6.625466 8.270998 6.570160 4.715963 27 C 5.181856 5.786559 6.988439 5.292999 4.101436 28 C 7.329151 7.760186 9.367132 7.627591 5.958359 29 C 6.539213 7.055028 8.251933 6.554671 5.483143 30 C 7.503372 7.952811 9.363889 7.625710 6.284007 31 C 8.874732 9.279149 10.659611 8.923505 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705781 3.898969 2.123131 3.542351 4.879642 40 H 5.157657 5.039497 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750653 6.231082 5.504985 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007645 45 H 6.334621 6.780220 8.538495 6.894186 4.845172 46 H 4.521984 5.207528 6.144321 4.512497 3.688532 47 H 8.268992 8.651641 10.348436 8.608256 6.854203 48 H 6.997462 7.504626 8.500745 6.866486 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188877 6.810073 4.132189 4.811311 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707100 1.466545 9.218336 9.076055 25 C 4.522073 4.152407 7.324299 5.119993 4.785253 26 C 9.082692 9.060443 2.503789 10.443885 10.427437 27 C 8.062442 7.476689 2.472041 9.353530 8.844231 28 C 10.269842 10.044236 3.769026 11.621621 11.421970 29 C 9.376122 8.636389 3.748345 10.648622 9.991170 30 C 10.406902 9.859903 4.259135 11.720178 11.229659 31 C 11.747963 11.072212 5.686526 13.045307 12.430074 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116627 4.454892 3.600492 5.440115 5.705876 34 H 2.947705 4.203569 4.620003 4.235614 5.206030 35 H 4.577520 3.790578 4.033220 5.596525 4.954525 36 H 3.410560 2.925402 5.315526 4.185842 3.783054 37 H 4.577639 4.560712 4.306408 5.530252 5.511777 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694719 7.037924 4.003430 5.209353 43 H 7.533538 8.247663 2.209210 8.877615 9.507127 44 H 5.391182 4.668304 8.064580 5.860720 5.183907 45 H 9.207924 9.454704 2.733980 10.574561 10.798422 46 H 7.297923 6.518259 2.654315 8.542088 7.872328 47 H 11.200141 11.071680 4.642962 12.561960 12.449134 48 H 9.711852 8.716079 4.613208 10.926805 10.033996 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855567 2.533940 9.729633 0.000000 25 C 2.084465 7.646398 5.213781 8.082013 0.000000 26 C 8.894186 3.025432 11.029767 1.398348 9.194419 27 C 8.061317 3.762843 9.671649 1.398261 7.945347 28 C 9.963830 4.404580 12.121821 2.416876 10.058860 29 C 9.225572 4.943088 10.895416 2.416971 8.927061 30 C 10.118805 5.206623 12.066168 2.792830 9.941436 31 C 11.367649 6.610790 13.329288 4.220242 11.045782 32 H 4.770652 4.224788 4.817996 5.677295 5.910542 33 H 3.242815 3.771058 6.090846 4.616636 3.878311 34 H 2.644687 4.384656 5.191431 5.897540 4.125513 35 H 6.310058 4.835076 5.723785 4.810861 6.487525 36 H 5.977611 5.788435 4.313068 6.336926 6.423139 37 H 6.866266 4.695708 5.916853 5.335827 7.509461 38 H 3.744256 5.583458 5.056317 5.568231 3.225020 39 H 4.677007 7.180480 3.364923 7.309979 4.235176 40 H 4.579954 8.490243 2.155678 9.945888 5.813359 41 H 5.646064 9.351302 2.135780 9.736808 5.299499 42 H 1.077184 6.804313 4.890062 8.198333 3.140979 43 H 7.494799 1.076210 9.760311 2.939979 8.429555 44 H 3.124942 8.495847 5.741657 8.693350 1.076915 45 H 9.011460 2.729677 11.279778 2.155525 9.531991 46 H 7.459893 4.019055 8.763174 2.137852 7.239037 47 H 10.810594 5.065863 13.112111 3.397103 10.963992 48 H 9.577597 5.880652 11.040682 3.397269 9.060440 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683071 4.930826 6.780147 6.161285 6.991100 34 H 6.904072 6.389510 8.132986 7.699878 8.489138 35 H 6.154071 4.566851 7.078236 5.745398 6.907984 36 H 7.641030 6.261812 8.679115 7.487937 8.616832 37 H 6.509844 5.479140 7.585261 6.717501 7.680356 38 H 6.877190 5.237908 7.731418 6.311399 7.489391 39 H 8.691696 6.901283 9.567390 7.968598 9.250519 40 H 11.114510 10.187382 12.340976 11.509894 12.527417 41 H 11.112881 9.373154 12.032938 10.440331 11.731624 42 H 9.171242 8.561805 10.321330 9.782334 10.604337 43 H 2.918822 4.306079 4.251699 5.305728 5.288017 44 H 9.808536 8.415146 10.570420 9.286752 10.334987 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306411 3.327111 0.000000 34 H 9.856685 2.570083 1.773806 0.000000 35 H 8.143559 3.051623 4.220269 4.676700 0.000000 36 H 9.884986 2.508026 4.710711 4.521310 1.771463 37 H 8.978658 2.481899 4.887174 4.824643 1.768657 38 H 8.657701 4.021543 2.529933 3.476781 3.440754 39 H 10.394500 4.259547 4.486746 4.652163 3.443398 40 H 13.879119 4.514131 6.118355 4.702426 6.482706 41 H 12.867565 5.747764 6.554958 6.208622 5.499040 42 H 11.900098 4.686923 3.637228 2.543453 6.701524 43 H 6.622182 5.159573 4.588954 5.145645 5.893027 44 H 11.350337 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839148 5.867980 6.892918 6.635778 46 H 4.588670 5.532925 4.465423 5.913581 3.687780 47 H 2.665194 8.940580 7.656429 8.957678 8.102580 48 H 2.666931 8.006109 6.664010 8.250488 5.947632 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028817 4.587624 2.402014 0.000000 40 H 5.014955 6.205167 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213497 6.991142 4.555044 5.339316 4.215648 43 H 6.831302 5.669612 6.558446 8.232411 9.326657 44 H 7.099122 8.263963 3.743660 4.595570 6.582400 45 H 7.974343 6.750577 7.385402 9.197516 11.157813 46 H 5.407391 4.835855 4.356423 5.888409 9.426294 47 H 9.672785 8.510442 8.749160 10.620539 13.244717 48 H 7.710270 7.102967 6.418296 7.943951 11.844285 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389995 7.450779 0.000000 44 H 5.499781 4.153195 9.282433 0.000000 45 H 11.556347 9.167821 2.261200 10.224032 0.000000 46 H 8.355389 8.021519 4.768570 7.681446 4.279781 47 H 13.081439 11.122967 4.704107 11.483403 2.451529 48 H 10.377532 10.221810 6.322814 9.308884 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690106915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291777554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3036 359. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000366 -0.000003440 -0.000002073 2 9 0.000000175 -0.000003800 -0.000001397 3 9 0.000000411 -0.000000418 -0.000001656 4 8 -0.000000075 0.000001472 0.000000542 5 7 -0.000000747 -0.000001958 0.000002823 6 7 0.000000320 0.000000211 -0.000001249 7 7 -0.000001029 -0.000000282 0.000003955 8 7 -0.000001348 -0.000002449 0.000004812 9 7 -0.000000186 0.000005659 0.000001874 10 6 0.000000046 -0.000000384 -0.000000231 11 6 0.000000517 -0.000000704 -0.000002120 12 6 -0.000000415 -0.000001971 0.000001212 13 6 0.000000129 -0.000000397 -0.000000607 14 6 0.000000932 0.000001050 -0.000003439 15 6 0.000000395 -0.000001107 -0.000001795 16 6 0.000000205 -0.000002092 -0.000001189 17 6 0.000000163 0.000001317 -0.000000404 18 6 0.000000243 -0.000000545 -0.000001001 19 6 0.000000306 -0.000002150 -0.000001546 20 6 0.000000251 0.000001337 -0.000000753 21 6 -0.000001020 -0.000003236 0.000003401 22 6 0.000000242 -0.000002560 -0.000001406 23 6 0.000000316 -0.000000403 -0.000001318 24 6 0.000000120 0.000000744 -0.000000418 25 6 -0.000001394 -0.000000691 0.000005121 26 6 0.000000139 0.000000105 -0.000000321 27 6 0.000000128 0.000002702 0.000000079 28 6 0.000000016 0.000001394 0.000000130 29 6 0.000000125 0.000003950 0.000000775 30 6 0.000000012 0.000003302 0.000000770 31 6 -0.000000378 0.000004525 0.000001512 32 1 0.000000628 -0.000002015 -0.000002806 33 1 -0.000000523 -0.000001708 0.000001705 34 1 -0.000000307 -0.000003467 0.000000596 35 1 0.000000831 0.000002356 -0.000002803 36 1 0.000001011 0.000001357 -0.000003697 37 1 0.000001271 0.000000759 -0.000004820 38 1 -0.000000398 0.000001501 0.000001863 39 1 0.000000114 0.000002650 0.000000024 40 1 0.000000344 -0.000003504 -0.000001980 41 1 0.000000277 0.000002668 -0.000000596 42 1 -0.000000928 -0.000004675 0.000002770 43 1 0.000000182 -0.000003498 -0.000001321 44 1 -0.000001564 0.000000339 0.000006188 45 1 0.000000107 -0.000001402 -0.000000703 46 1 0.000000126 0.000003176 0.000000040 47 1 -0.000000090 0.000000837 0.000000334 48 1 -0.000000044 0.000005443 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001973 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 0.000000028 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= 6.96D-11 DEPred=-4.73D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00155 0.00285 0.00322 0.00369 0.00591 Eigenvalues --- 0.00842 0.00954 0.01088 0.01519 0.01589 Eigenvalues --- 0.01802 0.01860 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02207 0.02223 0.02227 Eigenvalues --- 0.02241 0.02247 0.02255 0.02282 0.02291 Eigenvalues --- 0.02307 0.02317 0.02323 0.02333 0.02426 Eigenvalues --- 0.02530 0.02669 0.02958 0.03152 0.04053 Eigenvalues --- 0.04933 0.05151 0.05581 0.05635 0.05680 Eigenvalues --- 0.05769 0.05910 0.06123 0.06377 0.06852 Eigenvalues --- 0.07908 0.08371 0.08616 0.09386 0.13006 Eigenvalues --- 0.14975 0.15358 0.15610 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16011 0.16014 Eigenvalues --- 0.16034 0.16093 0.16266 0.17000 0.17388 Eigenvalues --- 0.18090 0.19407 0.20676 0.22069 0.22134 Eigenvalues --- 0.22368 0.23047 0.23293 0.24015 0.24164 Eigenvalues --- 0.24563 0.24904 0.24941 0.25048 0.25205 Eigenvalues --- 0.25245 0.25766 0.25972 0.26177 0.27849 Eigenvalues --- 0.28586 0.28772 0.29723 0.30679 0.32425 Eigenvalues --- 0.32804 0.33639 0.34297 0.34817 0.34977 Eigenvalues --- 0.35009 0.35153 0.35288 0.35396 0.35900 Eigenvalues --- 0.35925 0.35951 0.35998 0.36049 0.36146 Eigenvalues --- 0.36170 0.36235 0.36491 0.36572 0.36645 Eigenvalues --- 0.37349 0.41457 0.42322 0.42929 0.43510 Eigenvalues --- 0.43812 0.44301 0.45144 0.46222 0.47022 Eigenvalues --- 0.47164 0.47316 0.47897 0.48173 0.48423 Eigenvalues --- 0.49094 0.49498 0.50040 0.51497 0.53154 Eigenvalues --- 0.53785 0.54557 0.55795 0.57394 0.60665 Eigenvalues --- 0.63938 0.66459 1.29115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.29152425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54802782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 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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=-1.097339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591597 2.604999 2 9 0 -3.552945 -0.920481 1.743587 3 9 0 -6.929921 -0.948426 -1.487245 4 8 0 -0.781897 0.294427 -1.226483 5 7 0 -2.161067 1.985832 0.795447 6 7 0 1.557128 -1.052893 0.243437 7 7 0 -1.950205 2.721891 -0.316259 8 7 0 -3.767432 3.465807 0.787361 9 7 0 8.635628 0.817362 -1.739858 10 6 0 -1.499676 -0.194216 -0.122506 11 6 0 -0.867836 -1.558416 0.270546 12 6 0 -1.360730 0.809223 1.041908 13 6 0 -2.968095 -0.399476 -0.485021 14 6 0 -0.773104 -2.485075 -0.938220 15 6 0 0.485782 -1.379683 0.890907 16 6 0 -3.928624 -0.755509 0.453827 17 6 0 -3.409840 -0.237371 -1.795167 18 6 0 2.648444 -0.944543 1.073021 19 6 0 -5.262024 -0.945838 0.152869 20 6 0 -4.739057 -0.419172 -2.150581 21 6 0 -3.254308 2.433103 1.428348 22 6 0 2.387834 -1.199233 2.391993 23 6 0 -5.642915 -0.770318 -1.165510 24 6 0 3.942554 -0.573191 0.491528 25 6 0 -2.938442 3.596718 -0.272012 26 6 0 5.117087 -0.565963 1.250340 27 6 0 4.007947 -0.215538 -0.858636 28 6 0 6.324075 -0.208029 0.682071 29 6 0 5.210750 0.143204 -1.437256 30 6 0 6.377878 0.149735 -0.668851 31 6 0 7.623610 0.518290 -1.260310 32 1 0 -1.528117 -1.995594 1.020871 33 1 0 -0.314399 1.100779 1.115787 34 1 0 -1.681959 0.381169 1.986606 35 1 0 -0.089566 -2.061787 -1.669592 36 1 0 -1.750877 -2.614185 -1.399443 37 1 0 -0.400395 -3.461554 -0.634129 38 1 0 -1.004134 1.236137 -1.314544 39 1 0 -2.679874 0.031788 -2.543813 40 1 0 -5.973354 -1.216791 0.917378 41 1 0 -5.075834 -0.292604 -3.168449 42 1 0 -3.625320 1.984690 2.334771 43 1 0 3.061753 -1.176686 3.230773 44 1 0 -3.056517 4.353979 -1.028556 45 1 0 5.093222 -0.849644 2.293146 46 1 0 3.098818 -0.222914 -1.441301 47 1 0 7.227953 -0.206374 1.273774 48 1 0 5.254372 0.419784 -2.480772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.531998 4.239813 6.277808 0.000000 5 N 4.945806 3.359010 6.046695 2.975090 0.000000 6 N 2.557870 5.327366 8.662342 3.073593 4.833585 7 N 5.861014 4.480917 6.296031 2.843595 1.349866 8 N 7.011069 4.494429 5.887327 4.798608 2.184217 9 N 9.332587 12.795148 15.667423 9.445994 11.151759 10 C 3.792987 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341198 2.383591 3.809154 12 C 3.549680 2.879242 6.364105 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953197 4.167440 6.369389 2.794423 4.992099 15 C 1.745063 4.153221 7.799630 2.982112 4.282711 16 C 5.203663 1.353452 3.579491 3.718561 3.279621 17 C 6.194915 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237585 9.914639 4.311613 5.638754 19 C 6.511297 2.334947 2.339200 4.848959 4.315499 20 C 7.345606 4.101551 2.349470 4.125809 4.594471 21 C 5.787842 3.381580 5.783213 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037021 5.778070 23 C 7.454659 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607284 11.057444 5.101447 6.625342 25 C 6.977941 4.984509 6.169848 4.057934 2.082963 26 C 4.699757 8.691285 12.360059 6.455458 7.725938 27 C 4.959939 8.027178 10.980402 4.830940 6.755646 28 C 6.070183 9.959414 13.450745 7.374950 8.764902 29 C 6.275321 9.383578 12.189752 5.998260 7.919844 30 C 6.752024 10.275527 13.378088 7.182915 8.856015 31 C 8.175698 11.662283 14.629013 8.408556 10.105430 32 H 2.792025 2.403771 6.047040 3.294182 4.037721 33 H 3.250901 3.868825 7.398658 2.520910 2.072708 34 H 3.180724 2.292147 6.432462 3.337899 2.055078 35 H 4.378755 4.994734 6.932769 2.495479 5.172113 36 H 4.823065 3.999340 5.441044 3.070645 5.113312 37 H 3.908750 4.695653 7.048286 3.821495 5.900650 38 H 5.136563 4.527648 6.317997 0.971577 2.520436 39 H 6.388158 4.477819 4.487767 2.325221 3.903602 40 H 6.927742 2.574645 2.601779 5.816454 4.980481 41 H 8.293884 5.180879 2.587313 4.749076 5.422141 42 H 5.645992 2.965595 5.842205 4.860511 2.124513 43 H 2.444681 6.784659 11.051939 6.066709 6.573445 44 H 7.932838 5.979225 6.582488 4.657578 3.120407 45 H 4.431688 8.663905 12.603852 6.943610 7.931440 46 H 4.881843 7.407838 10.055053 3.920936 6.127642 47 H 6.771003 10.814732 14.443658 8.405938 9.653406 48 H 7.094603 9.859531 12.301061 6.166483 8.256807 6 7 8 9 10 6 N 0.000000 7 N 5.183015 0.000000 8 N 7.004674 2.252489 0.000000 9 N 7.585281 10.849596 12.932015 0.000000 10 C 3.196137 2.957059 4.400721 10.313269 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553948 12 C 3.552313 2.418760 3.593668 10.376197 1.543390 13 C 4.629821 3.287479 4.147085 11.734637 1.526369 14 C 2.979503 5.374467 6.881615 10.003647 2.537978 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497834 4.074247 4.237540 12.850939 2.558710 17 C 5.430631 3.615928 4.528891 12.091684 2.539367 18 C 1.375108 6.043212 7.790781 6.845653 4.381687 19 C 6.820594 4.963916 4.700957 14.136337 3.846561 20 C 6.765713 4.583526 4.966752 13.438003 3.828483 21 C 6.058556 2.197211 1.319333 12.410428 3.519471 22 C 2.308199 6.444255 7.888266 7.757176 4.737668 23 C 7.342043 5.152946 5.027514 14.378018 4.311168 24 C 2.445797 6.799610 8.708899 5.379374 5.489857 25 C 6.488045 1.320565 1.351530 11.993269 4.057533 26 C 3.731523 7.950525 9.767508 4.820270 6.767899 27 C 2.814648 6.665001 8.758889 4.822745 5.556641 28 C 4.861068 8.834297 10.739957 3.501491 7.865025 29 C 4.195752 7.693214 9.828346 3.503690 6.846331 30 C 5.051555 8.723375 10.772382 2.586546 7.903964 31 C 6.444539 9.869398 11.943059 1.159134 9.221530 32 H 3.318406 4.921457 5.907281 10.901195 2.133795 33 H 2.983608 2.711940 4.198173 9.398831 2.148316 34 H 3.948019 3.294560 3.911826 10.978588 2.193774 35 H 2.718299 5.308208 7.079380 9.188224 2.805301 36 H 4.009935 5.448553 6.768672 10.943989 2.747712 37 H 3.225471 6.382629 7.832363 10.058900 3.485065 38 H 3.771873 2.024621 4.126167 9.658224 1.926766 39 H 5.186277 3.568062 4.906322 11.371194 2.703085 40 H 7.562355 5.763749 5.177810 14.987363 4.705402 41 H 7.497678 5.195356 5.611239 13.830296 4.698548 42 H 6.360688 3.221403 2.146714 12.972899 3.912058 43 H 3.347149 7.273243 8.611665 7.729908 5.745987 44 H 7.220661 2.096426 2.142850 12.236007 4.891907 45 H 4.092259 8.317135 9.970041 5.620735 7.052040 46 H 2.429818 5.952330 8.106725 5.641594 4.783952 47 H 5.825500 9.764299 11.602586 3.480166 8.838623 48 H 4.822832 7.867067 10.067369 3.484238 7.180222 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480401 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531871 3.652835 1.392085 3.569160 4.867827 18 C 3.658556 4.376088 5.854067 4.257384 2.213509 19 C 4.438242 4.369293 2.442852 4.869305 5.811213 20 C 4.705963 4.807706 2.431211 4.633202 6.121452 21 C 4.792491 2.524273 3.430219 5.995455 5.367909 22 C 3.902427 4.461878 6.132111 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167892 6.493157 24 C 4.915217 5.508068 6.981468 5.285538 3.572004 25 C 5.581862 3.462035 4.001977 6.490048 6.151606 26 C 6.145264 6.625459 8.270995 6.570170 4.715965 27 C 5.181856 5.786613 6.988460 5.292974 4.101436 28 C 7.329153 7.760188 9.367133 7.627597 5.958360 29 C 6.539213 7.055083 8.251955 6.554647 5.483143 30 C 7.503373 7.952841 9.363900 7.625701 6.284008 31 C 8.874733 9.279182 10.659624 8.923494 7.692765 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893525 4.194755 3.000043 35 H 2.150169 4.148589 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728595 38 H 3.215682 2.421215 2.687095 3.747321 3.731806 39 H 3.705785 3.898966 2.123131 3.542357 4.879644 40 H 5.157655 5.039498 3.415598 5.665191 6.461243 41 H 5.579983 5.722160 3.413909 5.319241 6.970773 42 H 4.941491 2.860347 3.750656 6.231083 5.504989 43 H 4.934606 5.319147 7.125324 5.813649 3.485945 44 H 6.436955 4.441599 4.785246 7.210741 7.007646 45 H 6.334626 6.780187 8.538483 6.894211 4.845176 46 H 4.521983 5.207610 6.144353 4.512454 3.688532 47 H 8.268995 8.651629 10.348431 8.608270 6.854204 48 H 6.997461 7.504700 8.500775 6.866450 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740134 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401712 4.188875 6.810083 4.132192 4.811308 22 C 6.622011 7.215990 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873380 7.707104 1.466546 9.218342 9.076059 25 C 4.522077 4.152404 7.324306 5.119997 4.785249 26 C 9.082690 9.060440 2.503789 10.443884 10.427435 27 C 8.062461 7.476706 2.472042 9.353547 8.844245 28 C 10.269843 10.044236 3.769026 11.621623 11.421970 29 C 9.376143 8.636407 3.748345 10.648639 9.991185 30 C 10.406914 9.859912 4.259135 11.720189 11.229667 31 C 11.747976 11.072223 5.686526 13.045318 12.430083 32 H 2.760758 3.816058 4.307098 3.974605 4.780518 33 H 4.116628 4.454891 3.600502 5.440115 5.705875 34 H 2.947703 4.203566 4.620015 4.235612 5.206027 35 H 4.577515 3.790578 4.033220 5.596520 4.954524 36 H 3.410552 2.925406 5.315525 4.185834 3.783056 37 H 4.577634 4.560715 4.306406 5.530247 5.511779 38 H 3.955557 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337460 4.694718 7.037936 4.003435 5.209352 43 H 7.533538 8.247661 2.209211 8.877616 9.507126 44 H 5.391187 4.668300 8.064585 5.860724 5.183903 45 H 9.207914 9.454694 2.733981 10.574553 10.798414 46 H 7.297952 6.518287 2.654317 8.542112 7.872349 47 H 11.200137 11.071675 4.642962 12.561957 12.449129 48 H 9.711880 8.716105 4.613208 10.926829 10.034017 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855588 2.533940 9.729638 0.000000 25 C 2.084465 7.646390 5.213780 8.082033 0.000000 26 C 8.894174 3.025430 11.029766 1.398348 9.194402 27 C 8.061385 3.762846 9.671663 1.398261 7.945423 28 C 9.963831 4.404579 12.121822 2.416877 10.058857 29 C 9.225645 4.943090 10.895431 2.416971 8.927143 30 C 10.118844 5.206623 12.066176 2.792830 9.941478 31 C 11.367695 6.610791 13.329298 4.220242 11.045832 32 H 4.770653 4.224788 4.818000 5.677295 5.910543 33 H 3.242814 3.771051 6.090845 4.616658 3.878311 34 H 2.644686 4.384658 5.191428 5.897560 4.125513 35 H 6.310060 4.835079 5.723782 4.810858 6.487527 36 H 5.977610 5.788437 4.313065 6.336922 6.423140 37 H 6.866266 4.695714 5.916852 5.335818 7.509462 38 H 3.744257 5.583448 5.056318 5.568240 3.225021 39 H 4.677002 7.180477 3.364922 7.309983 4.235170 40 H 4.579959 8.490245 2.155678 9.945894 5.813364 41 H 5.646058 9.351301 2.135780 9.736810 5.299492 42 H 1.077184 6.804312 4.890063 8.198355 3.140979 43 H 7.494794 1.076210 9.760312 2.939980 8.429545 44 H 3.124942 8.495838 5.741657 8.693369 1.076914 45 H 9.011413 2.729672 11.279771 2.155526 9.531936 46 H 7.459994 4.019059 8.763196 2.137852 7.239153 47 H 10.810574 5.065860 13.112108 3.397103 10.963966 48 H 9.577698 5.880655 11.040703 3.397269 9.060560 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801120 6.111394 8.060217 7.485264 8.364349 33 H 5.683061 4.930893 6.780150 6.161351 6.991136 34 H 6.904070 6.389561 8.132991 7.699928 8.489168 35 H 6.154083 4.566825 7.078244 5.745374 6.907976 36 H 7.641040 6.261791 8.679121 7.487916 8.616825 37 H 6.509860 5.479097 7.585269 6.717459 7.680338 38 H 6.877176 5.237955 7.731413 6.311446 7.489412 39 H 8.691692 6.901299 9.567389 7.968615 9.250527 40 H 11.114510 10.187399 12.340978 11.509912 12.527427 41 H 11.112878 9.373166 12.032937 10.440343 11.731630 42 H 9.171232 8.561869 10.321332 9.782402 10.604375 43 H 2.918817 4.306083 4.251697 5.305732 5.288019 44 H 9.808517 8.415224 10.570415 9.286838 10.335031 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306450 3.327108 0.000000 34 H 9.856718 2.570080 1.773806 0.000000 35 H 8.143549 3.051623 4.220274 4.676701 0.000000 36 H 9.884977 2.508026 4.710712 4.521307 1.771462 37 H 8.978637 2.481898 4.887176 4.824643 1.768657 38 H 8.657726 4.021543 2.529934 3.476781 3.440756 39 H 10.394510 4.259553 4.486745 4.652160 3.443401 40 H 13.879130 4.514131 6.118355 4.702424 6.482700 41 H 12.867572 5.747771 6.554956 6.208618 5.499040 42 H 11.900141 4.686924 3.637227 2.543453 6.701527 43 H 6.622183 5.159572 4.588945 5.145646 5.893030 44 H 11.350389 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839153 5.867938 6.892891 6.635803 46 H 4.588669 5.532920 4.465525 5.913653 3.687731 47 H 2.665194 8.940583 7.656415 8.957671 8.102595 48 H 2.666931 8.006105 6.664098 8.250554 5.947595 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028827 4.587630 2.402012 0.000000 40 H 5.014946 6.205160 5.974234 4.938198 0.000000 41 H 4.424303 6.190699 4.727869 2.497203 4.284116 42 H 6.213497 6.991143 4.555046 5.339314 4.215655 43 H 6.831304 5.669618 6.558435 8.232407 9.326659 44 H 7.099124 8.263965 3.743661 4.595563 6.582406 45 H 7.974366 6.750618 7.385368 9.197506 11.157806 46 H 5.407353 4.835784 4.356503 5.888436 9.426317 47 H 9.672798 8.510463 8.749142 10.620533 13.244714 48 H 7.710237 7.102906 6.418366 7.943977 11.844308 41 42 43 44 45 41 H 0.000000 42 H 6.129885 0.000000 43 H 10.389993 7.450776 0.000000 44 H 5.499774 4.153195 9.282422 0.000000 45 H 11.556341 9.167778 2.261187 10.223974 0.000000 46 H 8.355407 8.021612 4.768577 7.681566 4.279782 47 H 13.081435 11.122950 4.704102 11.483373 2.451528 48 H 10.377550 10.221904 6.322819 9.309011 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682363816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3284034518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1679. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1679. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000369 -0.000003497 -0.000002078 2 9 0.000000165 -0.000003802 -0.000001349 3 9 0.000000405 -0.000000420 -0.000001653 4 8 -0.000000107 0.000001530 0.000000550 5 7 -0.000000932 -0.000001834 0.000002732 6 7 0.000000354 0.000000195 -0.000001257 7 7 -0.000000841 -0.000000315 0.000003875 8 7 -0.000001393 -0.000002528 0.000004990 9 7 -0.000000259 0.000005653 0.000001882 10 6 -0.000000001 -0.000000404 -0.000000163 11 6 0.000000536 -0.000000747 -0.000002202 12 6 -0.000000421 -0.000001947 0.000001207 13 6 0.000000162 -0.000000359 -0.000000687 14 6 0.000000932 0.000001087 -0.000003415 15 6 0.000000449 -0.000001059 -0.000001743 16 6 0.000000233 -0.000002078 -0.000001200 17 6 0.000000184 0.000001301 -0.000000372 18 6 0.000000207 -0.000000573 -0.000001067 19 6 0.000000250 -0.000002155 -0.000001551 20 6 0.000000274 0.000001331 -0.000000738 21 6 -0.000001018 -0.000003167 0.000003458 22 6 0.000000229 -0.000002521 -0.000001374 23 6 0.000000330 -0.000000395 -0.000001342 24 6 0.000000164 0.000000741 -0.000000435 25 6 -0.000001331 -0.000000850 0.000005111 26 6 0.000000037 0.000000076 -0.000000331 27 6 0.000000049 0.000002676 0.000000188 28 6 -0.000000034 0.000001307 0.000000295 29 6 -0.000000041 0.000003985 0.000000715 30 6 -0.000000049 0.000003294 0.000000780 31 6 0.000000006 0.000004623 0.000001384 32 1 0.000000595 -0.000002034 -0.000002782 33 1 -0.000000526 -0.000001708 0.000001684 34 1 -0.000000290 -0.000003448 0.000000595 35 1 0.000000829 0.000002365 -0.000002795 36 1 0.000001008 0.000001359 -0.000003692 37 1 0.000001281 0.000000760 -0.000004821 38 1 -0.000000401 0.000001483 0.000001855 39 1 0.000000119 0.000002641 0.000000029 40 1 0.000000346 -0.000003498 -0.000001976 41 1 0.000000277 0.000002659 -0.000000579 42 1 -0.000000931 -0.000004676 0.000002703 43 1 0.000000171 -0.000003487 -0.000001339 44 1 -0.000001574 0.000000365 0.000006165 45 1 0.000000114 -0.000001439 -0.000000742 46 1 0.000000116 0.000003206 0.000000055 47 1 -0.000000021 0.000000818 0.000000324 48 1 -0.000000019 0.000005487 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000043 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= -3.64D-11 DEPred=-1.10D-11 R= 3.32D+00 Trust test= 3.32D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00190 0.00268 0.00328 0.00381 0.00586 Eigenvalues --- 0.00843 0.00953 0.01094 0.01521 0.01589 Eigenvalues --- 0.01787 0.01861 0.01931 0.02108 0.02120 Eigenvalues --- 0.02180 0.02187 0.02206 0.02223 0.02227 Eigenvalues --- 0.02241 0.02246 0.02255 0.02283 0.02291 Eigenvalues --- 0.02306 0.02317 0.02323 0.02333 0.02426 Eigenvalues --- 0.02529 0.02653 0.02962 0.03144 0.04050 Eigenvalues --- 0.04936 0.05166 0.05580 0.05640 0.05680 Eigenvalues --- 0.05767 0.05923 0.06127 0.06383 0.06859 Eigenvalues --- 0.07916 0.08374 0.08606 0.09387 0.12982 Eigenvalues --- 0.14826 0.15331 0.15598 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16013 Eigenvalues --- 0.16034 0.16096 0.16272 0.17010 0.17367 Eigenvalues --- 0.18058 0.19475 0.20787 0.21990 0.22064 Eigenvalues --- 0.22346 0.23029 0.23262 0.24017 0.24174 Eigenvalues --- 0.24564 0.24897 0.24935 0.25041 0.25201 Eigenvalues --- 0.25253 0.25771 0.25956 0.26190 0.27840 Eigenvalues --- 0.28634 0.28729 0.29748 0.30687 0.32402 Eigenvalues --- 0.32864 0.33620 0.34299 0.34771 0.34978 Eigenvalues --- 0.35006 0.35127 0.35298 0.35396 0.35897 Eigenvalues --- 0.35922 0.35953 0.35997 0.36048 0.36145 Eigenvalues --- 0.36173 0.36237 0.36496 0.36578 0.36649 Eigenvalues --- 0.37346 0.41422 0.42272 0.42929 0.43437 Eigenvalues --- 0.43817 0.44202 0.45077 0.46216 0.46955 Eigenvalues --- 0.47148 0.47311 0.47859 0.48174 0.48411 Eigenvalues --- 0.49099 0.49496 0.50029 0.51491 0.53158 Eigenvalues --- 0.53811 0.54622 0.55706 0.57359 0.60764 Eigenvalues --- 0.63934 0.66447 1.29146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.11709619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90026636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 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0.01255 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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=-1.854765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591622 2.605004 2 9 0 -3.552942 -0.920450 1.743599 3 9 0 -6.929926 -0.948422 -1.487223 4 8 0 -0.781897 0.294402 -1.226494 5 7 0 -2.161046 1.985836 0.795422 6 7 0 1.557122 -1.052899 0.243444 7 7 0 -1.950181 2.721884 -0.316291 8 7 0 -3.767407 3.465816 0.787321 9 7 0 8.635606 0.817421 -1.739846 10 6 0 -1.499674 -0.194225 -0.122509 11 6 0 -0.867841 -1.558425 0.270554 12 6 0 -1.360715 0.809225 1.041893 13 6 0 -2.968094 -0.399481 -0.485017 14 6 0 -0.773112 -2.485094 -0.938206 15 6 0 0.485778 -1.379695 0.890914 16 6 0 -3.928623 -0.755495 0.453838 17 6 0 -3.409842 -0.237392 -1.795164 18 6 0 2.648440 -0.944555 1.073027 19 6 0 -5.262026 -0.945820 0.152886 20 6 0 -4.739061 -0.419190 -2.150573 21 6 0 -3.254286 2.433116 1.428317 22 6 0 2.387833 -1.199256 2.391997 23 6 0 -5.642918 -0.770316 -1.165494 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938416 3.596713 -0.272053 26 6 0 5.117093 -0.566032 1.250327 27 6 0 4.007922 -0.215460 -0.858609 28 6 0 6.324077 -0.208083 0.682059 29 6 0 5.210722 0.143299 -1.437227 30 6 0 6.377863 0.149764 -0.668842 31 6 0 7.623591 0.518336 -1.260299 32 1 0 -1.528124 -1.995595 1.020881 33 1 0 -0.314382 1.100776 1.115761 34 1 0 -1.681940 0.381184 1.986598 35 1 0 -0.089571 -2.061814 -1.669580 36 1 0 -1.750885 -2.614204 -1.399428 37 1 0 -0.400407 -3.461573 -0.634107 38 1 0 -1.004125 1.236113 -1.314563 39 1 0 -2.679876 0.031751 -2.543816 40 1 0 -5.973354 -1.216758 0.917401 41 1 0 -5.075839 -0.292635 -3.168441 42 1 0 -3.625302 1.984711 2.334743 43 1 0 3.061754 -1.176709 3.230777 44 1 0 -3.056488 4.353967 -1.028605 45 1 0 5.093241 -0.849782 2.293114 46 1 0 3.098783 -0.222786 -1.441259 47 1 0 7.227966 -0.206481 1.273745 48 1 0 5.254331 0.419943 -2.480727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945826 3.359005 6.046698 2.975088 0.000000 6 N 2.557870 5.327359 8.662339 3.073589 4.833567 7 N 5.861034 4.480914 6.296038 2.843594 1.349866 8 N 7.011090 4.494418 5.887323 4.798603 2.184217 9 N 9.332587 12.795127 15.667412 9.445974 11.151702 10 C 3.792997 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549699 2.879240 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167450 6.369391 2.794420 4.992098 15 C 1.745063 4.153219 7.799628 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279620 17 C 6.194919 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237579 9.914636 4.311615 5.638742 19 C 6.511297 2.334948 2.339200 4.848958 4.315499 20 C 7.345607 4.101550 2.349470 4.125807 4.594475 21 C 5.787861 3.381568 5.783208 4.211274 1.340071 22 C 1.711849 5.982554 10.096133 5.037031 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607273 11.057439 5.101442 6.625317 25 C 6.977961 4.984502 6.169849 4.057929 2.082963 26 C 4.699758 8.691285 12.360060 6.455468 7.725948 27 C 4.959936 8.027151 10.980388 4.830907 6.755568 28 C 6.070184 9.959409 13.450743 7.374953 8.764899 29 C 6.275319 9.383550 12.189737 5.998226 7.919762 30 C 6.752023 10.275510 13.378079 7.182900 8.855969 31 C 8.175698 11.662263 14.629003 8.408538 10.105378 32 H 2.792025 2.403777 6.047034 3.294182 4.037724 33 H 3.250929 3.868825 7.398659 2.520906 2.072707 34 H 3.180738 2.292149 6.432468 3.337899 2.055079 35 H 4.378749 4.994741 6.932774 2.495474 5.172109 36 H 4.823060 3.999354 5.441048 3.070640 5.113313 37 H 3.908737 4.695665 7.048288 3.821492 5.900650 38 H 5.136579 4.527647 6.317999 0.971577 2.520434 39 H 6.388162 4.477818 4.487767 2.325220 3.903606 40 H 6.927741 2.574645 2.601779 5.816453 4.980480 41 H 8.293885 5.180879 2.587313 4.749075 5.422146 42 H 5.646009 2.965577 5.842194 4.860505 2.124512 43 H 2.444681 6.784656 11.051937 6.066719 6.573453 44 H 7.932859 5.979219 6.582491 4.657574 3.120406 45 H 4.431691 8.663916 12.603858 6.943633 7.931487 46 H 4.881838 7.407800 10.055032 3.920878 6.127525 47 H 6.771005 10.814734 14.443660 8.405949 9.653424 48 H 7.094600 9.859495 12.301040 6.166434 8.256694 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585280 10.849532 12.931949 0.000000 10 C 3.196129 2.957060 4.400717 10.313248 0.000000 11 C 2.477243 4.453863 5.823876 10.000092 1.553948 12 C 3.552296 2.418759 3.593668 10.376154 1.543390 13 C 4.629816 3.287482 4.147079 11.734619 1.526368 14 C 2.979508 5.374466 6.881611 10.003659 2.537978 15 C 1.293751 4.920791 6.448201 8.841262 2.524754 16 C 5.497829 4.074248 4.237530 12.850921 2.558710 17 C 5.430627 3.615936 4.528889 12.091670 2.539366 18 C 1.375108 6.043202 7.790770 6.845653 4.381683 19 C 6.820590 4.963919 4.700949 14.136322 3.846561 20 C 6.765709 4.583535 4.966749 13.437991 3.828483 21 C 6.058538 2.197211 1.319333 12.410369 3.519467 22 C 2.308199 6.444263 7.888274 7.757176 4.737672 23 C 7.342039 5.152952 5.027508 14.378005 4.311168 24 C 2.445796 6.799585 8.708874 5.379374 5.489848 25 C 6.488027 1.320565 1.351530 11.993200 4.057531 26 C 3.731521 7.950537 9.767524 4.820271 6.767904 27 C 2.814649 6.664914 8.758803 4.822746 5.556609 28 C 4.861066 8.834294 10.739957 3.501492 7.865024 29 C 4.195752 7.693122 9.828252 3.503690 6.846299 30 C 5.051554 8.723325 10.772331 2.586546 7.903947 31 C 6.444538 9.869340 11.942999 1.159134 9.221511 32 H 3.318407 4.921460 5.907279 10.901196 2.133795 33 H 2.983586 2.711937 4.198174 9.398780 2.148315 34 H 3.948000 3.294560 3.911827 10.978545 2.193775 35 H 2.718303 5.308203 7.079373 9.188234 2.805299 36 H 4.009939 5.448554 6.768668 10.943999 2.747713 37 H 3.225480 6.382628 7.832360 10.058924 3.485065 38 H 3.771863 2.024619 4.126162 9.658187 1.926766 39 H 5.186274 3.568072 4.906322 11.371181 2.703085 40 H 7.562350 5.763751 5.177801 14.987347 4.705402 41 H 7.497675 5.195366 5.611239 13.830286 4.698547 42 H 6.360670 3.221403 2.146714 12.972844 3.912051 43 H 3.347148 7.273253 8.611676 7.729908 5.745992 44 H 7.220645 2.096426 2.142850 12.235933 4.891905 45 H 4.092254 8.317186 9.970100 5.620736 7.052057 46 H 2.429821 5.952199 8.106598 5.641594 4.783902 47 H 5.825497 9.764318 11.602612 3.480167 8.838629 48 H 4.822834 7.866937 10.067236 3.484238 7.180179 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858309 4.479687 17 C 3.531868 3.652837 1.392085 3.569157 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869311 5.811211 20 C 4.705960 4.807708 2.431211 4.633200 6.121450 21 C 4.792488 2.524273 3.430212 5.995452 5.367906 22 C 3.902427 4.461882 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167895 6.493155 24 C 4.915216 5.508046 6.981460 5.285542 3.572003 25 C 5.581860 3.462034 4.001975 6.490044 6.151604 26 C 6.145261 6.625465 8.270998 6.570158 4.715963 27 C 5.181856 5.786550 6.988436 5.293001 4.101436 28 C 7.329150 7.760183 9.367131 7.627590 5.958359 29 C 6.539213 7.055018 8.251930 6.554673 5.483142 30 C 7.503372 7.952804 9.363886 7.625711 6.284007 31 C 8.874731 9.279141 10.659608 8.923505 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714710 1.085759 2.893529 4.194758 3.000037 35 H 2.150168 4.148585 3.528801 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421213 2.687097 3.747318 3.731808 39 H 3.705781 3.898968 2.123131 3.542350 4.879642 40 H 5.157656 5.039498 3.415598 5.665199 6.461241 41 H 5.579979 5.722163 3.413908 5.319237 6.970770 42 H 4.941486 2.860346 3.750645 6.231078 5.504984 43 H 4.934606 5.319152 7.125326 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210737 7.007645 45 H 6.334621 6.780222 8.538496 6.894183 4.845172 46 H 4.521984 5.207515 6.144316 4.512501 3.688531 47 H 8.268992 8.651639 10.348436 8.608254 6.854202 48 H 6.997462 7.504614 8.500740 6.866489 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401702 4.188872 6.810072 4.132184 4.811305 22 C 6.622009 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076054 25 C 4.522073 4.152406 7.324296 5.119994 4.785252 26 C 9.082691 9.060444 2.503789 10.443884 10.427437 27 C 8.062438 7.476686 2.472041 9.353528 8.844229 28 C 10.269840 10.044236 3.769026 11.621620 11.421970 29 C 9.376118 8.636386 3.748345 10.648619 9.991168 30 C 10.406899 9.859901 4.259135 11.720176 11.229658 31 C 11.747960 11.072210 5.686526 13.045304 12.430073 32 H 2.760757 3.816051 4.307098 3.974602 4.780511 33 H 4.116628 4.454891 3.600489 5.440116 5.705876 34 H 2.947707 4.203571 4.619999 4.235617 5.206032 35 H 4.577521 3.790578 4.033221 5.596526 4.954525 36 H 3.410563 2.925402 5.315526 4.185844 3.783054 37 H 4.577641 4.560712 4.306408 5.530254 5.511776 38 H 3.955557 2.861760 4.878231 5.004393 4.169974 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337444 4.694710 7.037923 4.003420 5.209343 43 H 7.533537 8.247663 2.209210 8.877614 9.507127 44 H 5.391184 4.668303 8.064577 5.860722 5.183907 45 H 9.207924 9.454706 2.733980 10.574561 10.798422 46 H 7.297918 6.518256 2.654315 8.542084 7.872325 47 H 11.200140 11.071681 4.642962 12.561960 12.449134 48 H 9.711847 8.716076 4.613208 10.926801 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763968 8.793901 0.000000 24 C 7.855563 2.533940 9.729632 0.000000 25 C 2.084465 7.646399 5.213781 8.082007 0.000000 26 C 8.894187 3.025433 11.029767 1.398347 9.194418 27 C 8.061306 3.762843 9.671647 1.398261 7.945333 28 C 9.963829 4.404581 12.121821 2.416876 10.058856 29 C 9.225561 4.943088 10.895413 2.416971 8.927046 30 C 10.118798 5.206623 12.066167 2.792830 9.941426 31 C 11.367641 6.610790 13.329286 4.220242 11.045770 32 H 4.770652 4.224788 4.817994 5.677295 5.910542 33 H 3.242816 3.771060 6.090846 4.616631 3.878309 34 H 2.644688 4.384654 5.191433 5.897534 4.125514 35 H 6.310054 4.835075 5.723786 4.810861 6.487521 36 H 5.977608 5.788434 4.313069 6.336926 6.423137 37 H 6.866264 4.695707 5.916854 5.335827 7.509459 38 H 3.744253 5.583457 5.056321 5.568226 3.225017 39 H 4.677001 7.180480 3.364923 7.309979 4.235174 40 H 4.579950 8.490241 2.155678 9.945886 5.813360 41 H 5.646057 9.351301 2.135780 9.736807 5.299497 42 H 1.077184 6.804316 4.890052 8.198331 3.140979 43 H 7.494802 1.076210 9.760310 2.939979 8.429556 44 H 3.124942 8.495848 5.741659 8.693343 1.076915 45 H 9.011465 2.729678 11.279778 2.155525 9.531994 46 H 7.459878 4.019054 8.763171 2.137852 7.239019 47 H 10.810595 5.065863 13.112111 3.397103 10.963991 48 H 9.577581 5.880651 11.040679 3.397268 9.060420 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683070 4.930814 6.780144 6.161273 6.991092 34 H 6.904069 6.389501 8.132981 7.699868 8.489131 35 H 6.154070 4.566854 7.078235 5.745400 6.907985 36 H 7.641029 6.261814 8.679114 7.487938 8.616833 37 H 6.509842 5.479143 7.585260 6.717505 7.680357 38 H 6.877187 5.237898 7.731414 6.311388 7.489383 39 H 8.691696 6.901281 9.567390 7.968596 9.250518 40 H 11.114509 10.187379 12.340974 11.509891 12.527414 41 H 11.112881 9.373153 12.032938 10.440329 11.731624 42 H 9.171244 8.561796 10.321330 9.782324 10.604331 43 H 2.918823 4.306078 4.251700 5.305728 5.288018 44 H 9.808534 8.415132 10.570415 9.286735 10.334976 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306402 3.327114 0.000000 34 H 9.856676 2.570086 1.773806 0.000000 35 H 8.143559 3.051623 4.220266 4.676699 0.000000 36 H 9.884986 2.508026 4.710710 4.521313 1.771463 37 H 8.978659 2.481900 4.887174 4.824645 1.768657 38 H 8.657693 4.021543 2.529928 3.476780 3.440751 39 H 10.394499 4.259545 4.486744 4.652164 3.443396 40 H 13.879116 4.514130 6.118356 4.702428 6.482708 41 H 12.867564 5.747762 6.554957 6.208624 5.499040 42 H 11.900091 4.686920 3.637230 2.543454 6.701519 43 H 6.622182 5.159573 4.588957 5.145643 5.893026 44 H 11.350323 6.844941 4.764525 5.173378 7.097583 45 H 4.571779 6.839148 5.867983 6.892918 6.635775 46 H 4.588670 5.532924 4.465407 5.913569 3.687785 47 H 2.665194 8.940580 7.656428 8.957675 8.102578 48 H 2.666931 8.006109 6.663995 8.250476 5.947635 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784950 0.000000 39 H 3.028816 4.587622 2.402018 0.000000 40 H 5.014958 6.205169 5.974234 4.938198 0.000000 41 H 4.424297 6.190693 4.727874 2.497203 4.284116 42 H 6.213492 6.991139 4.555040 5.339308 4.215639 43 H 6.831301 5.669610 6.558445 8.232412 9.326655 44 H 7.099121 8.263961 3.743658 4.595569 6.582403 45 H 7.974341 6.750573 7.385402 9.197518 11.157813 46 H 5.407394 4.835862 4.356409 5.888406 9.426290 47 H 9.672784 8.510440 8.749157 10.620539 13.244716 48 H 7.710272 7.102973 6.418283 7.943948 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389995 7.450783 0.000000 44 H 5.499782 4.153195 9.282435 0.000000 45 H 11.556348 9.167828 2.261202 10.224035 0.000000 46 H 8.355387 8.021505 4.768569 7.681427 4.279781 47 H 13.081439 11.122969 4.704109 11.483400 2.451530 48 H 10.377530 10.221796 6.322813 9.308862 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693115258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294785830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1297 384. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000339 -0.000003414 -0.000002208 2 9 0.000000190 -0.000003770 -0.000001521 3 9 0.000000487 -0.000000403 -0.000001628 4 8 0.000000145 0.000001309 0.000000413 5 7 -0.000001040 -0.000002189 0.000003348 6 7 0.000000249 0.000000251 -0.000001335 7 7 -0.000000798 -0.000000199 0.000003548 8 7 -0.000000988 -0.000002947 0.000004804 9 7 -0.000000369 0.000005589 0.000001960 10 6 0.000000081 -0.000000428 -0.000000223 11 6 0.000000482 -0.000000617 -0.000002068 12 6 -0.000000313 -0.000002134 0.000001269 13 6 0.000000154 -0.000000382 -0.000000527 14 6 0.000000943 0.000000994 -0.000003513 15 6 0.000000438 -0.000001113 -0.000001646 16 6 -0.000000066 -0.000002182 -0.000000979 17 6 0.000000173 0.000001324 -0.000000504 18 6 0.000000052 -0.000000636 -0.000001079 19 6 0.000000514 -0.000002112 -0.000001498 20 6 0.000000097 0.000001297 -0.000000757 21 6 -0.000001213 -0.000002977 0.000003330 22 6 0.000000240 -0.000002575 -0.000001170 23 6 0.000000255 -0.000000414 -0.000001350 24 6 0.000000219 0.000000760 -0.000000363 25 6 -0.000001841 -0.000000235 0.000005361 26 6 0.000000252 0.000000105 -0.000000172 27 6 0.000000116 0.000002760 -0.000000210 28 6 -0.000000039 0.000001341 0.000000412 29 6 -0.000000010 0.000003909 0.000000700 30 6 -0.000000148 0.000003301 0.000000694 31 6 0.000000080 0.000004665 0.000001293 32 1 0.000000646 -0.000002024 -0.000002806 33 1 -0.000000426 -0.000001690 0.000001747 34 1 -0.000000361 -0.000003451 0.000000511 35 1 0.000000820 0.000002336 -0.000002796 36 1 0.000001011 0.000001358 -0.000003687 37 1 0.000001250 0.000000778 -0.000004813 38 1 -0.000000519 0.000001618 0.000001847 39 1 0.000000166 0.000002699 -0.000000006 40 1 0.000000364 -0.000003499 -0.000002015 41 1 0.000000272 0.000002684 -0.000000640 42 1 -0.000000833 -0.000004562 0.000002628 43 1 0.000000232 -0.000003483 -0.000001288 44 1 -0.000001487 0.000000287 0.000006144 45 1 0.000000110 -0.000001377 -0.000000694 46 1 0.000000140 0.000003156 0.000000040 47 1 -0.000000023 0.000000853 0.000000383 48 1 -0.000000043 0.000005439 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006144 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000096 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= -3.18D-11 DEPred=-1.85D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00124 0.00292 0.00361 0.00367 0.00592 Eigenvalues --- 0.00835 0.00950 0.01087 0.01520 0.01592 Eigenvalues --- 0.01825 0.01861 0.01933 0.02107 0.02121 Eigenvalues --- 0.02180 0.02187 0.02206 0.02223 0.02227 Eigenvalues --- 0.02241 0.02249 0.02255 0.02283 0.02291 Eigenvalues --- 0.02313 0.02317 0.02325 0.02334 0.02425 Eigenvalues --- 0.02530 0.02657 0.02979 0.03140 0.04059 Eigenvalues --- 0.04935 0.05161 0.05571 0.05618 0.05680 Eigenvalues --- 0.05770 0.05915 0.06109 0.06377 0.06844 Eigenvalues --- 0.07885 0.08383 0.08610 0.09393 0.12995 Eigenvalues --- 0.15023 0.15364 0.15607 0.15993 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16014 Eigenvalues --- 0.16043 0.16092 0.16287 0.17000 0.17394 Eigenvalues --- 0.18118 0.19501 0.20793 0.22066 0.22202 Eigenvalues --- 0.22358 0.23089 0.23370 0.24024 0.24179 Eigenvalues --- 0.24604 0.24916 0.24938 0.25087 0.25211 Eigenvalues --- 0.25288 0.25760 0.25969 0.26230 0.27870 Eigenvalues --- 0.28644 0.28820 0.29736 0.30734 0.32487 Eigenvalues --- 0.32839 0.33623 0.34294 0.34846 0.34978 Eigenvalues --- 0.35019 0.35221 0.35291 0.35403 0.35898 Eigenvalues --- 0.35929 0.35959 0.35999 0.36050 0.36146 Eigenvalues --- 0.36213 0.36255 0.36501 0.36590 0.36691 Eigenvalues --- 0.37358 0.41370 0.42310 0.42930 0.43627 Eigenvalues --- 0.43819 0.44285 0.45275 0.46208 0.47004 Eigenvalues --- 0.47216 0.47306 0.47896 0.48256 0.48419 Eigenvalues --- 0.49083 0.49546 0.50034 0.51499 0.53279 Eigenvalues --- 0.53911 0.54628 0.55808 0.57394 0.60700 Eigenvalues --- 0.63965 0.66434 1.29138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.16853728D-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: 0.36850 0.63150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 -0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 -0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 -0.00000 0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 -0.00000 0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 0.00000 2.12901 A43 2.05676 0.00000 0.00000 -0.00000 0.00000 2.05676 A44 2.09740 0.00000 -0.00000 0.00000 -0.00000 2.09740 A45 1.99950 0.00000 -0.00000 0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 -0.00000 0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 -0.00000 -0.00000 -0.00000 1.92739 A55 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3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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=-3.655876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591604 2.605001 2 9 0 -3.552944 -0.920469 1.743591 3 9 0 -6.929922 -0.948425 -1.487238 4 8 0 -0.781897 0.294419 -1.226487 5 7 0 -2.161061 1.985833 0.795439 6 7 0 1.557126 -1.052895 0.243439 7 7 0 -1.950200 2.721888 -0.316271 8 7 0 -3.767425 3.465810 0.787350 9 7 0 8.635622 0.817380 -1.739854 10 6 0 -1.499675 -0.194219 -0.122507 11 6 0 -0.867837 -1.558418 0.270549 12 6 0 -1.360725 0.809224 1.041902 13 6 0 -2.968095 -0.399478 -0.485020 14 6 0 -0.773106 -2.485080 -0.938215 15 6 0 0.485780 -1.379687 0.890909 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409840 -0.237379 -1.795167 18 6 0 2.648443 -0.944546 1.073023 19 6 0 -5.262025 -0.945831 0.152874 20 6 0 -4.739058 -0.419179 -2.150579 21 6 0 -3.254300 2.433108 1.428339 22 6 0 2.387833 -1.199239 2.391995 23 6 0 -5.642916 -0.770318 -1.165505 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938437 3.596716 -0.272025 26 6 0 5.117090 -0.565988 1.250336 27 6 0 4.007939 -0.215511 -0.858627 28 6 0 6.324077 -0.208049 0.682067 29 6 0 5.210741 0.143237 -1.437246 30 6 0 6.377873 0.149743 -0.668848 31 6 0 7.623605 0.518304 -1.260306 32 1 0 -1.528119 -1.995594 1.020874 33 1 0 -0.314394 1.100780 1.115777 34 1 0 -1.681952 0.381174 1.986603 35 1 0 -0.089567 -2.061795 -1.669589 36 1 0 -1.750879 -2.614191 -1.399438 37 1 0 -0.400398 -3.461560 -0.634122 38 1 0 -1.004133 1.236129 -1.314552 39 1 0 -2.679874 0.031774 -2.543814 40 1 0 -5.973354 -1.216779 0.917386 41 1 0 -5.075835 -0.292617 -3.168447 42 1 0 -3.625312 1.984698 2.334764 43 1 0 3.061753 -1.176692 3.230775 44 1 0 -3.056511 4.353974 -1.028572 45 1 0 5.093229 -0.849693 2.293135 46 1 0 3.098806 -0.222870 -1.441286 47 1 0 7.227958 -0.206413 1.273764 48 1 0 5.254359 0.419839 -2.480756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532003 4.239813 6.277807 0.000000 5 N 4.945812 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327364 8.662341 3.073592 4.833579 7 N 5.861021 4.480913 6.296031 2.843595 1.349866 8 N 7.011075 4.494423 5.887327 4.798608 2.184216 9 N 9.332588 12.795141 15.667420 9.445989 11.151742 10 C 3.792991 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549686 2.879241 6.364105 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410544 2.824993 14 C 3.953195 4.167445 6.369390 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982114 4.282711 16 C 5.203663 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237583 9.914638 4.311614 5.638751 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594472 21 C 5.787847 3.381575 5.783213 4.211279 1.340071 22 C 1.711849 5.982556 10.096134 5.037025 5.778072 23 C 7.454659 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607281 11.057442 5.101446 6.625335 25 C 6.977947 4.984504 6.169847 4.057933 2.082963 26 C 4.699757 8.691286 12.360059 6.455463 7.725943 27 C 4.959938 8.027170 10.980397 4.830930 6.755620 28 C 6.070184 9.959413 13.450745 7.374952 8.764903 29 C 6.275321 9.383569 12.189748 5.998249 7.919818 30 C 6.752024 10.275522 13.378085 7.182911 8.856001 31 C 8.175698 11.662277 14.629010 8.408551 10.105415 32 H 2.792025 2.403774 6.047038 3.294182 4.037722 33 H 3.250911 3.868825 7.398659 2.520908 2.072708 34 H 3.180728 2.292147 6.432464 3.337899 2.055079 35 H 4.378753 4.994737 6.932770 2.495477 5.172112 36 H 4.823063 3.999345 5.441045 3.070643 5.113312 37 H 3.908746 4.695659 7.048286 3.821494 5.900650 38 H 5.136569 4.527647 6.317996 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903604 40 H 6.927742 2.574645 2.601779 5.816454 4.980479 41 H 8.293884 5.180879 2.587313 4.749076 5.422143 42 H 5.645996 2.965589 5.842205 4.860510 2.124512 43 H 2.444681 6.784658 11.051938 6.066712 6.573448 44 H 7.932845 5.979220 6.582486 4.657577 3.120407 45 H 4.431689 8.663909 12.603854 6.943619 7.931458 46 H 4.881841 7.407825 10.055046 3.920917 6.127603 47 H 6.771004 10.814734 14.443659 8.405943 9.653415 48 H 7.094602 9.859519 12.301054 6.166467 8.256770 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004669 2.252489 0.000000 9 N 7.585281 10.849579 12.931995 0.000000 10 C 3.196135 2.957059 4.400720 10.313263 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553948 12 C 3.552308 2.418760 3.593668 10.376184 1.543390 13 C 4.629819 3.287478 4.147084 11.734632 1.526369 14 C 2.979504 5.374466 6.881615 10.003651 2.537978 15 C 1.293751 4.920793 6.448203 8.841263 2.524754 16 C 5.497833 4.074245 4.237536 12.850933 2.558710 17 C 5.430629 3.615930 4.528893 12.091680 2.539367 18 C 1.375108 6.043211 7.790778 6.845653 4.381686 19 C 6.820593 4.963915 4.700954 14.136333 3.846561 20 C 6.765712 4.583527 4.966754 13.438000 3.828483 21 C 6.058550 2.197211 1.319333 12.410410 3.519471 22 C 2.308199 6.444259 7.888268 7.757176 4.737669 23 C 7.342041 5.152946 5.027513 14.378014 4.311168 24 C 2.445797 6.799605 8.708892 5.379374 5.489855 25 C 6.488040 1.320565 1.351530 11.993250 4.057533 26 C 3.731523 7.950533 9.767515 4.820270 6.767901 27 C 2.814648 6.664974 8.758861 4.822746 5.556630 28 C 4.861067 8.834300 10.739959 3.501492 7.865026 29 C 4.195752 7.693186 9.828316 3.503690 6.846321 30 C 5.051555 8.723362 10.772367 2.586546 7.903959 31 C 6.444539 9.869383 11.943042 1.159134 9.221525 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983601 2.711940 4.198173 9.398815 2.148316 34 H 3.948013 3.294560 3.911826 10.978574 2.193774 35 H 2.718300 5.308206 7.079379 9.188227 2.805300 36 H 4.009936 5.448552 6.768672 10.943992 2.747712 37 H 3.225473 6.382628 7.832363 10.058908 3.485065 38 H 3.771872 2.024620 4.126167 9.658214 1.926766 39 H 5.186276 3.568065 4.906325 11.371191 2.703085 40 H 7.562354 5.763747 5.177806 14.987358 4.705402 41 H 7.497677 5.195358 5.611243 13.830293 4.698548 42 H 6.360682 3.221403 2.146713 12.972881 3.912057 43 H 3.347149 7.273248 8.611668 7.729908 5.745988 44 H 7.220658 2.096426 2.142850 12.235988 4.891906 45 H 4.092257 8.317156 9.970062 5.620736 7.052047 46 H 2.429819 5.952287 8.106683 5.641594 4.783935 47 H 5.825499 9.764310 11.602597 3.480167 8.838626 48 H 4.822833 7.867026 10.067326 3.484238 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858306 4.479689 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376084 5.854066 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811213 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461880 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167893 6.493157 24 C 4.915216 5.508061 6.981466 5.285539 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145263 6.625462 8.270997 6.570166 4.715964 27 C 5.181856 5.786592 6.988452 5.292983 4.101436 28 C 7.329152 7.760187 9.367133 7.627594 5.958360 29 C 6.539213 7.055061 8.251947 6.554656 5.483143 30 C 7.503373 7.952829 9.363896 7.625704 6.284008 31 C 8.874733 9.279170 10.659619 8.923498 7.692765 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157847 2.616019 34 H 2.714709 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747319 3.731808 39 H 3.705783 3.898967 2.123131 3.542353 4.879643 40 H 5.157656 5.039498 3.415598 5.665194 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750654 6.231083 5.504987 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007646 45 H 6.334624 6.780200 8.538488 6.894201 4.845174 46 H 4.521983 5.207578 6.144341 4.512470 3.688532 47 H 8.268994 8.651634 10.348434 8.608264 6.854204 48 H 6.997462 7.504671 8.500764 6.866464 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188876 6.810079 4.132190 4.811310 22 C 6.622010 7.215990 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707102 1.466546 9.218340 9.076058 25 C 4.522074 4.152405 7.324305 5.119994 4.785250 26 C 9.082691 9.060442 2.503789 10.443884 10.427436 27 C 8.062454 7.476699 2.472042 9.353541 8.844240 28 C 10.269843 10.044236 3.769026 11.621623 11.421971 29 C 9.376135 8.636400 3.748345 10.648633 9.991180 30 C 10.406910 9.859909 4.259135 11.720185 11.229665 31 C 11.747972 11.072220 5.686527 13.045314 12.430080 32 H 2.760758 3.816055 4.307098 3.974604 4.780515 33 H 4.116628 4.454891 3.600498 5.440115 5.705875 34 H 2.947705 4.203568 4.620010 4.235614 5.206029 35 H 4.577517 3.790577 4.033220 5.596522 4.954524 36 H 3.410557 2.925404 5.315526 4.185838 3.783055 37 H 4.577637 4.560713 4.306406 5.530250 5.511778 38 H 3.955556 2.861756 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337456 4.694719 7.037931 4.003433 5.209353 43 H 7.533538 8.247661 2.209210 8.877615 9.507126 44 H 5.391183 4.668301 8.064585 5.860720 5.183903 45 H 9.207918 9.454699 2.733980 10.574556 10.798417 46 H 7.297941 6.518276 2.654316 8.542103 7.872341 47 H 11.200139 11.071678 4.642962 12.561959 12.449131 48 H 9.711869 8.716095 4.613208 10.926820 10.034010 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855580 2.533940 9.729636 0.000000 25 C 2.084465 7.646394 5.213779 8.082027 0.000000 26 C 8.894179 3.025431 11.029766 1.398348 9.194411 27 C 8.061359 3.762845 9.671658 1.398261 7.945395 28 C 9.963831 4.404580 12.121822 2.416877 10.058860 29 C 9.225617 4.943089 10.895425 2.416971 8.927114 30 C 10.118830 5.206623 12.066174 2.792830 9.941464 31 C 11.367678 6.610791 13.329295 4.220242 11.045815 32 H 4.770653 4.224788 4.817998 5.677295 5.910542 33 H 3.242814 3.771054 6.090845 4.616650 3.878311 34 H 2.644687 4.384656 5.191430 5.897551 4.125513 35 H 6.310059 4.835078 5.723783 4.810859 6.487525 36 H 5.977610 5.788436 4.313066 6.336923 6.423139 37 H 6.866266 4.695712 5.916852 5.335820 7.509461 38 H 3.744257 5.583452 5.056318 5.568238 3.225021 39 H 4.677005 7.180478 3.364923 7.309981 4.235173 40 H 4.579956 8.490244 2.155678 9.945892 5.813360 41 H 5.646062 9.351301 2.135780 9.736810 5.299494 42 H 1.077184 6.804311 4.890063 8.198346 3.140979 43 H 7.494795 1.076210 9.760311 2.939980 8.429549 44 H 3.124942 8.495843 5.741655 8.693363 1.076915 45 H 9.011431 2.729674 11.279773 2.155525 9.531959 46 H 7.459955 4.019057 8.763188 2.137852 7.239110 47 H 10.810583 5.065861 13.112109 3.397103 10.963979 48 H 9.577660 5.880653 11.040695 3.397269 9.060515 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683065 4.930867 6.780149 6.161325 6.991122 34 H 6.904070 6.389540 8.132988 7.699908 8.489156 35 H 6.154078 4.566835 7.078240 5.745383 6.907979 36 H 7.641036 6.261799 8.679118 7.487924 8.616827 37 H 6.509853 5.479112 7.585265 6.717474 7.680344 38 H 6.877183 5.237938 7.731416 6.311429 7.489405 39 H 8.691693 6.901293 9.567390 7.968609 9.250525 40 H 11.114510 10.187393 12.340977 11.509906 12.527424 41 H 11.112879 9.373162 12.032938 10.440339 11.731629 42 H 9.171236 8.561844 10.321331 9.782376 10.604360 43 H 2.918819 4.306082 4.251698 5.305731 5.288018 44 H 9.808527 8.415196 10.570419 9.286807 10.335017 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306435 3.327110 0.000000 34 H 9.856704 2.570082 1.773806 0.000000 35 H 8.143553 3.051623 4.220271 4.676700 0.000000 36 H 9.884980 2.508026 4.710712 4.521309 1.771463 37 H 8.978644 2.481899 4.887175 4.824643 1.768657 38 H 8.657718 4.021543 2.529932 3.476781 3.440754 39 H 10.394507 4.259549 4.486745 4.652162 3.443398 40 H 13.879126 4.514131 6.118355 4.702426 6.482703 41 H 12.867570 5.747767 6.554956 6.208621 5.499039 42 H 11.900124 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159573 4.588949 5.145644 5.893029 44 H 11.350372 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839151 5.867955 6.892900 6.635793 46 H 4.588670 5.532922 4.465485 5.913624 3.687750 47 H 2.665194 8.940582 7.656421 8.957673 8.102589 48 H 2.666931 8.006106 6.664063 8.250528 5.947609 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028821 4.587626 2.402013 0.000000 40 H 5.014951 6.205164 5.974233 4.938198 0.000000 41 H 4.424300 6.190696 4.727870 2.497203 4.284116 42 H 6.213497 6.991143 4.555045 5.339316 4.215652 43 H 6.831303 5.669615 6.558439 8.232408 9.326658 44 H 7.099123 8.263964 3.743661 4.595566 6.582401 45 H 7.974357 6.750601 7.385383 9.197510 11.157809 46 H 5.407367 4.835810 4.356472 5.888426 9.426308 47 H 9.672793 8.510454 8.749150 10.620535 13.244716 48 H 7.710249 7.102928 6.418340 7.943968 11.844299 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499776 4.153195 9.282427 0.000000 45 H 11.556343 9.167795 2.261193 10.223999 0.000000 46 H 8.355400 8.021576 4.768575 7.681521 4.279781 47 H 13.081437 11.122956 4.704104 11.483388 2.451529 48 H 10.377544 10.221867 6.322817 9.308965 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685342538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287013209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2889 1142. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000364 -0.000003449 -0.000002086 2 9 0.000000189 -0.000003801 -0.000001359 3 9 0.000000389 -0.000000419 -0.000001653 4 8 -0.000000057 0.000001521 0.000000517 5 7 -0.000000601 -0.000001942 0.000002613 6 7 0.000000458 0.000000255 -0.000001224 7 7 -0.000001157 -0.000000242 0.000004044 8 7 -0.000001452 -0.000002303 0.000004722 9 7 -0.000000165 0.000005676 0.000001861 10 6 0.000000013 -0.000000359 -0.000000199 11 6 0.000000519 -0.000000686 -0.000002158 12 6 -0.000000417 -0.000001946 0.000001248 13 6 0.000000149 -0.000000390 -0.000000683 14 6 0.000000930 0.000001053 -0.000003450 15 6 0.000000318 -0.000001138 -0.000001729 16 6 0.000000236 -0.000002086 -0.000001181 17 6 0.000000152 0.000001302 -0.000000404 18 6 0.000000314 -0.000000555 -0.000000967 19 6 0.000000263 -0.000002153 -0.000001532 20 6 0.000000274 0.000001330 -0.000000734 21 6 -0.000000994 -0.000003301 0.000003475 22 6 0.000000297 -0.000002522 -0.000001532 23 6 0.000000348 -0.000000383 -0.000001393 24 6 0.000000111 0.000000729 -0.000000383 25 6 -0.000001233 -0.000000813 0.000005110 26 6 -0.000000019 0.000000070 -0.000000393 27 6 0.000000061 0.000002670 0.000000242 28 6 -0.000000038 0.000001293 0.000000390 29 6 -0.000000116 0.000003971 0.000000656 30 6 -0.000000060 0.000003283 0.000000835 31 6 -0.000000093 0.000004602 0.000001374 32 1 0.000000611 -0.000002027 -0.000002783 33 1 -0.000000541 -0.000001723 0.000001705 34 1 -0.000000311 -0.000003469 0.000000610 35 1 0.000000828 0.000002353 -0.000002800 36 1 0.000001011 0.000001357 -0.000003693 37 1 0.000001274 0.000000751 -0.000004816 38 1 -0.000000408 0.000001466 0.000001861 39 1 0.000000101 0.000002640 0.000000044 40 1 0.000000328 -0.000003504 -0.000001957 41 1 0.000000279 0.000002660 -0.000000582 42 1 -0.000000979 -0.000004719 0.000002863 43 1 0.000000149 -0.000003496 -0.000001358 44 1 -0.000001579 0.000000339 0.000006194 45 1 0.000000137 -0.000001426 -0.000000749 46 1 0.000000161 0.000003216 0.000000037 47 1 -0.000000027 0.000000815 0.000000322 48 1 -0.000000016 0.000005502 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001975 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 0.000000043 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= 3.96D-11 DEPred=-3.66D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00183 0.00272 0.00333 0.00373 0.00583 Eigenvalues --- 0.00842 0.00950 0.01086 0.01526 0.01581 Eigenvalues --- 0.01792 0.01862 0.01933 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02223 0.02227 Eigenvalues --- 0.02241 0.02246 0.02255 0.02284 0.02291 Eigenvalues --- 0.02307 0.02317 0.02323 0.02333 0.02426 Eigenvalues --- 0.02529 0.02645 0.02966 0.03110 0.04043 Eigenvalues --- 0.04937 0.05166 0.05580 0.05647 0.05679 Eigenvalues --- 0.05765 0.05940 0.06127 0.06383 0.06867 Eigenvalues --- 0.07839 0.08369 0.08610 0.09386 0.12969 Eigenvalues --- 0.14794 0.15237 0.15592 0.15992 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16013 Eigenvalues --- 0.16040 0.16096 0.16285 0.17022 0.17359 Eigenvalues --- 0.17945 0.19449 0.20930 0.21754 0.22051 Eigenvalues --- 0.22320 0.23020 0.23255 0.24008 0.24178 Eigenvalues --- 0.24569 0.24893 0.24926 0.25054 0.25200 Eigenvalues --- 0.25265 0.25768 0.25947 0.26186 0.27839 Eigenvalues --- 0.28701 0.28766 0.29773 0.30754 0.32399 Eigenvalues --- 0.32955 0.33662 0.34294 0.34735 0.34976 Eigenvalues --- 0.35011 0.35124 0.35298 0.35399 0.35897 Eigenvalues --- 0.35925 0.35954 0.36002 0.36048 0.36146 Eigenvalues --- 0.36161 0.36232 0.36518 0.36621 0.36644 Eigenvalues --- 0.37342 0.41283 0.42219 0.42930 0.43191 Eigenvalues --- 0.43807 0.44327 0.45084 0.46216 0.46928 Eigenvalues --- 0.47173 0.47323 0.47843 0.48192 0.48410 Eigenvalues --- 0.49081 0.49492 0.50043 0.51416 0.53056 Eigenvalues --- 0.53775 0.54535 0.55702 0.57374 0.60912 Eigenvalues --- 0.63953 0.66466 1.29115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.67231316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67640 0.32360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 -0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 0.00000 2.05179 R24 2.62584 0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 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3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.603400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591609 2.605002 2 9 0 -3.552944 -0.920463 1.743593 3 9 0 -6.929923 -0.948424 -1.487234 4 8 0 -0.781897 0.294413 -1.226489 5 7 0 -2.161056 1.985834 0.795434 6 7 0 1.557125 -1.052897 0.243441 7 7 0 -1.950195 2.721886 -0.316278 8 7 0 -3.767418 3.465813 0.787342 9 7 0 8.635617 0.817393 -1.739852 10 6 0 -1.499675 -0.194221 -0.122508 11 6 0 -0.867838 -1.558421 0.270551 12 6 0 -1.360722 0.809224 1.041899 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485085 -0.938212 15 6 0 0.485780 -1.379689 0.890911 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409840 -0.237384 -1.795166 18 6 0 2.648442 -0.944549 1.073024 19 6 0 -5.262025 -0.945827 0.152877 20 6 0 -4.739059 -0.419183 -2.150578 21 6 0 -3.254295 2.433111 1.428334 22 6 0 2.387833 -1.199244 2.391996 23 6 0 -5.642916 -0.770317 -1.165502 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938430 3.596715 -0.272034 26 6 0 5.117091 -0.566003 1.250333 27 6 0 4.007933 -0.215493 -0.858621 28 6 0 6.324077 -0.208060 0.682064 29 6 0 5.210735 0.143258 -1.437240 30 6 0 6.377870 0.149750 -0.668846 31 6 0 7.623600 0.518314 -1.260304 32 1 0 -1.528121 -1.995594 1.020877 33 1 0 -0.314390 1.100778 1.115773 34 1 0 -1.681949 0.381177 1.986601 35 1 0 -0.089569 -2.061802 -1.669586 36 1 0 -1.750881 -2.614196 -1.399434 37 1 0 -0.400401 -3.461565 -0.634116 38 1 0 -1.004132 1.236123 -1.314556 39 1 0 -2.679874 0.031766 -2.543815 40 1 0 -5.973355 -1.216771 0.917390 41 1 0 -5.075836 -0.292623 -3.168446 42 1 0 -3.625307 1.984704 2.334759 43 1 0 3.061753 -1.176696 3.230775 44 1 0 -3.056504 4.353971 -1.028582 45 1 0 5.093233 -0.849723 2.293127 46 1 0 3.098799 -0.222841 -1.441277 47 1 0 7.227961 -0.206436 1.273758 48 1 0 5.254350 0.419874 -2.480747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532005 4.239813 6.277807 0.000000 5 N 4.945816 3.359005 6.046696 2.975089 0.000000 6 N 2.557870 5.327363 8.662340 3.073591 4.833575 7 N 5.861025 4.480913 6.296031 2.843594 1.349866 8 N 7.011079 4.494422 5.887327 4.798607 2.184217 9 N 9.332587 12.795137 15.667417 9.445983 11.151730 10 C 3.792992 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549690 2.879240 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824993 14 C 3.953194 4.167446 6.369390 2.794422 4.992098 15 C 1.745062 4.153221 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638748 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594473 21 C 5.787850 3.381573 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037026 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057441 5.101444 6.625329 25 C 6.977951 4.984503 6.169847 4.057933 2.082963 26 C 4.699757 8.691286 12.360060 6.455464 7.725945 27 C 4.959937 8.027164 10.980394 4.830921 6.755603 28 C 6.070184 9.959413 13.450744 7.374952 8.764902 29 C 6.275320 9.383563 12.189744 5.998241 7.919799 30 C 6.752023 10.275518 13.378083 7.182907 8.855991 31 C 8.175698 11.662273 14.629008 8.408547 10.105403 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250915 3.868824 7.398659 2.520908 2.072708 34 H 3.180731 2.292147 6.432465 3.337899 2.055079 35 H 4.378752 4.994738 6.932771 2.495477 5.172112 36 H 4.823062 3.999348 5.441046 3.070643 5.113312 37 H 3.908743 4.695660 7.048287 3.821494 5.900650 38 H 5.136572 4.527646 6.317996 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325220 3.903605 40 H 6.927743 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.645999 2.965587 5.842205 4.860510 2.124513 43 H 2.444681 6.784658 11.051938 6.066714 6.573448 44 H 7.932849 5.979219 6.582487 4.657577 3.120407 45 H 4.431689 8.663912 12.603855 6.943623 7.931468 46 H 4.881840 7.407817 10.055041 3.920903 6.127577 47 H 6.771004 10.814735 14.443660 8.405944 9.653418 48 H 7.094601 9.859511 12.301049 6.166455 8.256745 6 7 8 9 10 6 N 0.000000 7 N 5.183007 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849565 12.931980 0.000000 10 C 3.196133 2.957059 4.400720 10.313258 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552304 2.418760 3.593668 10.376175 1.543390 13 C 4.629818 3.287478 4.147084 11.734628 1.526369 14 C 2.979505 5.374466 6.881615 10.003654 2.537978 15 C 1.293751 4.920792 6.448202 8.841263 2.524754 16 C 5.497831 4.074245 4.237535 12.850930 2.558710 17 C 5.430628 3.615931 4.528894 12.091677 2.539367 18 C 1.375108 6.043208 7.790775 6.845653 4.381685 19 C 6.820592 4.963915 4.700953 14.136330 3.846561 20 C 6.765711 4.583529 4.966755 13.437997 3.828483 21 C 6.058546 2.197211 1.319333 12.410396 3.519471 22 C 2.308199 6.444260 7.888269 7.757176 4.737670 23 C 7.342041 5.152946 5.027513 14.378011 4.311168 24 C 2.445797 6.799599 8.708886 5.379374 5.489852 25 C 6.488036 1.320565 1.351530 11.993235 4.057532 26 C 3.731522 7.950535 9.767518 4.820271 6.767902 27 C 2.814648 6.664955 8.758841 4.822746 5.556623 28 C 4.861067 8.834299 10.739958 3.501492 7.865025 29 C 4.195752 7.693165 9.828294 3.503691 6.846314 30 C 5.051555 8.723351 10.772355 2.586546 7.903955 31 C 6.444539 9.869370 11.943028 1.159134 9.221520 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983596 2.711940 4.198174 9.398804 2.148316 34 H 3.948009 3.294560 3.911826 10.978566 2.193774 35 H 2.718301 5.308206 7.079379 9.188230 2.805300 36 H 4.009937 5.448552 6.768672 10.943995 2.747712 37 H 3.225476 6.382628 7.832363 10.058914 3.485065 38 H 3.771870 2.024620 4.126166 9.658207 1.926766 39 H 5.186275 3.568067 4.906326 11.371187 2.703085 40 H 7.562353 5.763747 5.177805 14.987355 4.705402 41 H 7.497676 5.195360 5.611244 13.830291 4.698548 42 H 6.360678 3.221403 2.146713 12.972868 3.912057 43 H 3.347149 7.273249 8.611669 7.729908 5.745989 44 H 7.220654 2.096426 2.142850 12.235971 4.891906 45 H 4.092256 8.317167 9.970074 5.620736 7.052050 46 H 2.429820 5.952258 8.106654 5.641594 4.783924 47 H 5.825498 9.764314 11.602602 3.480167 8.838627 48 H 4.822833 7.866997 10.067296 3.484238 7.180198 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479689 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376082 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869309 5.811212 20 C 4.705961 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367907 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508056 6.981464 5.285540 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145262 6.625463 8.270997 6.570163 4.715964 27 C 5.181856 5.786578 6.988447 5.292990 4.101436 28 C 7.329152 7.760186 9.367132 7.627593 5.958359 29 C 6.539213 7.055047 8.251941 6.554662 5.483143 30 C 7.503373 7.952821 9.363893 7.625707 6.284008 31 C 8.874733 9.279161 10.659616 8.923501 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157657 5.039498 3.415598 5.665196 6.461243 41 H 5.579980 5.722162 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750654 6.231083 5.504986 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007646 45 H 6.334623 6.780208 8.538490 6.894195 4.845173 46 H 4.521984 5.207557 6.144332 4.512481 3.688532 47 H 8.268993 8.651636 10.348435 8.608261 6.854203 48 H 6.997462 7.504652 8.500756 6.866473 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188877 6.810076 4.132190 4.811311 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707101 1.466546 9.218338 9.076056 25 C 4.522073 4.152406 7.324302 5.119993 4.785251 26 C 9.082691 9.060442 2.503789 10.443885 10.427437 27 C 8.062449 7.476695 2.472041 9.353536 8.844236 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376129 8.636395 3.748345 10.648628 9.991175 30 C 10.406907 9.859906 4.259135 11.720182 11.229662 31 C 11.747968 11.072216 5.686527 13.045311 12.430078 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116628 4.454891 3.600495 5.440115 5.705876 34 H 2.947705 4.203569 4.620007 4.235614 5.206029 35 H 4.577518 3.790578 4.033220 5.596524 4.954524 36 H 3.410558 2.925403 5.315526 4.185840 3.783055 37 H 4.577638 4.560713 4.306407 5.530251 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337456 4.694719 7.037928 4.003432 5.209354 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391183 4.668302 8.064582 5.860719 5.183904 45 H 9.207920 9.454701 2.733980 10.574558 10.798419 46 H 7.297934 6.518269 2.654316 8.542096 7.872336 47 H 11.200140 11.071679 4.642962 12.561959 12.449132 48 H 9.711862 8.716088 4.613208 10.926813 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855574 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213780 8.082020 0.000000 26 C 8.894182 3.025431 11.029767 1.398348 9.194413 27 C 8.061341 3.762844 9.671654 1.398261 7.945375 28 C 9.963830 4.404580 12.121822 2.416876 10.058860 29 C 9.225598 4.943089 10.895421 2.416971 8.927091 30 C 10.118819 5.206623 12.066171 2.792830 9.941452 31 C 11.367666 6.610791 13.329292 4.220242 11.045801 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242815 3.771055 6.090846 4.616644 3.878311 34 H 2.644687 4.384656 5.191430 5.897546 4.125513 35 H 6.310059 4.835077 5.723784 4.810860 6.487525 36 H 5.977611 5.788436 4.313067 6.336924 6.423139 37 H 6.866266 4.695711 5.916853 5.335823 7.509461 38 H 3.744256 5.583455 5.056317 5.568235 3.225020 39 H 4.677006 7.180478 3.364923 7.309980 4.235174 40 H 4.579956 8.490244 2.155678 9.945890 5.813359 41 H 5.646063 9.351301 2.135780 9.736809 5.299496 42 H 1.077184 6.804311 4.890063 8.198341 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429551 44 H 3.124942 8.495844 5.741655 8.693357 1.076914 45 H 9.011442 2.729675 11.279775 2.155525 9.531971 46 H 7.459929 4.019056 8.763182 2.137852 7.239079 47 H 10.810587 5.065862 13.112110 3.397103 10.963984 48 H 9.577633 5.880653 11.040690 3.397269 9.060484 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683067 4.930850 6.780148 6.161309 6.991113 34 H 6.904070 6.389528 8.132987 7.699895 8.489148 35 H 6.154075 4.566842 7.078239 5.745389 6.907981 36 H 7.641034 6.261805 8.679117 7.487929 8.616829 37 H 6.509850 5.479123 7.585264 6.717485 7.680349 38 H 6.877185 5.237925 7.731416 6.311416 7.489399 39 H 8.691694 6.901288 9.567390 7.968604 9.250522 40 H 11.114510 10.187388 12.340976 11.509901 12.527421 41 H 11.112879 9.373158 12.032937 10.440335 11.731627 42 H 9.171238 8.561828 10.321330 9.782358 10.604350 43 H 2.918820 4.306080 4.251699 5.305729 5.288018 44 H 9.808530 8.415175 10.570419 9.286784 10.335004 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306425 3.327111 0.000000 34 H 9.856696 2.570083 1.773806 0.000000 35 H 8.143555 3.051623 4.220270 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521310 1.771463 37 H 8.978650 2.481899 4.887175 4.824643 1.768657 38 H 8.657711 4.021543 2.529933 3.476781 3.440754 39 H 10.394504 4.259548 4.486745 4.652162 3.443398 40 H 13.879123 4.514131 6.118355 4.702426 6.482705 41 H 12.867568 5.747766 6.554957 6.208622 5.499040 42 H 11.900113 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159573 4.588951 5.145644 5.893028 44 H 11.350357 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839150 5.867964 6.892907 6.635787 46 H 4.588670 5.532923 4.465459 5.913606 3.687762 47 H 2.665194 8.940581 7.656424 8.957675 8.102585 48 H 2.666931 8.006107 6.664041 8.250511 5.947618 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402013 0.000000 40 H 5.014953 6.205165 5.974232 4.938198 0.000000 41 H 4.424299 6.190695 4.727869 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339316 4.215651 43 H 6.831303 5.669614 6.558442 8.232409 9.326657 44 H 7.099122 8.263963 3.743660 4.595567 6.582401 45 H 7.974351 6.750592 7.385391 9.197512 11.157811 46 H 5.407377 4.835829 4.356452 5.888419 9.426302 47 H 9.672790 8.510449 8.749154 10.620536 13.244716 48 H 7.710258 7.102944 6.418322 7.943961 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499778 4.153195 9.282429 0.000000 45 H 11.556345 9.167805 2.261196 10.224012 0.000000 46 H 8.355395 8.021552 4.768573 7.681490 4.279781 47 H 13.081438 11.122960 4.704105 11.483393 2.451529 48 H 10.377539 10.221844 6.322816 9.308931 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687455089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289125744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1630 842. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000364 -0.000003461 -0.000002047 2 9 0.000000177 -0.000003791 -0.000001413 3 9 0.000000381 -0.000000421 -0.000001665 4 8 -0.000000084 0.000001486 0.000000535 5 7 -0.000000906 -0.000001847 0.000002842 6 7 0.000000310 0.000000203 -0.000001236 7 7 -0.000001009 -0.000000313 0.000003976 8 7 -0.000001436 -0.000002504 0.000004945 9 7 -0.000000228 0.000005647 0.000001892 10 6 0.000000013 -0.000000375 -0.000000212 11 6 0.000000496 -0.000000712 -0.000002142 12 6 -0.000000421 -0.000001949 0.000001231 13 6 0.000000100 -0.000000411 -0.000000621 14 6 0.000000932 0.000001058 -0.000003448 15 6 0.000000466 -0.000001073 -0.000001810 16 6 0.000000255 -0.000002080 -0.000001222 17 6 0.000000205 0.000001312 -0.000000352 18 6 0.000000184 -0.000000556 -0.000001062 19 6 0.000000312 -0.000002151 -0.000001523 20 6 0.000000275 0.000001341 -0.000000772 21 6 -0.000000921 -0.000003337 0.000003428 22 6 0.000000236 -0.000002555 -0.000001372 23 6 0.000000314 -0.000000406 -0.000001302 24 6 0.000000153 0.000000747 -0.000000419 25 6 -0.000001252 -0.000000713 0.000005011 26 6 0.000000113 0.000000093 -0.000000315 27 6 0.000000116 0.000002702 0.000000084 28 6 0.000000005 0.000001367 0.000000196 29 6 0.000000074 0.000003959 0.000000746 30 6 -0.000000040 0.000003299 0.000000765 31 6 -0.000000251 0.000004562 0.000001453 32 1 0.000000626 -0.000002020 -0.000002798 33 1 -0.000000538 -0.000001716 0.000001703 34 1 -0.000000300 -0.000003449 0.000000575 35 1 0.000000822 0.000002350 -0.000002792 36 1 0.000001019 0.000001357 -0.000003691 37 1 0.000001271 0.000000757 -0.000004820 38 1 -0.000000391 0.000001491 0.000001850 39 1 0.000000105 0.000002647 0.000000028 40 1 0.000000342 -0.000003503 -0.000001978 41 1 0.000000269 0.000002667 -0.000000606 42 1 -0.000000920 -0.000004646 0.000002722 43 1 0.000000186 -0.000003498 -0.000001315 44 1 -0.000001581 0.000000380 0.000006156 45 1 0.000000116 -0.000001411 -0.000000715 46 1 0.000000138 0.000003188 0.000000049 47 1 -0.000000063 0.000000829 0.000000334 48 1 -0.000000036 0.000005457 0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006156 RMS 0.000001973 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 0.000000019 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= -7.73D-12 DEPred=-6.60D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00167 0.00283 0.00316 0.00370 0.00592 Eigenvalues --- 0.00837 0.00955 0.01081 0.01529 0.01586 Eigenvalues --- 0.01803 0.01861 0.01932 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02206 0.02224 0.02227 Eigenvalues --- 0.02241 0.02247 0.02255 0.02283 0.02292 Eigenvalues --- 0.02307 0.02318 0.02323 0.02333 0.02425 Eigenvalues --- 0.02530 0.02679 0.02956 0.03143 0.04051 Eigenvalues --- 0.04932 0.05156 0.05583 0.05639 0.05680 Eigenvalues --- 0.05769 0.05921 0.06125 0.06379 0.06850 Eigenvalues --- 0.07877 0.08370 0.08633 0.09385 0.13004 Eigenvalues --- 0.14899 0.15356 0.15608 0.15993 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16011 0.16014 Eigenvalues --- 0.16039 0.16093 0.16273 0.17006 0.17380 Eigenvalues --- 0.18051 0.19377 0.20719 0.22061 0.22080 Eigenvalues --- 0.22366 0.23037 0.23283 0.24011 0.24167 Eigenvalues --- 0.24560 0.24906 0.24942 0.25047 0.25211 Eigenvalues --- 0.25254 0.25772 0.25973 0.26187 0.27855 Eigenvalues --- 0.28613 0.28804 0.29730 0.30691 0.32428 Eigenvalues --- 0.32826 0.33641 0.34287 0.34788 0.34977 Eigenvalues --- 0.35010 0.35131 0.35291 0.35408 0.35899 Eigenvalues --- 0.35926 0.35955 0.36002 0.36049 0.36147 Eigenvalues --- 0.36177 0.36236 0.36500 0.36582 0.36655 Eigenvalues --- 0.37363 0.41369 0.42288 0.42929 0.43505 Eigenvalues --- 0.43783 0.44231 0.45145 0.46224 0.47007 Eigenvalues --- 0.47180 0.47318 0.47915 0.48182 0.48417 Eigenvalues --- 0.49126 0.49509 0.50068 0.51506 0.53150 Eigenvalues --- 0.53801 0.54504 0.55838 0.57392 0.60704 Eigenvalues --- 0.63936 0.66449 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.59600902D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66508276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05723 -0.00000 0.00000 0.00000 0.00000 1.05723 D12 3.12678 -0.00000 0.00000 0.00000 0.00000 3.12678 D13 1.96304 0.00000 0.00000 0.00000 0.00000 1.96304 D14 -2.24692 0.00000 0.00000 0.00000 0.00000 -2.24692 D15 -0.17737 -0.00000 0.00000 0.00000 0.00000 -0.17737 D16 -0.02223 -0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 -0.00000 -0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D30 -0.90735 -0.00000 0.00000 -0.00000 -0.00000 -0.90735 D31 1.24258 -0.00000 0.00000 -0.00000 -0.00000 1.24258 D32 -2.99008 -0.00000 0.00000 -0.00000 -0.00000 -2.99008 D33 -2.96869 0.00000 0.00000 -0.00000 -0.00000 -2.96869 D34 -0.81876 -0.00000 0.00000 -0.00000 -0.00000 -0.81876 D35 1.23176 -0.00000 0.00000 -0.00000 -0.00000 1.23176 D36 1.18739 -0.00000 0.00000 -0.00000 -0.00000 1.18739 D37 -2.94586 -0.00000 0.00000 -0.00000 -0.00000 -2.94586 D38 -0.89534 -0.00000 0.00000 -0.00000 -0.00000 -0.89534 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89685 0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25175 0.00000 0.00000 -0.00000 -0.00000 1.25175 D44 -0.85137 0.00000 0.00000 -0.00000 -0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03353 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00000 -0.00000 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 -0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85418 -0.00000 0.00000 -0.00000 -0.00000 1.85417 D64 -1.27730 -0.00000 0.00000 -0.00000 -0.00000 -1.27731 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3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00403 D86 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D88 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03550 -0.00000 0.00000 -0.00001 -0.00001 -3.03551 D90 0.10634 -0.00000 0.00000 -0.00001 -0.00001 0.10632 D91 0.11189 -0.00000 0.00000 -0.00001 -0.00001 0.11187 D92 -3.02946 -0.00000 0.00000 -0.00001 -0.00001 -3.02947 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.127950D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591603 2.605001 2 9 0 -3.552945 -0.920469 1.743590 3 9 0 -6.929922 -0.948426 -1.487240 4 8 0 -0.781897 0.294420 -1.226486 5 7 0 -2.161062 1.985833 0.795439 6 7 0 1.557126 -1.052895 0.243439 7 7 0 -1.950200 2.721889 -0.316270 8 7 0 -3.767426 3.465810 0.787350 9 7 0 8.635622 0.817378 -1.739855 10 6 0 -1.499676 -0.194218 -0.122507 11 6 0 -0.867837 -1.558418 0.270549 12 6 0 -1.360726 0.809225 1.041903 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773106 -2.485080 -0.938215 15 6 0 0.485781 -1.379686 0.890909 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409840 -0.237379 -1.795167 18 6 0 2.648443 -0.944546 1.073023 19 6 0 -5.262025 -0.945832 0.152873 20 6 0 -4.739058 -0.419180 -2.150580 21 6 0 -3.254301 2.433108 1.428340 22 6 0 2.387834 -1.199238 2.391995 23 6 0 -5.642915 -0.770318 -1.165506 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938437 3.596716 -0.272025 26 6 0 5.117090 -0.565989 1.250335 27 6 0 4.007939 -0.215510 -0.858627 28 6 0 6.324077 -0.208050 0.682066 29 6 0 5.210741 0.143237 -1.437246 30 6 0 6.377874 0.149743 -0.668848 31 6 0 7.623605 0.518303 -1.260307 32 1 0 -1.528119 -1.995593 1.020875 33 1 0 -0.314395 1.100780 1.115779 34 1 0 -1.681954 0.381174 1.986603 35 1 0 -0.089568 -2.061795 -1.669588 36 1 0 -1.750879 -2.614191 -1.399437 37 1 0 -0.400398 -3.461559 -0.634121 38 1 0 -1.004133 1.236130 -1.314551 39 1 0 -2.679873 0.031774 -2.543814 40 1 0 -5.973354 -1.216780 0.917385 41 1 0 -5.075834 -0.292617 -3.168448 42 1 0 -3.625313 1.984698 2.334764 43 1 0 3.061754 -1.176691 3.230775 44 1 0 -3.056512 4.353974 -1.028571 45 1 0 5.093230 -0.849694 2.293134 46 1 0 3.098806 -0.222869 -1.441286 47 1 0 7.227959 -0.206415 1.273763 48 1 0 5.254359 0.419839 -2.480757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945812 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662341 3.073592 4.833580 7 N 5.861020 4.480914 6.296031 2.843595 1.349866 8 N 7.011075 4.494424 5.887327 4.798608 2.184216 9 N 9.332587 12.795142 15.667420 9.445988 11.151744 10 C 3.792990 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549686 2.879241 6.364105 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410545 2.824993 14 C 3.953195 4.167444 6.369389 2.794423 4.992098 15 C 1.745063 4.153221 7.799630 2.982113 4.282711 16 C 5.203664 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914638 4.311614 5.638751 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594473 21 C 5.787847 3.381575 5.783214 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037024 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607282 11.057442 5.101446 6.625336 25 C 6.977947 4.984505 6.169848 4.057933 2.082963 26 C 4.699757 8.691286 12.360059 6.455462 7.725945 27 C 4.959938 8.027170 10.980397 4.830929 6.755621 28 C 6.070184 9.959414 13.450745 7.374952 8.764905 29 C 6.275321 9.383570 12.189747 5.998249 7.919819 30 C 6.752023 10.275523 13.378085 7.182911 8.856003 31 C 8.175698 11.662278 14.629010 8.408551 10.105417 32 H 2.792025 2.403774 6.047038 3.294182 4.037722 33 H 3.250910 3.868824 7.398659 2.520908 2.072708 34 H 3.180728 2.292147 6.432464 3.337899 2.055079 35 H 4.378753 4.994736 6.932769 2.495477 5.172112 36 H 4.823063 3.999344 5.441045 3.070644 5.113312 37 H 3.908746 4.695658 7.048286 3.821494 5.900650 38 H 5.136569 4.527647 6.317996 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903604 40 H 6.927743 2.574645 2.601779 5.816454 4.980480 41 H 8.293884 5.180879 2.587313 4.749076 5.422143 42 H 5.645997 2.965589 5.842205 4.860510 2.124513 43 H 2.444681 6.784659 11.051938 6.066712 6.573448 44 H 7.932845 5.979221 6.582487 4.657577 3.120407 45 H 4.431689 8.663910 12.603854 6.943618 7.931459 46 H 4.881842 7.407825 10.055045 3.920916 6.127603 47 H 6.771004 10.814735 14.443659 8.405942 9.653417 48 H 7.094602 9.859520 12.301054 6.166467 8.256771 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004669 2.252489 0.000000 9 N 7.585280 10.849580 12.931997 0.000000 10 C 3.196135 2.957059 4.400720 10.313263 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552309 2.418760 3.593668 10.376185 1.543390 13 C 4.629819 3.287478 4.147084 11.734632 1.526369 14 C 2.979504 5.374466 6.881615 10.003650 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497833 4.074246 4.237536 12.850934 2.558710 17 C 5.430629 3.615930 4.528893 12.091680 2.539367 18 C 1.375108 6.043211 7.790778 6.845653 4.381686 19 C 6.820593 4.963915 4.700955 14.136333 3.846561 20 C 6.765711 4.583528 4.966754 13.437999 3.828483 21 C 6.058551 2.197211 1.319333 12.410412 3.519471 22 C 2.308199 6.444259 7.888269 7.757176 4.737669 23 C 7.342041 5.152946 5.027513 14.378014 4.311168 24 C 2.445797 6.799605 8.708893 5.379374 5.489855 25 C 6.488041 1.320565 1.351530 11.993252 4.057533 26 C 3.731522 7.950533 9.767517 4.820270 6.767902 27 C 2.814648 6.664974 8.758862 4.822745 5.556631 28 C 4.861067 8.834301 10.739961 3.501492 7.865026 29 C 4.195752 7.693186 9.828317 3.503690 6.846321 30 C 5.051555 8.723363 10.772368 2.586546 7.903960 31 C 6.444539 9.869384 11.943043 1.159134 9.221525 32 H 3.318407 4.921458 5.907280 10.901195 2.133795 33 H 2.983602 2.711940 4.198173 9.398817 2.148316 34 H 3.948014 3.294560 3.911826 10.978576 2.193774 35 H 2.718300 5.308206 7.079379 9.188227 2.805300 36 H 4.009936 5.448553 6.768672 10.943992 2.747712 37 H 3.225473 6.382628 7.832363 10.058907 3.485065 38 H 3.771872 2.024620 4.126166 9.658215 1.926766 39 H 5.186275 3.568065 4.906325 11.371190 2.703085 40 H 7.562354 5.763747 5.177806 14.987358 4.705402 41 H 7.497677 5.195359 5.611243 13.830293 4.698548 42 H 6.360683 3.221403 2.146713 12.972883 3.912057 43 H 3.347149 7.273247 8.611668 7.729908 5.745989 44 H 7.220658 2.096426 2.142850 12.235989 4.891906 45 H 4.092257 8.317157 9.970064 5.620736 7.052047 46 H 2.429819 5.952287 8.106683 5.641594 4.783935 47 H 5.825499 9.764311 11.602599 3.480167 8.838626 48 H 4.822833 7.867027 10.067326 3.484238 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858305 4.479689 17 C 3.531870 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376085 5.854066 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869307 5.811213 20 C 4.705962 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461880 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167892 6.493157 24 C 4.915216 5.508062 6.981466 5.285539 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145263 6.625463 8.270997 6.570165 4.715964 27 C 5.181856 5.786593 6.988452 5.292983 4.101436 28 C 7.329152 7.760189 9.367133 7.627593 5.958360 29 C 6.539213 7.055063 8.251947 6.554656 5.483143 30 C 7.503373 7.952831 9.363896 7.625704 6.284008 31 C 8.874733 9.279171 10.659619 8.923497 7.692765 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157847 2.616019 34 H 2.714709 1.085759 2.893527 4.194756 3.000041 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747320 3.731808 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157656 5.039498 3.415598 5.665193 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750655 6.231083 5.504988 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007646 45 H 6.334624 6.780202 8.538488 6.894200 4.845174 46 H 4.521983 5.207579 6.144341 4.512470 3.688532 47 H 8.268994 8.651635 10.348434 8.608263 6.854204 48 H 6.997462 7.504672 8.500764 6.866464 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188876 6.810080 4.132191 4.811310 22 C 6.622011 7.215990 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707102 1.466546 9.218340 9.076057 25 C 4.522074 4.152405 7.324305 5.119994 4.785251 26 C 9.082691 9.060441 2.503789 10.443885 10.427436 27 C 8.062454 7.476699 2.472042 9.353541 8.844239 28 C 10.269843 10.044236 3.769026 11.621623 11.421970 29 C 9.376135 8.636400 3.748345 10.648633 9.991179 30 C 10.406910 9.859908 4.259135 11.720185 11.229664 31 C 11.747972 11.072219 5.686527 13.045314 12.430080 32 H 2.760758 3.816055 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600499 5.440115 5.705876 34 H 2.947704 4.203568 4.620011 4.235613 5.206029 35 H 4.577516 3.790577 4.033220 5.596521 4.954523 36 H 3.410555 2.925404 5.315525 4.185837 3.783055 37 H 4.577636 4.560713 4.306405 5.530250 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337457 4.694719 7.037932 4.003433 5.209353 43 H 7.533539 8.247661 2.209210 8.877616 9.507127 44 H 5.391184 4.668301 8.064585 5.860721 5.183904 45 H 9.207918 9.454698 2.733980 10.574557 10.798417 46 H 7.297941 6.518276 2.654316 8.542103 7.872341 47 H 11.200140 11.071678 4.642962 12.561959 12.449131 48 H 9.711869 8.716095 4.613208 10.926820 10.034009 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855581 2.533940 9.729636 0.000000 25 C 2.084465 7.646394 5.213780 8.082027 0.000000 26 C 8.894181 3.025431 11.029767 1.398348 9.194412 27 C 8.061360 3.762845 9.671658 1.398261 7.945395 28 C 9.963833 4.404579 12.121822 2.416876 10.058862 29 C 9.225619 4.943089 10.895425 2.416971 8.927114 30 C 10.118831 5.206623 12.066173 2.792830 9.941465 31 C 11.367680 6.610791 13.329294 4.220242 11.045816 32 H 4.770652 4.224788 4.817998 5.677295 5.910542 33 H 3.242814 3.771054 6.090845 4.616651 3.878311 34 H 2.644687 4.384657 5.191430 5.897553 4.125513 35 H 6.310059 4.835078 5.723782 4.810859 6.487526 36 H 5.977610 5.788436 4.313066 6.336923 6.423139 37 H 6.866266 4.695712 5.916852 5.335820 7.509461 38 H 3.744257 5.583452 5.056318 5.568238 3.225021 39 H 4.677005 7.180478 3.364922 7.309981 4.235173 40 H 4.579957 8.490244 2.155678 9.945892 5.813361 41 H 5.646062 9.351301 2.135780 9.736809 5.299495 42 H 1.077184 6.804312 4.890063 8.198348 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429549 44 H 3.124942 8.495843 5.741656 8.693364 1.076915 45 H 9.011433 2.729674 11.279774 2.155525 9.531960 46 H 7.459956 4.019057 8.763187 2.137852 7.239109 47 H 10.810585 5.065861 13.112109 3.397103 10.963980 48 H 9.577661 5.880653 11.040695 3.397269 9.060516 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683067 4.930868 6.780151 6.161327 6.991124 34 H 6.904072 6.389542 8.132990 7.699909 8.489158 35 H 6.154078 4.566835 7.078240 5.745383 6.907979 36 H 7.641036 6.261799 8.679118 7.487924 8.616827 37 H 6.509852 5.479112 7.585264 6.717473 7.680343 38 H 6.877183 5.237938 7.731416 6.311429 7.489405 39 H 8.691693 6.901292 9.567389 7.968608 9.250524 40 H 11.114510 10.187393 12.340978 11.509906 12.527424 41 H 11.112879 9.373161 12.032937 10.440338 11.731628 42 H 9.171238 8.561846 10.321333 9.782377 10.604362 43 H 2.918819 4.306082 4.251698 5.305730 5.288018 44 H 9.808528 8.415196 10.570420 9.286808 10.335017 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306437 3.327110 0.000000 34 H 9.856706 2.570082 1.773806 0.000000 35 H 8.143552 3.051623 4.220272 4.676700 0.000000 36 H 9.884980 2.508026 4.710712 4.521309 1.771463 37 H 8.978643 2.481899 4.887175 4.824643 1.768657 38 H 8.657718 4.021543 2.529933 3.476781 3.440754 39 H 10.394507 4.259550 4.486745 4.652161 3.443398 40 H 13.879126 4.514131 6.118355 4.702425 6.482702 41 H 12.867569 5.747768 6.554957 6.208621 5.499038 42 H 11.900127 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159573 4.588949 5.145645 5.893029 44 H 11.350373 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839151 5.867956 6.892903 6.635792 46 H 4.588670 5.532922 4.465486 5.913625 3.687750 47 H 2.665194 8.940582 7.656423 8.957675 8.102588 48 H 2.666931 8.006106 6.664065 8.250529 5.947609 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028822 4.587626 2.402013 0.000000 40 H 5.014949 6.205163 5.974233 4.938198 0.000000 41 H 4.424300 6.190696 4.727869 2.497203 4.284116 42 H 6.213497 6.991143 4.555045 5.339316 4.215652 43 H 6.831303 5.669615 6.558439 8.232408 9.326658 44 H 7.099123 8.263964 3.743661 4.595566 6.582402 45 H 7.974356 6.750600 7.385383 9.197510 11.157810 46 H 5.407368 4.835810 4.356472 5.888425 9.426308 47 H 9.672792 8.510453 8.749151 10.620535 13.244716 48 H 7.710250 7.102928 6.418340 7.943967 11.844299 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389994 7.450777 0.000000 44 H 5.499777 4.153195 9.282427 0.000000 45 H 11.556343 9.167797 2.261192 10.224000 0.000000 46 H 8.355399 8.021577 4.768575 7.681521 4.279781 47 H 13.081436 11.122959 4.704104 11.483389 2.451529 48 H 10.377543 10.221869 6.322817 9.308965 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685092799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286763475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2245 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2260 1717. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 2 cycles NFock= 2 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 0.000000354 -0.000003466 -0.000002048 2 9 0.000000164 -0.000003779 -0.000001441 3 9 0.000000394 -0.000000414 -0.000001663 4 8 -0.000000062 0.000001465 0.000000531 5 7 -0.000001036 -0.000001907 0.000003037 6 7 0.000000260 0.000000206 -0.000001223 7 7 -0.000000880 -0.000000358 0.000003894 8 7 -0.000001368 -0.000002608 0.000005032 9 7 -0.000000323 0.000005628 0.000001929 10 6 0.000000003 -0.000000398 -0.000000188 11 6 0.000000494 -0.000000720 -0.000002142 12 6 -0.000000422 -0.000001971 0.000001213 13 6 0.000000093 -0.000000406 -0.000000573 14 6 0.000000945 0.000001081 -0.000003443 15 6 0.000000523 -0.000001078 -0.000001845 16 6 0.000000211 -0.000002082 -0.000001202 17 6 0.000000222 0.000001307 -0.000000354 18 6 0.000000128 -0.000000577 -0.000001137 19 6 0.000000345 -0.000002138 -0.000001534 20 6 0.000000244 0.000001337 -0.000000793 21 6 -0.000000904 -0.000003236 0.000003319 22 6 0.000000231 -0.000002565 -0.000001295 23 6 0.000000298 -0.000000424 -0.000001240 24 6 0.000000153 0.000000752 -0.000000438 25 6 -0.000001416 -0.000000605 0.000005019 26 6 0.000000129 0.000000064 -0.000000260 27 6 0.000000088 0.000002718 0.000000061 28 6 0.000000022 0.000001334 0.000000241 29 6 0.000000008 0.000003983 0.000000730 30 6 -0.000000134 0.000003284 0.000000785 31 6 0.000000047 0.000004642 0.000001334 32 1 0.000000623 -0.000002018 -0.000002798 33 1 -0.000000508 -0.000001713 0.000001697 34 1 -0.000000283 -0.000003439 0.000000552 35 1 0.000000819 0.000002345 -0.000002785 36 1 0.000001010 0.000001354 -0.000003695 37 1 0.000001274 0.000000756 -0.000004817 38 1 -0.000000405 0.000001510 0.000001848 39 1 0.000000128 0.000002648 -0.000000003 40 1 0.000000350 -0.000003491 -0.000001996 41 1 0.000000270 0.000002663 -0.000000619 42 1 -0.000000885 -0.000004621 0.000002651 43 1 0.000000202 -0.000003492 -0.000001301 44 1 -0.000001572 0.000000367 0.000006154 45 1 0.000000114 -0.000001446 -0.000000715 46 1 0.000000117 0.000003210 0.000000064 47 1 -0.000000031 0.000000805 0.000000338 48 1 -0.000000034 0.000005493 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006154 RMS 0.000001975 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 0.000000043 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 Trust test= 0.00D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 1 Eigenvalues --- 0.00176 0.00254 0.00342 0.00405 0.00590 Eigenvalues --- 0.00832 0.00944 0.01141 0.01529 0.01587 Eigenvalues --- 0.01786 0.01862 0.01932 0.02108 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02223 0.02227 Eigenvalues --- 0.02242 0.02247 0.02255 0.02284 0.02291 Eigenvalues --- 0.02307 0.02318 0.02323 0.02334 0.02425 Eigenvalues --- 0.02530 0.02663 0.02980 0.03165 0.04077 Eigenvalues --- 0.04940 0.05145 0.05582 0.05644 0.05680 Eigenvalues --- 0.05767 0.05930 0.06197 0.06382 0.06882 Eigenvalues --- 0.07925 0.08370 0.08603 0.09391 0.12972 Eigenvalues --- 0.14809 0.15365 0.15563 0.15992 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16014 Eigenvalues --- 0.16040 0.16105 0.16239 0.17011 0.17366 Eigenvalues --- 0.18063 0.19452 0.20934 0.21823 0.22053 Eigenvalues --- 0.22355 0.23020 0.23243 0.23965 0.24198 Eigenvalues --- 0.24557 0.24912 0.24935 0.25051 0.25217 Eigenvalues --- 0.25268 0.25797 0.25966 0.26150 0.27839 Eigenvalues --- 0.28597 0.28980 0.29822 0.31099 0.32408 Eigenvalues --- 0.33210 0.33686 0.34330 0.34859 0.34977 Eigenvalues --- 0.35030 0.35162 0.35293 0.35409 0.35892 Eigenvalues --- 0.35921 0.35952 0.35992 0.36050 0.36145 Eigenvalues --- 0.36191 0.36230 0.36504 0.36628 0.36703 Eigenvalues --- 0.37401 0.41289 0.42315 0.42928 0.43646 Eigenvalues --- 0.43831 0.44045 0.45154 0.46225 0.47077 Eigenvalues --- 0.47158 0.47430 0.47931 0.48212 0.48411 Eigenvalues --- 0.49195 0.49531 0.50121 0.51506 0.53250 Eigenvalues --- 0.53865 0.54542 0.55736 0.57387 0.61734 Eigenvalues --- 0.64634 0.66274 1.29063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.85086125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76055846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 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2.10871 A59 2.24988 0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 -0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.519034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591637 2.605006 2 9 0 -3.552938 -0.920433 1.743605 3 9 0 -6.929929 -0.948417 -1.487211 4 8 0 -0.781895 0.294389 -1.226502 5 7 0 -2.161035 1.985838 0.795410 6 7 0 1.557119 -1.052902 0.243447 7 7 0 -1.950168 2.721882 -0.316306 8 7 0 -3.767397 3.465817 0.787300 9 7 0 8.635595 0.817452 -1.739839 10 6 0 -1.499671 -0.194230 -0.122512 11 6 0 -0.867843 -1.558430 0.270557 12 6 0 -1.360706 0.809227 1.041884 13 6 0 -2.968093 -0.399482 -0.485016 14 6 0 -0.773117 -2.485105 -0.938197 15 6 0 0.485776 -1.379702 0.890917 16 6 0 -3.928622 -0.755486 0.453843 17 6 0 -3.409843 -0.237402 -1.795164 18 6 0 2.648438 -0.944562 1.073029 19 6 0 -5.262026 -0.945809 0.152895 20 6 0 -4.739063 -0.419198 -2.150568 21 6 0 -3.254277 2.433119 1.428301 22 6 0 2.387833 -1.199269 2.391999 23 6 0 -5.642920 -0.770314 -1.165485 24 6 0 3.942543 -0.573194 0.491537 25 6 0 -2.938404 3.596711 -0.272073 26 6 0 5.117096 -0.566065 1.250321 27 6 0 4.007911 -0.215421 -0.858596 28 6 0 6.324078 -0.208108 0.682054 29 6 0 5.210708 0.143346 -1.437213 30 6 0 6.377855 0.149779 -0.668836 31 6 0 7.623582 0.518360 -1.260293 32 1 0 -1.528129 -1.995594 1.020887 33 1 0 -0.314372 1.100776 1.115745 34 1 0 -1.681927 0.381191 1.986593 35 1 0 -0.089575 -2.061831 -1.669574 36 1 0 -1.750890 -2.614214 -1.399420 37 1 0 -0.400416 -3.461584 -0.634094 38 1 0 -1.004120 1.236101 -1.314574 39 1 0 -2.679877 0.031733 -2.543818 40 1 0 -5.973354 -1.216738 0.917414 41 1 0 -5.075842 -0.292650 -3.168437 42 1 0 -3.625293 1.984716 2.334726 43 1 0 3.061754 -1.176724 3.230778 44 1 0 -3.056474 4.353962 -1.028627 45 1 0 5.093250 -0.849848 2.293099 46 1 0 3.098767 -0.222724 -1.441238 47 1 0 7.227971 -0.206532 1.273733 48 1 0 5.254311 0.420021 -2.480705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532020 4.239812 6.277806 0.000000 5 N 4.945836 3.359000 6.046699 2.975089 0.000000 6 N 2.557870 5.327355 8.662337 3.073586 4.833557 7 N 5.861045 4.480911 6.296041 2.843596 1.349866 8 N 7.011099 4.494407 5.887314 4.798601 2.184217 9 N 9.332587 12.795115 15.667407 9.445964 11.151674 10 C 3.793003 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341195 2.383592 3.809154 12 C 3.549709 2.879239 6.364108 2.397009 1.444192 13 C 4.968305 2.362241 4.123332 2.410543 2.824993 14 C 3.953186 4.167454 6.369392 2.794419 4.992098 15 C 1.745063 4.153218 7.799626 2.982118 4.282708 16 C 5.203667 1.353452 3.579491 3.718559 3.279617 17 C 6.194921 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237574 9.914634 4.311615 5.638736 19 C 6.511297 2.334948 2.339200 4.848958 4.315498 20 C 7.345608 4.101550 2.349470 4.125807 4.594477 21 C 5.787870 3.381557 5.783201 4.211272 1.340070 22 C 1.711849 5.982552 10.096132 5.037036 5.778079 23 C 7.454659 3.585158 1.338515 4.976632 4.854380 24 C 3.973770 7.607266 11.057436 5.101439 6.625304 25 C 6.977972 4.984496 6.169848 4.057930 2.082963 26 C 4.699759 8.691283 12.360060 6.455473 7.725952 27 C 4.959935 8.027137 10.980381 4.830890 6.755528 28 C 6.070185 9.959405 13.450742 7.374954 8.764895 29 C 6.275319 9.383535 12.189730 5.998209 7.919721 30 C 6.752023 10.275499 13.378075 7.182891 8.855945 31 C 8.175698 11.662252 14.628999 8.408528 10.105351 32 H 2.792024 2.403778 6.047031 3.294182 4.037723 33 H 3.250945 3.868825 7.398660 2.520904 2.072707 34 H 3.180742 2.292150 6.432472 3.337899 2.055079 35 H 4.378746 4.994744 6.932777 2.495474 5.172110 36 H 4.823057 3.999360 5.441050 3.070638 5.113313 37 H 3.908729 4.695668 7.048288 3.821492 5.900650 38 H 5.136588 4.527645 6.318001 0.971577 2.520435 39 H 6.388166 4.477818 4.487767 2.325219 3.903610 40 H 6.927740 2.574646 2.601779 5.816453 4.980477 41 H 8.293886 5.180879 2.587313 4.749074 5.422149 42 H 5.646016 2.965561 5.842182 4.860500 2.124511 43 H 2.444682 6.784654 11.051935 6.066725 6.573457 44 H 7.932871 5.979214 6.582490 4.657575 3.120407 45 H 4.431692 8.663919 12.603860 6.943644 7.931509 46 H 4.881837 7.407780 10.055023 3.920849 6.127467 47 H 6.771006 10.814733 14.443661 8.405954 9.653430 48 H 7.094599 9.859475 12.301031 6.166409 8.256638 6 7 8 9 10 6 N 0.000000 7 N 5.182989 0.000000 8 N 7.004646 2.252489 0.000000 9 N 7.585280 10.849501 12.931917 0.000000 10 C 3.196124 2.957061 4.400713 10.313237 0.000000 11 C 2.477243 4.453865 5.823873 10.000092 1.553948 12 C 3.552285 2.418759 3.593667 10.376130 1.543390 13 C 4.629812 3.287484 4.147073 11.734611 1.526368 14 C 2.979511 5.374468 6.881607 10.003667 2.537978 15 C 1.293751 4.920792 6.448198 8.841262 2.524754 16 C 5.497825 4.074248 4.237521 12.850911 2.558710 17 C 5.430624 3.615942 4.528885 12.091664 2.539366 18 C 1.375108 6.043197 7.790765 6.845653 4.381681 19 C 6.820586 4.963921 4.700939 14.136314 3.846561 20 C 6.765708 4.583540 4.966744 13.437986 3.828483 21 C 6.058527 2.197211 1.319332 12.410340 3.519464 22 C 2.308199 6.444268 7.888278 7.757176 4.737674 23 C 7.342037 5.152956 5.027500 14.377999 4.311168 24 C 2.445796 6.799572 8.708861 5.379374 5.489843 25 C 6.488019 1.320565 1.351531 11.993167 4.057530 26 C 3.731520 7.950542 9.767531 4.820271 6.767905 27 C 2.814650 6.664872 8.758761 4.822746 5.556593 28 C 4.861065 8.834291 10.739956 3.501492 7.865022 29 C 4.195753 7.693076 9.828206 3.503690 6.846283 30 C 5.051554 8.723299 10.772306 2.586546 7.903938 31 C 6.444538 9.869311 11.942970 1.159134 9.221501 32 H 3.318408 4.921461 5.907274 10.901197 2.133795 33 H 2.983573 2.711934 4.198175 9.398752 2.148315 34 H 3.947987 3.294561 3.911828 10.978519 2.193776 35 H 2.718306 5.308206 7.079371 9.188242 2.805300 36 H 4.009941 5.448556 6.768664 10.944007 2.747713 37 H 3.225487 6.382630 7.832356 10.058941 3.485065 38 H 3.771857 2.024621 4.126162 9.658168 1.926767 39 H 5.186272 3.568079 4.906320 11.371176 2.703085 40 H 7.562347 5.763751 5.177789 14.987338 4.705402 41 H 7.497674 5.195373 5.611235 13.830283 4.698547 42 H 6.360658 3.221402 2.146714 12.972816 3.912045 43 H 3.347149 7.273259 8.611682 7.729907 5.745994 44 H 7.220637 2.096426 2.142850 12.235898 4.891905 45 H 4.092252 8.317210 9.970128 5.620737 7.052065 46 H 2.429823 5.952135 8.106535 5.641595 4.783877 47 H 5.825496 9.764326 11.602624 3.480166 8.838631 48 H 4.822835 7.866873 10.067171 3.484238 7.180157 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858312 4.479686 17 C 3.531867 3.652839 1.392085 3.569157 4.867825 18 C 3.658556 4.376069 5.854062 4.257387 2.213509 19 C 4.438242 4.369295 2.442852 4.869314 5.811210 20 C 4.705958 4.807710 2.431211 4.633200 6.121449 21 C 4.792484 2.524273 3.430206 5.995448 5.367903 22 C 3.902427 4.461884 6.132113 4.768143 2.429738 23 C 5.048238 5.069988 2.784825 5.167896 6.493154 24 C 4.915215 5.508033 6.981456 5.285546 3.572003 25 C 5.581859 3.462034 4.001973 6.490044 6.151604 26 C 6.145260 6.625465 8.270999 6.570154 4.715962 27 C 5.181856 5.786516 6.988424 5.293017 4.101436 28 C 7.329149 7.760178 9.367130 7.627589 5.958358 29 C 6.539213 7.054984 8.251917 6.554688 5.483143 30 C 7.503371 7.952783 9.363879 7.625718 6.284007 31 C 8.874731 9.279119 10.659600 8.923513 7.692764 32 H 1.090909 2.809891 2.624654 2.155846 2.109982 33 H 2.844653 1.088702 3.443174 4.157844 2.616019 34 H 2.714709 1.085759 2.893532 4.194757 3.000031 35 H 2.150168 4.148584 3.528803 1.086877 2.711538 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421212 2.687097 3.747318 3.731809 39 H 3.705779 3.898970 2.123131 3.542348 4.879643 40 H 5.157656 5.039498 3.415598 5.665202 6.461239 41 H 5.579977 5.722165 3.413908 5.319236 6.970770 42 H 4.941479 2.860345 3.750634 6.231070 5.504978 43 H 4.934606 5.319155 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785244 7.210738 7.007645 45 H 6.334618 6.780237 8.538501 6.894171 4.845171 46 H 4.521985 5.207467 6.144298 4.512527 3.688532 47 H 8.268990 8.651642 10.348438 8.608249 6.854202 48 H 6.997463 7.504570 8.500723 6.866511 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608847 6.740131 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748247 1.387872 8.077299 2.420073 0.000000 21 C 3.401693 4.188867 6.810065 4.132175 4.811300 22 C 6.622008 7.215993 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873367 7.707097 1.466545 9.218330 9.076053 25 C 4.522069 4.152407 7.324292 5.119990 4.785252 26 C 9.082690 9.060445 2.503789 10.443883 10.427439 27 C 8.062426 7.476677 2.472041 9.353518 8.844222 28 C 10.269838 10.044236 3.769026 11.621618 11.421970 29 C 9.376106 8.636377 3.748344 10.648608 9.991160 30 C 10.406891 9.859896 4.259134 11.720170 11.229654 31 C 11.747951 11.072205 5.686526 13.045297 12.430068 32 H 2.760756 3.816048 4.307098 3.974600 4.780507 33 H 4.116628 4.454891 3.600482 5.440116 5.705876 34 H 2.947710 4.203574 4.619988 4.235621 5.206036 35 H 4.577524 3.790580 4.033221 5.596530 4.954528 36 H 3.410567 2.925401 5.315528 4.185849 3.783054 37 H 4.577643 4.560710 4.306412 5.530256 5.511775 38 H 3.955557 2.861762 4.878229 5.004394 4.169976 39 H 3.341415 1.079707 6.513500 3.859449 2.144349 40 H 2.146760 3.858597 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337430 4.694701 7.037915 4.003405 5.209333 43 H 7.533536 8.247665 2.209210 8.877612 9.507128 44 H 5.391180 4.668306 8.064573 5.860719 5.183909 45 H 9.207928 9.454711 2.733980 10.574564 10.798426 46 H 7.297901 6.518242 2.654315 8.542070 7.872314 47 H 11.200141 11.071683 4.642962 12.561960 12.449136 48 H 9.711830 8.716062 4.613207 10.926787 10.033983 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763961 8.793900 0.000000 24 C 7.855550 2.533940 9.729629 0.000000 25 C 2.084465 7.646404 5.213779 8.081995 0.000000 26 C 8.894192 3.025434 11.029767 1.398348 9.194425 27 C 8.061267 3.762841 9.671640 1.398261 7.945290 28 C 9.963827 4.404582 12.121820 2.416876 10.058855 29 C 9.225519 4.943087 10.895405 2.416971 8.926998 30 C 10.118774 5.206623 12.066162 2.792830 9.941400 31 C 11.367614 6.610790 13.329281 4.220242 11.045739 32 H 4.770647 4.224788 4.817991 5.677296 5.910540 33 H 3.242818 3.771066 6.090846 4.616615 3.878308 34 H 2.644689 4.384650 5.191437 5.897518 4.125515 35 H 6.310051 4.835073 5.723789 4.810864 6.487521 36 H 5.977604 5.788433 4.313071 6.336929 6.423136 37 H 6.866260 4.695704 5.916854 5.335835 7.509458 38 H 3.744252 5.583462 5.056322 5.568219 3.225018 39 H 4.676999 7.180483 3.364923 7.309978 4.235177 40 H 4.579940 8.490238 2.155678 9.945881 5.813355 41 H 5.646054 9.351302 2.135780 9.736807 5.299500 42 H 1.077184 6.804317 4.890039 8.198317 3.140979 43 H 7.494807 1.076210 9.760309 2.939979 8.429563 44 H 3.124942 8.495854 5.741658 8.693332 1.076915 45 H 9.011490 2.729681 11.279781 2.155525 9.532022 46 H 7.459820 4.019052 8.763160 2.137852 7.238954 47 H 10.810605 5.065865 13.112112 3.397103 10.964002 48 H 9.577523 5.880650 11.040668 3.397268 9.060352 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683072 4.930773 6.780139 6.161232 6.991067 34 H 6.904064 6.389468 8.132971 7.699834 8.489107 35 H 6.154065 4.566870 7.078233 5.745415 6.907991 36 H 7.641025 6.261827 8.679112 7.487952 8.616839 37 H 6.509837 5.479171 7.585260 6.717532 7.680371 38 H 6.877191 5.237870 7.731413 6.311358 7.489367 39 H 8.691699 6.901273 9.567392 7.968587 9.250514 40 H 11.114507 10.187369 12.340971 11.509880 12.527407 41 H 11.112883 9.373148 12.032939 10.440324 11.731621 42 H 9.171248 8.561759 10.321327 9.782285 10.604308 43 H 2.918826 4.306076 4.251702 5.305726 5.288017 44 H 9.808543 8.415088 10.570415 9.286686 10.334949 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306375 3.327117 0.000000 34 H 9.856651 2.570088 1.773805 0.000000 35 H 8.143566 3.051623 4.220263 4.676698 0.000000 36 H 9.884993 2.508027 4.710710 4.521315 1.771463 37 H 8.978675 2.481900 4.887174 4.824645 1.768657 38 H 8.657675 4.021543 2.529924 3.476780 3.440751 39 H 10.394494 4.259542 4.486744 4.652167 3.443397 40 H 13.879108 4.514128 6.118356 4.702432 6.482711 41 H 12.867561 5.747758 6.554957 6.208628 5.499042 42 H 11.900065 4.686912 3.637233 2.543454 6.701513 43 H 6.622182 5.159573 4.588964 5.145640 5.893024 44 H 11.350291 6.844940 4.764523 5.173378 7.097585 45 H 4.571779 6.839145 5.868004 6.892926 6.635762 46 H 4.588671 5.532927 4.465348 5.913525 3.687814 47 H 2.665194 8.940579 7.656432 8.957672 8.102572 48 H 2.666931 8.006112 6.663941 8.250434 5.947658 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784950 0.000000 39 H 3.028811 4.587620 2.402021 0.000000 40 H 5.014963 6.205171 5.974235 4.938198 0.000000 41 H 4.424295 6.190691 4.727876 2.497203 4.284116 42 H 6.213485 6.991131 4.555038 5.339303 4.215623 43 H 6.831300 5.669607 6.558451 8.232415 9.326651 44 H 7.099121 8.263962 3.743660 4.595573 6.582399 45 H 7.974330 6.750554 7.385418 9.197524 11.157815 46 H 5.407416 4.835904 4.356362 5.888391 9.426276 47 H 9.672778 8.510432 8.749162 10.620543 13.244715 48 H 7.710292 7.103011 6.418240 7.943934 11.844267 41 42 43 44 45 41 H 0.000000 42 H 6.129869 0.000000 43 H 10.389996 7.450786 0.000000 44 H 5.499786 4.153195 9.282443 0.000000 45 H 11.556352 9.167850 2.261209 10.224066 0.000000 46 H 8.355378 8.021451 4.768566 7.681360 4.279781 47 H 13.081442 11.122977 4.704111 11.483414 2.451530 48 H 10.377521 10.221743 6.322811 9.308790 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3699403082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3301073542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1676. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1676. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 -0.000003440 -0.000002325 2 9 0.000000202 -0.000003797 -0.000001369 3 9 0.000000473 -0.000000417 -0.000001593 4 8 0.000000147 0.000001464 0.000000375 5 7 -0.000000459 -0.000001954 0.000002329 6 7 0.000000587 0.000000333 -0.000001206 7 7 -0.000001291 -0.000000177 0.000003927 8 7 -0.000001362 -0.000002407 0.000004467 9 7 -0.000000098 0.000005690 0.000001827 10 6 0.000000074 -0.000000424 -0.000000229 11 6 0.000000482 -0.000000478 -0.000002071 12 6 -0.000000344 -0.000001970 0.000001389 13 6 0.000000195 -0.000000340 -0.000000940 14 6 0.000000920 0.000000918 -0.000003580 15 6 0.000000210 -0.000001175 -0.000001475 16 6 0.000000034 -0.000002181 -0.000000895 17 6 0.000000163 0.000001307 -0.000000435 18 6 0.000000241 -0.000000640 -0.000000931 19 6 0.000000406 -0.000002142 -0.000001398 20 6 0.000000172 0.000001268 -0.000000648 21 6 -0.000001100 -0.000003337 0.000003690 22 6 0.000000426 -0.000002470 -0.000001497 23 6 0.000000301 -0.000000313 -0.000001763 24 6 0.000000240 0.000000718 -0.000000255 25 6 -0.000001237 -0.000000714 0.000005431 26 6 0.000000036 0.000000113 -0.000000408 27 6 0.000000043 0.000002709 0.000000009 28 6 -0.000000213 0.000001236 0.000000656 29 6 -0.000000185 0.000003893 0.000000691 30 6 0.000000094 0.000003367 0.000000643 31 6 -0.000000268 0.000004537 0.000001452 32 1 0.000000664 -0.000002071 -0.000002788 33 1 -0.000000486 -0.000001740 0.000001772 34 1 -0.000000426 -0.000003515 0.000000552 35 1 0.000000828 0.000002354 -0.000002801 36 1 0.000001027 0.000001369 -0.000003668 37 1 0.000001244 0.000000776 -0.000004808 38 1 -0.000000525 0.000001491 0.000001884 39 1 0.000000085 0.000002663 0.000000102 40 1 0.000000299 -0.000003523 -0.000001945 41 1 0.000000263 0.000002674 -0.000000567 42 1 -0.000001049 -0.000004591 0.000002972 43 1 0.000000155 -0.000003477 -0.000001387 44 1 -0.000001537 0.000000279 0.000006198 45 1 0.000000141 -0.000001369 -0.000000763 46 1 0.000000203 0.000003177 0.000000036 47 1 -0.000000011 0.000000849 0.000000349 48 1 -0.000000025 0.000005477 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001977 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 0.000000082 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= -3.64D-12 DEPred=-2.52D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00140 0.00275 0.00314 0.00366 0.00603 Eigenvalues --- 0.00832 0.00951 0.01147 0.01527 0.01593 Eigenvalues --- 0.01814 0.01861 0.01932 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02208 0.02224 0.02227 Eigenvalues --- 0.02242 0.02249 0.02255 0.02283 0.02292 Eigenvalues --- 0.02310 0.02317 0.02324 0.02334 0.02428 Eigenvalues --- 0.02530 0.02680 0.02983 0.03160 0.04108 Eigenvalues --- 0.04939 0.05128 0.05581 0.05631 0.05682 Eigenvalues --- 0.05770 0.05945 0.06213 0.06373 0.06880 Eigenvalues --- 0.07919 0.08434 0.08620 0.09389 0.12965 Eigenvalues --- 0.14996 0.15482 0.15644 0.15993 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16016 Eigenvalues --- 0.16038 0.16153 0.16261 0.17002 0.17408 Eigenvalues --- 0.18128 0.19506 0.20744 0.22053 0.22265 Eigenvalues --- 0.22623 0.23034 0.23271 0.24057 0.24198 Eigenvalues --- 0.24625 0.24914 0.24948 0.25057 0.25236 Eigenvalues --- 0.25260 0.25767 0.25976 0.26188 0.27837 Eigenvalues --- 0.28587 0.28999 0.29840 0.31241 0.32451 Eigenvalues --- 0.33494 0.33692 0.34372 0.34893 0.34978 Eigenvalues --- 0.35034 0.35211 0.35290 0.35408 0.35892 Eigenvalues --- 0.35929 0.35962 0.36003 0.36050 0.36146 Eigenvalues --- 0.36167 0.36233 0.36533 0.36603 0.36710 Eigenvalues --- 0.37416 0.41309 0.42281 0.42933 0.43694 Eigenvalues --- 0.44052 0.44359 0.45178 0.46239 0.47122 Eigenvalues --- 0.47178 0.47591 0.47989 0.48238 0.48467 Eigenvalues --- 0.49301 0.49671 0.50274 0.51618 0.53310 Eigenvalues --- 0.53907 0.54429 0.55797 0.57630 0.62048 Eigenvalues --- 0.65511 0.66251 1.29055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.70283436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50248 0.49752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 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=-2.515464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591620 2.605003 2 9 0 -3.552942 -0.920449 1.743597 3 9 0 -6.929926 -0.948422 -1.487225 4 8 0 -0.781896 0.294403 -1.226495 5 7 0 -2.161048 1.985835 0.795424 6 7 0 1.557123 -1.052899 0.243443 7 7 0 -1.950189 2.721881 -0.316292 8 7 0 -3.767406 3.465818 0.787332 9 7 0 8.635609 0.817417 -1.739845 10 6 0 -1.499674 -0.194225 -0.122511 11 6 0 -0.867840 -1.558425 0.270552 12 6 0 -1.360716 0.809225 1.041892 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773111 -2.485094 -0.938207 15 6 0 0.485778 -1.379694 0.890912 16 6 0 -3.928624 -0.755494 0.453836 17 6 0 -3.409841 -0.237393 -1.795167 18 6 0 2.648440 -0.944554 1.073026 19 6 0 -5.262026 -0.945819 0.152884 20 6 0 -4.739061 -0.419191 -2.150575 21 6 0 -3.254283 2.433118 1.428326 22 6 0 2.387833 -1.199253 2.391997 23 6 0 -5.642918 -0.770316 -1.165496 24 6 0 3.942548 -0.573193 0.491534 25 6 0 -2.938422 3.596713 -0.272048 26 6 0 5.117092 -0.566028 1.250328 27 6 0 4.007925 -0.215464 -0.858611 28 6 0 6.324077 -0.208080 0.682061 29 6 0 5.210725 0.143294 -1.437228 30 6 0 6.377864 0.149762 -0.668841 31 6 0 7.623594 0.518332 -1.260298 32 1 0 -1.528124 -1.995594 1.020880 33 1 0 -0.314383 1.100776 1.115761 34 1 0 -1.681941 0.381182 1.986597 35 1 0 -0.089570 -2.061815 -1.669581 36 1 0 -1.750884 -2.614203 -1.399430 37 1 0 -0.400407 -3.461573 -0.634108 38 1 0 -1.004130 1.236113 -1.314566 39 1 0 -2.679875 0.031750 -2.543818 40 1 0 -5.973355 -1.216756 0.917399 41 1 0 -5.075838 -0.292637 -3.168444 42 1 0 -3.625292 1.984716 2.334755 43 1 0 3.061753 -1.176706 3.230776 44 1 0 -3.056497 4.353966 -1.028600 45 1 0 5.093239 -0.849774 2.293116 46 1 0 3.098786 -0.222793 -1.441262 47 1 0 7.227965 -0.206475 1.273749 48 1 0 5.254335 0.419934 -2.480729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945823 3.359001 6.046697 2.975090 0.000000 6 N 2.557870 5.327360 8.662339 3.073589 4.833568 7 N 5.861034 4.480908 6.296030 2.843594 1.349866 8 N 7.011085 4.494417 5.887330 4.798608 2.184217 9 N 9.332587 12.795128 15.667414 9.445976 11.151708 10 C 3.792997 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549697 2.879239 6.364107 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410544 2.824994 14 C 3.953190 4.167450 6.369392 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279618 17 C 6.194918 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237579 9.914636 4.311615 5.638743 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787856 3.381569 5.783218 4.211279 1.340071 22 C 1.711849 5.982554 10.096133 5.037030 5.778075 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607274 11.057440 5.101443 6.625319 25 C 6.977959 4.984498 6.169847 4.057933 2.082963 26 C 4.699758 8.691284 12.360060 6.455468 7.725948 27 C 4.959936 8.027153 10.980390 4.830910 6.755573 28 C 6.070184 9.959410 13.450744 7.374953 8.764900 29 C 6.275320 9.383552 12.189739 5.998229 7.919768 30 C 6.752023 10.275511 13.378081 7.182901 8.855973 31 C 8.175698 11.662265 14.629005 8.408540 10.105383 32 H 2.792024 2.403777 6.047035 3.294182 4.037722 33 H 3.250926 3.868823 7.398659 2.520907 2.072708 34 H 3.180735 2.292147 6.432467 3.337899 2.055079 35 H 4.378749 4.994742 6.932775 2.495476 5.172112 36 H 4.823060 3.999354 5.441049 3.070641 5.113313 37 H 3.908737 4.695665 7.048287 3.821493 5.900650 38 H 5.136580 4.527645 6.317995 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325220 3.903609 40 H 6.927742 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749076 5.422148 42 H 5.646003 2.965584 5.842212 4.860511 2.124512 43 H 2.444682 6.784656 11.051937 6.066719 6.573451 44 H 7.932858 5.979214 6.582485 4.657577 3.120407 45 H 4.431690 8.663914 12.603857 6.943632 7.931485 46 H 4.881839 7.407803 10.055035 3.920882 6.127533 47 H 6.771005 10.814734 14.443661 8.405949 9.653424 48 H 7.094600 9.859498 12.301043 6.166437 8.256702 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004657 2.252489 0.000000 9 N 7.585280 10.849544 12.931954 0.000000 10 C 3.196130 2.957058 4.400720 10.313250 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552296 2.418760 3.593668 10.376157 1.543390 13 C 4.629816 3.287477 4.147085 11.734622 1.526369 14 C 2.979508 5.374465 6.881616 10.003660 2.537978 15 C 1.293751 4.920793 6.448201 8.841262 2.524754 16 C 5.497829 4.074241 4.237534 12.850923 2.558710 17 C 5.430627 3.615932 4.528899 12.091673 2.539367 18 C 1.375108 6.043206 7.790770 6.845653 4.381684 19 C 6.820590 4.963911 4.700953 14.136324 3.846561 20 C 6.765710 4.583529 4.966760 13.437994 3.828483 21 C 6.058538 2.197211 1.319333 12.410371 3.519471 22 C 2.308199 6.444265 7.888270 7.757176 4.737672 23 C 7.342039 5.152945 5.027516 14.378007 4.311168 24 C 2.445797 6.799591 8.708875 5.379374 5.489849 25 C 6.488030 1.320565 1.351530 11.993210 4.057532 26 C 3.731521 7.950542 9.767521 4.820271 6.767904 27 C 2.814649 6.664925 8.758809 4.822746 5.556612 28 C 4.861066 8.834300 10.739956 3.501492 7.865024 29 C 4.195753 7.693133 9.828259 3.503690 6.846302 30 C 5.051555 8.723334 10.772334 2.586546 7.903949 31 C 6.444538 9.869351 11.943004 1.159134 9.221513 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983586 2.711940 4.198173 9.398783 2.148315 34 H 3.948000 3.294560 3.911826 10.978547 2.193775 35 H 2.718303 5.308205 7.079380 9.188235 2.805301 36 H 4.009939 5.448551 6.768674 10.944000 2.747712 37 H 3.225481 6.382627 7.832363 10.058925 3.485065 38 H 3.771867 2.024620 4.126167 9.658195 1.926766 39 H 5.186274 3.568070 4.906333 11.371184 2.703085 40 H 7.562351 5.763742 5.177802 14.987349 4.705402 41 H 7.497675 5.195361 5.611252 13.830289 4.698548 42 H 6.360670 3.221403 2.146713 12.972843 3.912058 43 H 3.347149 7.273255 8.611671 7.729907 5.745991 44 H 7.220649 2.096426 2.142850 12.235947 4.891906 45 H 4.092254 8.317188 9.970093 5.620737 7.052056 46 H 2.429821 5.952211 8.106607 5.641595 4.783906 47 H 5.825497 9.764323 11.602609 3.480167 8.838629 48 H 4.822834 7.866951 10.067246 3.484238 7.180183 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858310 4.479688 17 C 3.531868 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869312 5.811212 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792490 2.524273 3.430220 5.995456 5.367905 22 C 3.902427 4.461881 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508047 6.981461 5.285543 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151606 26 C 6.145261 6.625464 8.270998 6.570160 4.715963 27 C 5.181856 5.786553 6.988438 5.293001 4.101436 28 C 7.329151 7.760183 9.367132 7.627591 5.958359 29 C 6.539214 7.055022 8.251932 6.554673 5.483143 30 C 7.503372 7.952806 9.363888 7.625711 6.284007 31 C 8.874732 9.279144 10.659610 8.923506 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157845 2.616018 34 H 2.714708 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731811 39 H 3.705780 3.898970 2.123131 3.542349 4.879642 40 H 5.157657 5.039497 3.415598 5.665200 6.461242 41 H 5.579979 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750657 6.231085 5.504983 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007646 45 H 6.334621 6.780220 8.538495 6.894185 4.845172 46 H 4.521985 5.207521 6.144319 4.512500 3.688532 47 H 8.268992 8.651638 10.348436 8.608256 6.854203 48 H 6.997463 7.504619 8.500744 6.866489 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188882 6.810070 4.132191 4.811317 22 C 6.622010 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707100 1.466545 9.218335 9.076055 25 C 4.522070 4.152409 7.324299 5.119990 4.785254 26 C 9.082691 9.060444 2.503789 10.443884 10.427438 27 C 8.062440 7.476688 2.472041 9.353530 8.844231 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376121 8.636389 3.748345 10.648621 9.991170 30 C 10.406901 9.859903 4.259135 11.720178 11.229660 31 C 11.747962 11.072213 5.686526 13.045306 12.430075 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116627 4.454892 3.600489 5.440115 5.705876 34 H 2.947706 4.203571 4.619999 4.235615 5.206032 35 H 4.577522 3.790578 4.033221 5.596528 4.954526 36 H 3.410563 2.925401 5.315526 4.185845 3.783054 37 H 4.577641 4.560711 4.306409 5.530254 5.511776 38 H 3.955554 2.861755 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337457 4.694725 7.037919 4.003435 5.209361 43 H 7.533537 8.247663 2.209210 8.877614 9.507127 44 H 5.391179 4.668304 8.064580 5.860715 5.183906 45 H 9.207923 9.454705 2.733980 10.574560 10.798422 46 H 7.297921 6.518259 2.654315 8.542087 7.872328 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711850 8.716079 4.613208 10.926804 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763978 8.793901 0.000000 24 C 7.855562 2.533940 9.729633 0.000000 25 C 2.084465 7.646399 5.213779 8.082012 0.000000 26 C 8.894183 3.025432 11.029767 1.398348 9.194420 27 C 8.061310 3.762843 9.671649 1.398261 7.945343 28 C 9.963826 4.404580 12.121821 2.416876 10.058860 29 C 9.225565 4.943088 10.895416 2.416971 8.927057 30 C 10.118798 5.206623 12.066168 2.792830 9.941434 31 C 11.367642 6.610790 13.329288 4.220242 11.045779 32 H 4.770653 4.224788 4.817995 5.677295 5.910542 33 H 3.242814 3.771059 6.090846 4.616632 3.878311 34 H 2.644687 4.384653 5.191432 5.897535 4.125513 35 H 6.310060 4.835075 5.723787 4.810862 6.487526 36 H 5.977613 5.788435 4.313069 6.336926 6.423139 37 H 6.866267 4.695708 5.916853 5.335828 7.509461 38 H 3.744258 5.583461 5.056316 5.568232 3.225021 39 H 4.677012 7.180480 3.364923 7.309980 4.235180 40 H 4.579955 8.490242 2.155678 9.945887 5.813355 41 H 5.646070 9.351301 2.135780 9.736808 5.299500 42 H 1.077184 6.804308 4.890069 8.198327 3.140979 43 H 7.494796 1.076210 9.760310 2.939979 8.429556 44 H 3.124942 8.495849 5.741654 8.693350 1.076915 45 H 9.011457 2.729677 11.279777 2.155525 9.531993 46 H 7.459885 4.019054 8.763174 2.137852 7.239031 47 H 10.810590 5.065863 13.112111 3.397103 10.963993 48 H 9.577589 5.880651 11.040682 3.397269 9.060434 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683069 4.930819 6.780144 6.161278 6.991095 34 H 6.904068 6.389504 8.132981 7.699871 8.489132 35 H 6.154071 4.566853 7.078236 5.745400 6.907985 36 H 7.641030 6.261814 8.679115 7.487938 8.616833 37 H 6.509845 5.479143 7.585262 6.717504 7.680358 38 H 6.877192 5.237907 7.731419 6.311397 7.489390 39 H 8.691697 6.901283 9.567391 7.968598 9.250519 40 H 11.114509 10.187381 12.340975 11.509894 12.527416 41 H 11.112881 9.373155 12.032939 10.440332 11.731625 42 H 9.171236 8.561798 10.321323 9.782326 10.604329 43 H 2.918822 4.306079 4.251699 5.305728 5.288017 44 H 9.808538 8.415144 10.570421 9.286749 10.334986 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306405 3.327113 0.000000 34 H 9.856678 2.570084 1.773805 0.000000 35 H 8.143560 3.051623 4.220267 4.676699 0.000000 36 H 9.884987 2.508026 4.710710 4.521311 1.771463 37 H 8.978660 2.481899 4.887174 4.824643 1.768657 38 H 8.657700 4.021543 2.529933 3.476782 3.440753 39 H 10.394501 4.259545 4.486746 4.652164 3.443397 40 H 13.879118 4.514131 6.118355 4.702427 6.482709 41 H 12.867566 5.747762 6.554958 6.208624 5.499040 42 H 11.900089 4.686924 3.637227 2.543453 6.701526 43 H 6.622182 5.159573 4.588955 5.145642 5.893027 44 H 11.350335 6.844940 4.764527 5.173377 7.097588 45 H 4.571779 6.839147 5.867980 6.892915 6.635777 46 H 4.588670 5.532925 4.465415 5.913574 3.687784 47 H 2.665194 8.940580 7.656427 8.957674 8.102580 48 H 2.666931 8.006109 6.664001 8.250481 5.947635 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028814 4.587621 2.402014 0.000000 40 H 5.014959 6.205169 5.974231 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213502 6.991144 4.555046 5.339323 4.215652 43 H 6.831302 5.669612 6.558448 8.232411 9.326655 44 H 7.099121 8.263963 3.743661 4.595572 6.582395 45 H 7.974342 6.750576 7.385406 9.197517 11.157812 46 H 5.407393 4.835860 4.356419 5.888408 9.426293 47 H 9.672785 8.510443 8.749162 10.620540 13.244716 48 H 7.710272 7.102972 6.418292 7.943951 11.844284 41 42 43 44 45 41 H 0.000000 42 H 6.129896 0.000000 43 H 10.389995 7.450773 0.000000 44 H 5.499781 4.153195 9.282436 0.000000 45 H 11.556348 9.167817 2.261200 10.224036 0.000000 46 H 8.355389 8.021511 4.768570 7.681441 4.279781 47 H 13.081440 11.122960 4.704107 11.483405 2.451530 48 H 10.377533 10.221801 6.322814 9.308879 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690867103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292537750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000003464 -0.000002028 2 9 0.000000167 -0.000003789 -0.000001456 3 9 0.000000386 -0.000000419 -0.000001671 4 8 -0.000000072 0.000001470 0.000000518 5 7 -0.000000771 -0.000001961 0.000002831 6 7 0.000000371 0.000000242 -0.000001237 7 7 -0.000001026 -0.000000299 0.000004007 8 7 -0.000001386 -0.000002452 0.000004798 9 7 -0.000000227 0.000005660 0.000001900 10 6 0.000000043 -0.000000361 -0.000000250 11 6 0.000000483 -0.000000709 -0.000002109 12 6 -0.000000429 -0.000001922 0.000001211 13 6 0.000000088 -0.000000430 -0.000000549 14 6 0.000000924 0.000001040 -0.000003435 15 6 0.000000411 -0.000001094 -0.000001820 16 6 0.000000201 -0.000002095 -0.000001179 17 6 0.000000188 0.000001318 -0.000000394 18 6 0.000000213 -0.000000573 -0.000000994 19 6 0.000000353 -0.000002136 -0.000001544 20 6 0.000000235 0.000001334 -0.000000780 21 6 -0.000000955 -0.000003298 0.000003387 22 6 0.000000241 -0.000002545 -0.000001436 23 6 0.000000333 -0.000000409 -0.000001251 24 6 0.000000089 0.000000736 -0.000000427 25 6 -0.000001376 -0.000000656 0.000005105 26 6 0.000000132 0.000000086 -0.000000325 27 6 0.000000132 0.000002720 0.000000079 28 6 0.000000025 0.000001363 0.000000185 29 6 0.000000050 0.000003965 0.000000753 30 6 -0.000000065 0.000003284 0.000000808 31 6 -0.000000222 0.000004561 0.000001422 32 1 0.000000633 -0.000002014 -0.000002802 33 1 -0.000000516 -0.000001718 0.000001710 34 1 -0.000000316 -0.000003465 0.000000595 35 1 0.000000838 0.000002361 -0.000002811 36 1 0.000001010 0.000001358 -0.000003697 37 1 0.000001269 0.000000757 -0.000004819 38 1 -0.000000396 0.000001492 0.000001861 39 1 0.000000127 0.000002655 0.000000010 40 1 0.000000351 -0.000003498 -0.000001985 41 1 0.000000270 0.000002668 -0.000000615 42 1 -0.000000938 -0.000004668 0.000002775 43 1 0.000000176 -0.000003499 -0.000001325 44 1 -0.000001567 0.000000342 0.000006184 45 1 0.000000119 -0.000001426 -0.000000698 46 1 0.000000139 0.000003197 0.000000045 47 1 -0.000000071 0.000000818 0.000000332 48 1 -0.000000039 0.000005471 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001974 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 0.000000020 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= -2.96D-11 DEPred=-2.52D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 1 Eigenvalues --- 0.00161 0.00259 0.00333 0.00379 0.00600 Eigenvalues --- 0.00835 0.00964 0.01142 0.01531 0.01591 Eigenvalues --- 0.01798 0.01862 0.01932 0.02109 0.02121 Eigenvalues --- 0.02180 0.02187 0.02207 0.02224 0.02227 Eigenvalues --- 0.02241 0.02247 0.02255 0.02284 0.02292 Eigenvalues --- 0.02307 0.02318 0.02324 0.02334 0.02428 Eigenvalues --- 0.02529 0.02669 0.02978 0.03149 0.04101 Eigenvalues --- 0.04943 0.05160 0.05583 0.05656 0.05683 Eigenvalues --- 0.05766 0.05966 0.06204 0.06382 0.06882 Eigenvalues --- 0.07940 0.08419 0.08618 0.09384 0.12936 Eigenvalues --- 0.14919 0.15461 0.15606 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16014 Eigenvalues --- 0.16038 0.16148 0.16238 0.17016 0.17374 Eigenvalues --- 0.18066 0.19518 0.20835 0.22042 0.22212 Eigenvalues --- 0.22442 0.23005 0.23251 0.24049 0.24220 Eigenvalues --- 0.24607 0.24912 0.24935 0.25041 0.25237 Eigenvalues --- 0.25250 0.25752 0.25956 0.26185 0.27849 Eigenvalues --- 0.28641 0.28824 0.29836 0.31108 0.32443 Eigenvalues --- 0.33423 0.33678 0.34388 0.34856 0.34978 Eigenvalues --- 0.35033 0.35174 0.35316 0.35393 0.35897 Eigenvalues --- 0.35927 0.35955 0.36002 0.36050 0.36146 Eigenvalues --- 0.36177 0.36241 0.36528 0.36620 0.36700 Eigenvalues --- 0.37406 0.41340 0.42357 0.42930 0.43714 Eigenvalues --- 0.44057 0.44249 0.45158 0.46236 0.47113 Eigenvalues --- 0.47214 0.47511 0.47987 0.48222 0.48449 Eigenvalues --- 0.49242 0.49591 0.50252 0.51543 0.53323 Eigenvalues --- 0.53957 0.54344 0.55710 0.57538 0.61977 Eigenvalues --- 0.65608 0.66177 1.29079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.13692439D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61359563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 -0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 -0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 0.00000 0.00000 0.00001 0.00001 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01601 D11 1.05723 -0.00000 0.00000 -0.00001 -0.00001 1.05722 D12 3.12678 -0.00000 0.00000 -0.00001 -0.00001 3.12677 D13 1.96304 -0.00000 0.00000 -0.00001 -0.00001 1.96303 D14 -2.24692 -0.00000 0.00000 -0.00001 -0.00001 -2.24693 D15 -0.17737 -0.00000 0.00000 -0.00001 -0.00001 -0.17738 D16 -0.02223 0.00000 0.00000 -0.00000 -0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00000 0.00000 -3.01437 D19 0.13161 0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 -0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D30 -0.90735 0.00000 0.00000 0.00000 0.00000 -0.90735 D31 1.24258 -0.00000 0.00000 0.00000 0.00000 1.24259 D32 -2.99008 0.00000 0.00000 0.00000 0.00000 -2.99008 D33 -2.96869 -0.00000 0.00000 0.00000 0.00000 -2.96869 D34 -0.81876 -0.00000 0.00000 0.00000 0.00000 -0.81876 D35 1.23176 -0.00000 0.00000 0.00000 0.00000 1.23177 D36 1.18740 0.00000 0.00000 0.00000 0.00000 1.18740 D37 -2.94586 -0.00000 0.00000 0.00000 0.00000 -2.94585 D38 -0.89533 0.00000 0.00000 0.00000 0.00000 -0.89533 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89685 -0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 -0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25176 -0.00000 0.00000 0.00000 0.00000 1.25176 D44 -0.85137 -0.00000 0.00000 0.00000 0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 0.00000 0.00000 -2.91705 D47 1.26301 -0.00000 0.00000 0.00000 0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 0.00000 0.00000 -3.03352 D49 0.11021 -0.00000 0.00000 0.00000 0.00000 0.11021 D50 1.19110 0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 0.00000 0.00000 0.00000 0.00000 -1.94835 D52 -0.92965 -0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 -0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85419 0.00000 0.00000 0.00001 0.00001 1.85419 D64 -1.27730 0.00000 0.00000 0.00001 0.00001 -1.27729 D65 -2.27059 0.00000 0.00000 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-0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D87 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03548 0.00000 0.00000 0.00002 0.00002 -3.03546 D90 0.10636 0.00000 0.00000 0.00002 0.00002 0.10638 D91 0.11191 0.00000 0.00000 0.00002 0.00002 0.11193 D92 -3.02944 0.00000 0.00000 0.00002 0.00002 -3.02941 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01256 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.103762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591630 2.605006 2 9 0 -3.552941 -0.920440 1.743602 3 9 0 -6.929927 -0.948419 -1.487218 4 8 0 -0.781895 0.294393 -1.226498 5 7 0 -2.161040 1.985837 0.795414 6 7 0 1.557120 -1.052900 0.243447 7 7 0 -1.950174 2.721882 -0.316301 8 7 0 -3.767400 3.465818 0.787308 9 7 0 8.635598 0.817440 -1.739843 10 6 0 -1.499672 -0.194228 -0.122510 11 6 0 -0.867842 -1.558428 0.270558 12 6 0 -1.360711 0.809226 1.041888 13 6 0 -2.968094 -0.399483 -0.485017 14 6 0 -0.773115 -2.485101 -0.938198 15 6 0 0.485777 -1.379698 0.890917 16 6 0 -3.928623 -0.755490 0.453840 17 6 0 -3.409841 -0.237400 -1.795165 18 6 0 2.648439 -0.944558 1.073028 19 6 0 -5.262026 -0.945813 0.152890 20 6 0 -4.739061 -0.419196 -2.150571 21 6 0 -3.254280 2.433120 1.428307 22 6 0 2.387834 -1.199263 2.391999 23 6 0 -5.642918 -0.770316 -1.165490 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938408 3.596712 -0.272066 26 6 0 5.117096 -0.566057 1.250322 27 6 0 4.007914 -0.215431 -0.858600 28 6 0 6.324079 -0.208103 0.682054 29 6 0 5.210713 0.143333 -1.437217 30 6 0 6.377858 0.149773 -0.668839 31 6 0 7.623585 0.518350 -1.260296 32 1 0 -1.528126 -1.995593 1.020887 33 1 0 -0.314377 1.100775 1.115754 34 1 0 -1.681936 0.381188 1.986595 35 1 0 -0.089573 -2.061826 -1.669575 36 1 0 -1.750888 -2.614211 -1.399420 37 1 0 -0.400412 -3.461580 -0.634096 38 1 0 -1.004123 1.236105 -1.314570 39 1 0 -2.679875 0.031739 -2.543818 40 1 0 -5.973355 -1.216746 0.917407 41 1 0 -5.075840 -0.292646 -3.168440 42 1 0 -3.625296 1.984718 2.334734 43 1 0 3.061755 -1.176716 3.230778 44 1 0 -3.056479 4.353964 -1.028620 45 1 0 5.093249 -0.849831 2.293102 46 1 0 3.098771 -0.222740 -1.441244 47 1 0 7.227971 -0.206521 1.273735 48 1 0 5.254317 0.419999 -2.480712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532016 4.239812 6.277807 0.000000 5 N 4.945833 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327357 8.662338 3.073586 4.833561 7 N 5.861041 4.480912 6.296038 2.843595 1.349866 8 N 7.011097 4.494413 5.887321 4.798603 2.184217 9 N 9.332587 12.795120 15.667408 9.445967 11.151685 10 C 3.793001 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549706 2.879239 6.364107 2.397010 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824993 14 C 3.953187 4.167451 6.369392 2.794420 4.992098 15 C 1.745063 4.153219 7.799628 2.982117 4.282708 16 C 5.203668 1.353452 3.579491 3.718560 3.279618 17 C 6.194921 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311614 5.638739 19 C 6.511299 2.334947 2.339200 4.848958 4.315498 20 C 7.345609 4.101550 2.349470 4.125807 4.594476 21 C 5.787868 3.381563 5.783207 4.211274 1.340071 22 C 1.711849 5.982555 10.096134 5.037034 5.778079 23 C 7.454660 3.585158 1.338515 4.976633 4.854379 24 C 3.973770 7.607270 11.057437 5.101439 6.625310 25 C 6.977969 4.984499 6.169849 4.057930 2.082963 26 C 4.699759 8.691286 12.360060 6.455471 7.725954 27 C 4.959936 8.027143 10.980383 4.830895 6.755542 28 C 6.070185 9.959409 13.450743 7.374953 8.764900 29 C 6.275319 9.383541 12.189732 5.998214 7.919735 30 C 6.752023 10.275504 13.378076 7.182893 8.855955 31 C 8.175698 11.662257 14.628999 8.408531 10.105363 32 H 2.792024 2.403778 6.047034 3.294182 4.037723 33 H 3.250937 3.868824 7.398660 2.520906 2.072707 34 H 3.180744 2.292147 6.432468 3.337899 2.055079 35 H 4.378747 4.994742 6.932775 2.495475 5.172110 36 H 4.823057 3.999356 5.441049 3.070640 5.113313 37 H 3.908731 4.695666 7.048288 3.821493 5.900649 38 H 5.136585 4.527645 6.317998 0.971577 2.520435 39 H 6.388165 4.477818 4.487767 2.325220 3.903609 40 H 6.927743 2.574645 2.601779 5.816453 4.980478 41 H 8.293887 5.180879 2.587313 4.749075 5.422148 42 H 5.646015 2.965572 5.842192 4.860504 2.124512 43 H 2.444682 6.784657 11.051937 6.066722 6.573456 44 H 7.932867 5.979216 6.582491 4.657575 3.120407 45 H 4.431691 8.663921 12.603860 6.943641 7.931506 46 H 4.881837 7.407787 10.055025 3.920856 6.127485 47 H 6.771006 10.814736 14.443662 8.405952 9.653432 48 H 7.094599 9.859482 12.301032 6.166416 8.256656 6 7 8 9 10 6 N 0.000000 7 N 5.182992 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849513 12.931928 0.000000 10 C 3.196126 2.957060 4.400716 10.313241 0.000000 11 C 2.477243 4.453863 5.823875 10.000092 1.553948 12 C 3.552290 2.418759 3.593667 10.376141 1.543390 13 C 4.629814 3.287482 4.147078 11.734614 1.526369 14 C 2.979510 5.374467 6.881610 10.003664 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497827 4.074248 4.237527 12.850915 2.558710 17 C 5.430625 3.615939 4.528889 12.091665 2.539366 18 C 1.375108 6.043200 7.790767 6.845652 4.381682 19 C 6.820588 4.963919 4.700945 14.136317 3.846561 20 C 6.765708 4.583537 4.966749 13.437987 3.828483 21 C 6.058532 2.197211 1.319333 12.410351 3.519466 22 C 2.308199 6.444267 7.888277 7.757175 4.737674 23 C 7.342038 5.152953 5.027506 14.378000 4.311168 24 C 2.445796 6.799578 8.708866 5.379374 5.489845 25 C 6.488022 1.320565 1.351530 11.993179 4.057531 26 C 3.731520 7.950544 9.767531 4.820271 6.767905 27 C 2.814649 6.664886 8.758774 4.822745 5.556598 28 C 4.861065 8.834296 10.739959 3.501492 7.865024 29 C 4.195753 7.693092 9.828221 3.503690 6.846289 30 C 5.051554 8.723310 10.772315 2.586546 7.903942 31 C 6.444537 9.869323 11.942981 1.159134 9.221505 32 H 3.318408 4.921460 5.907277 10.901196 2.133795 33 H 2.983579 2.711936 4.198175 9.398765 2.148315 34 H 3.947995 3.294560 3.911827 10.978532 2.193775 35 H 2.718305 5.308205 7.079374 9.188239 2.805300 36 H 4.009941 5.448555 6.768668 10.944004 2.747713 37 H 3.225485 6.382629 7.832359 10.058935 3.485065 38 H 3.771860 2.024620 4.126162 9.658176 1.926766 39 H 5.186272 3.568075 4.906324 11.371176 2.703085 40 H 7.562349 5.763750 5.177796 14.987341 4.705402 41 H 7.497674 5.195369 5.611240 13.830282 4.698548 42 H 6.360664 3.221402 2.146714 12.972827 3.912050 43 H 3.347149 7.273257 8.611680 7.729907 5.745994 44 H 7.220640 2.096426 2.142850 12.235911 4.891905 45 H 4.092252 8.317206 9.970123 5.620737 7.052064 46 H 2.429822 5.952154 8.106554 5.641595 4.783885 47 H 5.825496 9.764328 11.602623 3.480167 8.838632 48 H 4.822835 7.866894 10.067191 3.484238 7.180164 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858310 4.479687 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376073 5.854063 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869312 5.811211 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792487 2.524273 3.430211 5.995451 5.367904 22 C 3.902427 4.461885 6.132114 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167895 6.493155 24 C 4.915215 5.508039 6.981458 5.285545 3.572003 25 C 5.581860 3.462034 4.001975 6.490045 6.151604 26 C 6.145260 6.625469 8.270999 6.570155 4.715962 27 C 5.181856 5.786529 6.988428 5.293012 4.101436 28 C 7.329149 7.760183 9.367131 7.627588 5.958358 29 C 6.539213 7.054997 8.251921 6.554684 5.483143 30 C 7.503371 7.952793 9.363882 7.625715 6.284007 31 C 8.874731 9.279129 10.659603 8.923510 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714709 1.085759 2.893529 4.194757 3.000035 35 H 2.150168 4.148585 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687096 3.747318 3.731809 39 H 3.705780 3.898970 2.123131 3.542349 4.879642 40 H 5.157657 5.039498 3.415598 5.665200 6.461241 41 H 5.579978 5.722164 3.413909 5.319237 6.970770 42 H 4.941484 2.860346 3.750643 6.231076 5.504982 43 H 4.934606 5.319155 7.125328 5.813644 3.485945 44 H 6.436954 4.441599 4.785245 7.210738 7.007645 45 H 6.334619 6.780236 8.538501 6.894174 4.845171 46 H 4.521985 5.207483 6.144303 4.512520 3.688532 47 H 8.268991 8.651645 10.348438 8.608249 6.854202 48 H 6.997463 7.504585 8.500728 6.866505 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740131 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401699 4.188872 6.810068 4.132181 4.811305 22 C 6.622010 7.215993 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707097 1.466545 9.218332 9.076053 25 C 4.522071 4.152408 7.324294 5.119992 4.785254 26 C 9.082692 9.060445 2.503789 10.443885 10.427439 27 C 8.062430 7.476679 2.472041 9.353521 8.844223 28 C 10.269840 10.044236 3.769026 11.621620 11.421970 29 C 9.376110 8.636378 3.748344 10.648612 9.991162 30 C 10.406895 9.859897 4.259134 11.720172 11.229655 31 C 11.747955 11.072206 5.686526 13.045299 12.430069 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116628 4.454891 3.600486 5.440115 5.705876 34 H 2.947707 4.203571 4.619996 4.235616 5.206032 35 H 4.577522 3.790578 4.033221 5.596528 4.954526 36 H 3.410564 2.925401 5.315527 4.185846 3.783054 37 H 4.577642 4.560711 4.306410 5.530255 5.511776 38 H 3.955556 2.861759 4.878230 5.004392 4.169974 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337441 4.694709 7.037920 4.003416 5.209342 43 H 7.533538 8.247665 2.209210 8.877614 9.507128 44 H 5.391182 4.668306 8.064575 5.860720 5.183910 45 H 9.207929 9.454710 2.733980 10.574565 10.798426 46 H 7.297906 6.518245 2.654315 8.542074 7.872316 47 H 11.200142 11.071682 4.642962 12.561961 12.449135 48 H 9.711836 8.716065 4.613208 10.926791 10.033984 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763967 8.793901 0.000000 24 C 7.855556 2.533940 9.729630 0.000000 25 C 2.084465 7.646402 5.213781 8.082000 0.000000 26 C 8.894193 3.025434 11.029768 1.398348 9.194425 27 C 8.061280 3.762842 9.671641 1.398261 7.945304 28 C 9.963830 4.404581 12.121820 2.416876 10.058858 29 C 9.225533 4.943087 10.895407 2.416971 8.927014 30 C 10.118783 5.206623 12.066163 2.792830 9.941410 31 C 11.367624 6.610790 13.329282 4.220241 11.045751 32 H 4.770650 4.224788 4.817994 5.677295 5.910542 33 H 3.242817 3.771063 6.090846 4.616623 3.878310 34 H 2.644688 4.384655 5.191433 5.897528 4.125514 35 H 6.310054 4.835074 5.723787 4.810863 6.487522 36 H 5.977607 5.788433 4.313070 6.336928 6.423138 37 H 6.866262 4.695705 5.916854 5.335832 7.509459 38 H 3.744253 5.583461 5.056320 5.568223 3.225018 39 H 4.677002 7.180482 3.364923 7.309977 4.235178 40 H 4.579946 8.490241 2.155678 9.945883 5.813357 41 H 5.646058 9.351303 2.135780 9.736806 5.299500 42 H 1.077184 6.804318 4.890049 8.198324 3.140979 43 H 7.494806 1.076210 9.760311 2.939979 8.429561 44 H 3.124942 8.495852 5.741659 8.693336 1.076915 45 H 9.011486 2.729680 11.279781 2.155525 9.532017 46 H 7.459838 4.019052 8.763163 2.137852 7.238973 47 H 10.810605 5.065864 13.112112 3.397103 10.964002 48 H 9.577542 5.880650 11.040670 3.397268 9.060373 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485268 8.364350 33 H 5.683075 4.930788 6.780144 6.161248 6.991079 34 H 6.904072 6.389482 8.132980 7.699849 8.489120 35 H 6.154066 4.566865 7.078233 5.745411 6.907989 36 H 7.641026 6.261824 8.679112 7.487948 8.616836 37 H 6.509837 5.479163 7.585258 6.717523 7.680366 38 H 6.877193 5.237880 7.731416 6.311369 7.489374 39 H 8.691698 6.901274 9.567390 7.968588 9.250514 40 H 11.114510 10.187373 12.340973 11.509884 12.527410 41 H 11.112882 9.373148 12.032938 10.440324 11.731621 42 H 9.171250 8.561772 10.321331 9.782299 10.604318 43 H 2.918825 4.306077 4.251701 5.305726 5.288017 44 H 9.808543 8.415101 10.570417 9.286701 10.334959 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306388 3.327114 0.000000 34 H 9.856664 2.570086 1.773806 0.000000 35 H 8.143564 3.051623 4.220265 4.676699 0.000000 36 H 9.884991 2.508026 4.710710 4.521313 1.771463 37 H 8.978669 2.481899 4.887173 4.824644 1.768657 38 H 8.657682 4.021543 2.529929 3.476780 3.440752 39 H 10.394494 4.259544 4.486745 4.652164 3.443396 40 H 13.879111 4.514130 6.118355 4.702428 6.482709 41 H 12.867560 5.747761 6.554958 6.208625 5.499041 42 H 11.900076 4.686918 3.637231 2.543454 6.701518 43 H 6.622182 5.159573 4.588961 5.145645 5.893025 44 H 11.350303 6.844941 4.764525 5.173378 7.097585 45 H 4.571779 6.839145 5.868001 6.892930 6.635765 46 H 4.588670 5.532927 4.465368 5.913541 3.687806 47 H 2.665194 8.940579 7.656435 8.957679 8.102573 48 H 2.666931 8.006111 6.663961 8.250451 5.947652 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028814 4.587621 2.402018 0.000000 40 H 5.014960 6.205170 5.974233 4.938198 0.000000 41 H 4.424296 6.190692 4.727873 2.497203 4.284116 42 H 6.213491 6.991137 4.555040 5.339309 4.215634 43 H 6.831300 5.669608 6.558450 8.232414 9.326655 44 H 7.099122 8.263962 3.743659 4.595573 6.582401 45 H 7.974332 6.750557 7.385416 9.197522 11.157817 46 H 5.407410 4.835893 4.356377 5.888394 9.426280 47 H 9.672779 8.510432 8.749164 10.620541 13.244717 48 H 7.710287 7.103000 6.418254 7.943937 11.844271 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389996 7.450786 0.000000 44 H 5.499785 4.153195 9.282440 0.000000 45 H 11.556351 9.167847 2.261207 10.224059 0.000000 46 H 8.355379 8.021469 4.768567 7.681379 4.279781 47 H 13.081441 11.122979 4.704110 11.483413 2.451530 48 H 10.377522 10.221760 6.322811 9.308812 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695911428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297581975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 4.99D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000337 -0.000003409 -0.000002175 2 9 0.000000204 -0.000003808 -0.000001348 3 9 0.000000475 -0.000000412 -0.000001612 4 8 0.000000006 0.000001433 0.000000494 5 7 -0.000000667 -0.000001904 0.000002696 6 7 0.000000355 0.000000244 -0.000001267 7 7 -0.000001116 -0.000000215 0.000003837 8 7 -0.000001275 -0.000002499 0.000004741 9 7 -0.000000119 0.000005675 0.000001840 10 6 0.000000101 -0.000000399 -0.000000270 11 6 0.000000518 -0.000000624 -0.000002084 12 6 -0.000000360 -0.000002026 0.000001273 13 6 0.000000194 -0.000000355 -0.000000742 14 6 0.000000930 0.000000992 -0.000003505 15 6 0.000000311 -0.000001149 -0.000001676 16 6 0.000000127 -0.000002136 -0.000001064 17 6 0.000000107 0.000001306 -0.000000472 18 6 0.000000251 -0.000000566 -0.000000975 19 6 0.000000320 -0.000002151 -0.000001497 20 6 0.000000246 0.000001319 -0.000000684 21 6 -0.000001186 -0.000003240 0.000003575 22 6 0.000000296 -0.000002550 -0.000001401 23 6 0.000000276 -0.000000370 -0.000001553 24 6 0.000000211 0.000000744 -0.000000334 25 6 -0.000001340 -0.000000690 0.000005225 26 6 0.000000113 0.000000111 -0.000000325 27 6 0.000000107 0.000002707 0.000000013 28 6 -0.000000062 0.000001353 0.000000307 29 6 0.000000046 0.000003928 0.000000730 30 6 0.000000094 0.000003341 0.000000691 31 6 -0.000000463 0.000004497 0.000001552 32 1 0.000000637 -0.000002028 -0.000002807 33 1 -0.000000507 -0.000001710 0.000001738 34 1 -0.000000352 -0.000003494 0.000000587 35 1 0.000000825 0.000002347 -0.000002797 36 1 0.000001018 0.000001361 -0.000003688 37 1 0.000001257 0.000000773 -0.000004815 38 1 -0.000000464 0.000001522 0.000001867 39 1 0.000000096 0.000002656 0.000000070 40 1 0.000000319 -0.000003514 -0.000001962 41 1 0.000000283 0.000002668 -0.000000570 42 1 -0.000000937 -0.000004634 0.000002816 43 1 0.000000183 -0.000003494 -0.000001331 44 1 -0.000001544 0.000000316 0.000006179 45 1 0.000000114 -0.000001372 -0.000000740 46 1 0.000000152 0.000003166 0.000000034 47 1 -0.000000073 0.000000850 0.000000347 48 1 -0.000000044 0.000005436 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001973 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 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= 3.18D-11 DEPred=-3.10D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 -1 Eigenvalues --- 0.00138 0.00277 0.00328 0.00358 0.00608 Eigenvalues --- 0.00838 0.00961 0.01136 0.01529 0.01593 Eigenvalues --- 0.01789 0.01860 0.01933 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02207 0.02222 0.02227 Eigenvalues --- 0.02241 0.02248 0.02255 0.02283 0.02291 Eigenvalues --- 0.02312 0.02317 0.02325 0.02334 0.02428 Eigenvalues --- 0.02529 0.02669 0.02978 0.03161 0.04099 Eigenvalues --- 0.04939 0.05158 0.05579 0.05668 0.05685 Eigenvalues --- 0.05769 0.05959 0.06221 0.06387 0.06862 Eigenvalues --- 0.07928 0.08433 0.08611 0.09386 0.12932 Eigenvalues --- 0.14967 0.15467 0.15605 0.15993 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16014 Eigenvalues --- 0.16037 0.16144 0.16186 0.16987 0.17413 Eigenvalues --- 0.18129 0.19540 0.20761 0.22062 0.22288 Eigenvalues --- 0.22568 0.23041 0.23291 0.24074 0.24199 Eigenvalues --- 0.24626 0.24918 0.24940 0.25074 0.25235 Eigenvalues --- 0.25264 0.25725 0.25967 0.26252 0.27876 Eigenvalues --- 0.28660 0.28959 0.29856 0.31250 0.32485 Eigenvalues --- 0.33502 0.33628 0.34380 0.34911 0.34977 Eigenvalues --- 0.35033 0.35226 0.35323 0.35393 0.35890 Eigenvalues --- 0.35924 0.35950 0.36001 0.36052 0.36146 Eigenvalues --- 0.36191 0.36222 0.36534 0.36620 0.36692 Eigenvalues --- 0.37376 0.41487 0.42379 0.42932 0.43702 Eigenvalues --- 0.44091 0.44320 0.45121 0.46230 0.47123 Eigenvalues --- 0.47184 0.47530 0.47994 0.48237 0.48444 Eigenvalues --- 0.49182 0.49609 0.50335 0.51532 0.53292 Eigenvalues --- 0.53950 0.54112 0.55765 0.57480 0.61961 Eigenvalues --- 0.65522 0.66086 1.28991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.28693283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18719 0.81281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R23 2.05179 0.00000 -0.00000 0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 0.00000 2.62584 R25 2.63066 0.00000 -0.00000 0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 -0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 -0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 -0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 -0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 -0.00000 0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 0.00000 1.89595 A36 1.98655 -0.00000 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1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 -0.00000 0.00000 -0.00000 1.92459 A58 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 0.00000 2.24988 A60 2.06792 -0.00000 -0.00000 -0.00000 -0.00000 2.06792 A61 2.08431 0.00000 0.00000 -0.00000 0.00000 2.08431 A62 2.13096 0.00000 -0.00000 0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 -0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 0.00000 -0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 -0.00000 0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 0.00000 2.10754 A73 2.07134 0.00000 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-3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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=-1.753400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591621 2.605004 2 9 0 -3.552942 -0.920449 1.743598 3 9 0 -6.929926 -0.948421 -1.487225 4 8 0 -0.781896 0.294401 -1.226495 5 7 0 -2.161047 1.985836 0.795422 6 7 0 1.557122 -1.052899 0.243444 7 7 0 -1.950184 2.721882 -0.316293 8 7 0 -3.767405 3.465818 0.787325 9 7 0 8.635606 0.817421 -1.739845 10 6 0 -1.499673 -0.194226 -0.122510 11 6 0 -0.867841 -1.558425 0.270554 12 6 0 -1.360716 0.809225 1.041892 13 6 0 -2.968094 -0.399481 -0.485018 14 6 0 -0.773112 -2.485095 -0.938204 15 6 0 0.485778 -1.379695 0.890914 16 6 0 -3.928624 -0.755494 0.453837 17 6 0 -3.409841 -0.237394 -1.795166 18 6 0 2.648440 -0.944554 1.073026 19 6 0 -5.262026 -0.945819 0.152885 20 6 0 -4.739061 -0.419192 -2.150574 21 6 0 -3.254284 2.433118 1.428321 22 6 0 2.387833 -1.199255 2.391997 23 6 0 -5.642918 -0.770316 -1.165495 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938418 3.596714 -0.272052 26 6 0 5.117093 -0.566034 1.250327 27 6 0 4.007922 -0.215458 -0.858609 28 6 0 6.324078 -0.208084 0.682059 29 6 0 5.210722 0.143301 -1.437227 30 6 0 6.377863 0.149764 -0.668841 31 6 0 7.623591 0.518336 -1.260298 32 1 0 -1.528124 -1.995594 1.020882 33 1 0 -0.314382 1.100776 1.115761 34 1 0 -1.681942 0.381183 1.986597 35 1 0 -0.089571 -2.061817 -1.669580 36 1 0 -1.750885 -2.614205 -1.399427 37 1 0 -0.400408 -3.461574 -0.634105 38 1 0 -1.004129 1.236112 -1.314566 39 1 0 -2.679875 0.031749 -2.543817 40 1 0 -5.973355 -1.216756 0.917400 41 1 0 -5.075838 -0.292638 -3.168443 42 1 0 -3.625296 1.984716 2.334749 43 1 0 3.061754 -1.176708 3.230777 44 1 0 -3.056491 4.353967 -1.028604 45 1 0 5.093241 -0.849785 2.293113 46 1 0 3.098783 -0.222783 -1.441258 47 1 0 7.227966 -0.206484 1.273745 48 1 0 5.254331 0.419946 -2.480726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945826 3.359003 6.046697 2.975089 0.000000 6 N 2.557870 5.327360 8.662339 3.073588 4.833567 7 N 5.861035 4.480911 6.296034 2.843594 1.349866 8 N 7.011088 4.494418 5.887327 4.798606 2.184217 9 N 9.332587 12.795127 15.667412 9.445974 11.151703 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549699 2.879239 6.364107 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824994 14 C 3.953190 4.167450 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279619 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237579 9.914636 4.311614 5.638742 19 C 6.511298 2.334947 2.339200 4.848958 4.315498 20 C 7.345608 4.101550 2.349470 4.125808 4.594476 21 C 5.787859 3.381569 5.783214 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037031 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607274 11.057439 5.101442 6.625318 25 C 6.977961 4.984500 6.169849 4.057932 2.082963 26 C 4.699758 8.691285 12.360060 6.455468 7.725950 27 C 4.959936 8.027152 10.980388 4.830906 6.755567 28 C 6.070184 9.959410 13.450744 7.374953 8.764900 29 C 6.275319 9.383551 12.189738 5.998226 7.919762 30 C 6.752023 10.275510 13.378079 7.182899 8.855970 31 C 8.175698 11.662264 14.629004 8.408538 10.105379 32 H 2.792024 2.403777 6.047035 3.294182 4.037722 33 H 3.250927 3.868823 7.398659 2.520907 2.072708 34 H 3.180738 2.292146 6.432466 3.337899 2.055079 35 H 4.378749 4.994741 6.932774 2.495476 5.172111 36 H 4.823059 3.999353 5.441048 3.070641 5.113313 37 H 3.908736 4.695664 7.048287 3.821493 5.900650 38 H 5.136581 4.527645 6.317996 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903608 40 H 6.927742 2.574646 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749076 5.422147 42 H 5.646007 2.965582 5.842205 4.860509 2.124512 43 H 2.444682 6.784657 11.051937 6.066719 6.573453 44 H 7.932859 5.979217 6.582488 4.657576 3.120407 45 H 4.431690 8.663916 12.603858 6.943633 7.931489 46 H 4.881839 7.407800 10.055032 3.920877 6.127524 47 H 6.771005 10.814735 14.443661 8.405949 9.653426 48 H 7.094600 9.859495 12.301041 6.166433 8.256694 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585280 10.849536 12.931949 0.000000 10 C 3.196129 2.957059 4.400719 10.313249 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552295 2.418759 3.593668 10.376155 1.543390 13 C 4.629816 3.287479 4.147083 11.734620 1.526369 14 C 2.979508 5.374466 6.881614 10.003660 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074245 4.237533 12.850921 2.558710 17 C 5.430626 3.615934 4.528895 12.091671 2.539367 18 C 1.375108 6.043204 7.790770 6.845652 4.381683 19 C 6.820590 4.963915 4.700951 14.136322 3.846561 20 C 6.765709 4.583532 4.966756 13.437992 3.828483 21 C 6.058537 2.197211 1.319333 12.410368 3.519470 22 C 2.308199 6.444265 7.888273 7.757175 4.737672 23 C 7.342039 5.152948 5.027513 14.378005 4.311168 24 C 2.445796 6.799587 8.708873 5.379374 5.489848 25 C 6.488028 1.320565 1.351530 11.993203 4.057532 26 C 3.731521 7.950541 9.767524 4.820270 6.767904 27 C 2.814649 6.664916 8.758802 4.822745 5.556609 28 C 4.861066 8.834298 10.739957 3.501492 7.865024 29 C 4.195753 7.693124 9.828252 3.503690 6.846299 30 C 5.051554 8.723328 10.772331 2.586546 7.903947 31 C 6.444538 9.869344 11.942999 1.159134 9.221511 32 H 3.318407 4.921458 5.907279 10.901196 2.133795 33 H 2.983585 2.711939 4.198174 9.398781 2.148315 34 H 3.948000 3.294560 3.911826 10.978546 2.193775 35 H 2.718303 5.308205 7.079378 9.188235 2.805300 36 H 4.009939 5.448552 6.768672 10.944000 2.747712 37 H 3.225482 6.382628 7.832362 10.058927 3.485065 38 H 3.771865 2.024620 4.126165 9.658191 1.926766 39 H 5.186273 3.568071 4.906329 11.371181 2.703085 40 H 7.562351 5.763746 5.177802 14.987347 4.705402 41 H 7.497675 5.195364 5.611247 13.830287 4.698548 42 H 6.360669 3.221403 2.146713 12.972841 3.912055 43 H 3.347149 7.273255 8.611674 7.729907 5.745992 44 H 7.220646 2.096426 2.142850 12.235937 4.891906 45 H 4.092254 8.317190 9.970100 5.620736 7.052058 46 H 2.429821 5.952199 8.106597 5.641594 4.783902 47 H 5.825497 9.764323 11.602612 3.480167 8.838630 48 H 4.822834 7.866939 10.067236 3.484238 7.180179 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858309 4.479688 17 C 3.531868 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376077 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869311 5.811211 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792489 2.524273 3.430217 5.995455 5.367905 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508046 6.981461 5.285543 3.572003 25 C 5.581860 3.462035 4.001976 6.490046 6.151605 26 C 6.145261 6.625466 8.270999 6.570159 4.715963 27 C 5.181856 5.786550 6.988436 5.293003 4.101436 28 C 7.329150 7.760184 9.367132 7.627590 5.958359 29 C 6.539214 7.055018 8.251930 6.554675 5.483143 30 C 7.503372 7.952804 9.363887 7.625712 6.284007 31 C 8.874732 9.279142 10.659608 8.923507 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714708 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705781 3.898969 2.123131 3.542350 4.879642 40 H 5.157657 5.039497 3.415598 5.665199 6.461242 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750653 6.231082 5.504984 43 H 4.934606 5.319153 7.125327 5.813646 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334620 6.780224 8.538496 6.894183 4.845172 46 H 4.521985 5.207515 6.144316 4.512504 3.688532 47 H 8.268992 8.651640 10.348437 8.608254 6.854202 48 H 6.997463 7.504614 8.500741 6.866492 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188878 6.810070 4.132188 4.811312 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076055 25 C 4.522072 4.152408 7.324298 5.119993 4.785254 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062439 7.476686 2.472041 9.353528 8.844229 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376119 8.636386 3.748345 10.648619 9.991168 30 C 10.406900 9.859901 4.259134 11.720177 11.229659 31 C 11.747960 11.072211 5.686526 13.045304 12.430073 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116627 4.454892 3.600489 5.440115 5.705877 34 H 2.947705 4.203570 4.620000 4.235615 5.206031 35 H 4.577521 3.790579 4.033221 5.596527 4.954526 36 H 3.410562 2.925402 5.315527 4.185844 3.783054 37 H 4.577640 4.560711 4.306409 5.530253 5.511776 38 H 3.955555 2.861756 4.878233 5.004390 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337453 4.694719 7.037921 4.003429 5.209354 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391182 4.668305 8.064578 5.860719 5.183908 45 H 9.207925 9.454706 2.733980 10.574562 10.798423 46 H 7.297919 6.518256 2.654315 8.542084 7.872325 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711847 8.716076 4.613208 10.926801 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763974 8.793901 0.000000 24 C 7.855562 2.533940 9.729632 0.000000 25 C 2.084465 7.646399 5.213781 8.082009 0.000000 26 C 8.894186 3.025432 11.029767 1.398348 9.194420 27 C 8.061305 3.762843 9.671647 1.398261 7.945335 28 C 9.963828 4.404581 12.121821 2.416876 10.058859 29 C 9.225560 4.943088 10.895414 2.416971 8.927047 30 C 10.118796 5.206623 12.066167 2.792830 9.941428 31 C 11.367640 6.610790 13.329287 4.220241 11.045772 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242815 3.771059 6.090846 4.616631 3.878311 34 H 2.644687 4.384655 5.191432 5.897535 4.125514 35 H 6.310058 4.835075 5.723787 4.810862 6.487525 36 H 5.977611 5.788434 4.313069 6.336926 6.423139 37 H 6.866265 4.695708 5.916853 5.335829 7.509461 38 H 3.744256 5.583460 5.056317 5.568230 3.225020 39 H 4.677008 7.180481 3.364923 7.309979 4.235178 40 H 4.579953 8.490242 2.155678 9.945886 5.813358 41 H 5.646065 9.351302 2.135780 9.736808 5.299500 42 H 1.077184 6.804313 4.890062 8.198329 3.140979 43 H 7.494800 1.076210 9.760311 2.939979 8.429556 44 H 3.124942 8.495849 5.741657 8.693346 1.076915 45 H 9.011464 2.729678 11.279778 2.155525 9.531997 46 H 7.459876 4.019054 8.763172 2.137852 7.239019 47 H 10.810595 5.065863 13.112111 3.397103 10.963994 48 H 9.577580 5.880651 11.040679 3.397268 9.060421 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683071 4.930814 6.780145 6.161273 6.991093 34 H 6.904071 6.389501 8.132982 7.699868 8.489132 35 H 6.154070 4.566855 7.078236 5.745402 6.907986 36 H 7.641029 6.261816 8.679114 7.487940 8.616834 37 H 6.509843 5.479147 7.585261 6.717508 7.680360 38 H 6.877191 5.237901 7.731418 6.311391 7.489387 39 H 8.691697 6.901281 9.567391 7.968596 9.250518 40 H 11.114510 10.187380 12.340975 11.509892 12.527415 41 H 11.112881 9.373153 12.032938 10.440330 11.731624 42 H 9.171241 8.561794 10.321327 9.782322 10.604329 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808538 8.415134 10.570418 9.286738 10.334979 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306403 3.327112 0.000000 34 H 9.856677 2.570084 1.773806 0.000000 35 H 8.143560 3.051623 4.220267 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521311 1.771463 37 H 8.978662 2.481899 4.887174 4.824643 1.768657 38 H 8.657696 4.021543 2.529932 3.476781 3.440753 39 H 10.394499 4.259546 4.486746 4.652163 3.443397 40 H 13.879116 4.514130 6.118355 4.702426 6.482708 41 H 12.867564 5.747763 6.554958 6.208623 5.499041 42 H 11.900088 4.686922 3.637228 2.543453 6.701524 43 H 6.622182 5.159573 4.588956 5.145645 5.893026 44 H 11.350326 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839147 5.867984 6.892920 6.635774 46 H 4.588670 5.532925 4.465407 5.913569 3.687788 47 H 2.665194 8.940580 7.656429 8.957677 8.102578 48 H 2.666931 8.006110 6.663995 8.250476 5.947638 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028816 4.587622 2.402015 0.000000 40 H 5.014958 6.205168 5.974232 4.938198 0.000000 41 H 4.424297 6.190693 4.727870 2.497203 4.284116 42 H 6.213498 6.991142 4.555044 5.339317 4.215647 43 H 6.831301 5.669611 6.558448 8.232412 9.326656 44 H 7.099122 8.263963 3.743660 4.595572 6.582399 45 H 7.974340 6.750573 7.385407 9.197518 11.157814 46 H 5.407396 4.835866 4.356410 5.888405 9.426290 47 H 9.672784 8.510440 8.749161 10.620539 13.244716 48 H 7.710275 7.102977 6.418284 7.943948 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389995 7.450779 0.000000 44 H 5.499783 4.153195 9.282435 0.000000 45 H 11.556349 9.167825 2.261202 10.224039 0.000000 46 H 8.355387 8.021504 4.768569 7.681427 4.279781 47 H 13.081440 11.122967 4.704108 11.483405 2.451530 48 H 10.377530 10.221795 6.322813 9.308864 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691734473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293405101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3046 1919. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000374 -0.000003449 -0.000002078 2 9 0.000000182 -0.000003797 -0.000001386 3 9 0.000000401 -0.000000416 -0.000001656 4 8 -0.000000090 0.000001468 0.000000538 5 7 -0.000000797 -0.000001879 0.000002765 6 7 0.000000336 0.000000221 -0.000001244 7 7 -0.000001048 -0.000000284 0.000003974 8 7 -0.000001387 -0.000002462 0.000004852 9 7 -0.000000191 0.000005659 0.000001874 10 6 0.000000043 -0.000000378 -0.000000227 11 6 0.000000513 -0.000000691 -0.000002127 12 6 -0.000000414 -0.000001969 0.000001230 13 6 0.000000139 -0.000000398 -0.000000635 14 6 0.000000933 0.000001047 -0.000003457 15 6 0.000000385 -0.000001109 -0.000001780 16 6 0.000000235 -0.000002085 -0.000001190 17 6 0.000000179 0.000001316 -0.000000388 18 6 0.000000265 -0.000000554 -0.000000993 19 6 0.000000285 -0.000002153 -0.000001537 20 6 0.000000267 0.000001340 -0.000000760 21 6 -0.000001001 -0.000003292 0.000003451 22 6 0.000000249 -0.000002548 -0.000001427 23 6 0.000000309 -0.000000405 -0.000001333 24 6 0.000000137 0.000000736 -0.000000390 25 6 -0.000001297 -0.000000730 0.000005088 26 6 0.000000064 0.000000084 -0.000000323 27 6 0.000000089 0.000002689 0.000000125 28 6 -0.000000012 0.000001339 0.000000280 29 6 0.000000003 0.000003966 0.000000695 30 6 0.000000000 0.000003305 0.000000770 31 6 -0.000000217 0.000004574 0.000001435 32 1 0.000000630 -0.000002020 -0.000002801 33 1 -0.000000531 -0.000001714 0.000001710 34 1 -0.000000307 -0.000003463 0.000000585 35 1 0.000000823 0.000002350 -0.000002794 36 1 0.000001014 0.000001357 -0.000003696 37 1 0.000001270 0.000000757 -0.000004818 38 1 -0.000000396 0.000001507 0.000001855 39 1 0.000000105 0.000002646 0.000000031 40 1 0.000000339 -0.000003504 -0.000001975 41 1 0.000000276 0.000002666 -0.000000595 42 1 -0.000000932 -0.000004665 0.000002766 43 1 0.000000173 -0.000003499 -0.000001331 44 1 -0.000001573 0.000000357 0.000006173 45 1 0.000000121 -0.000001411 -0.000000735 46 1 0.000000137 0.000003196 0.000000040 47 1 -0.000000051 0.000000824 0.000000336 48 1 -0.000000033 0.000005469 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000009 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= -3.46D-11 DEPred=-1.75D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 Eigenvalues --- 0.00162 0.00262 0.00332 0.00373 0.00609 Eigenvalues --- 0.00834 0.00966 0.01147 0.01529 0.01587 Eigenvalues --- 0.01795 0.01861 0.01933 0.02109 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02223 0.02227 Eigenvalues --- 0.02241 0.02248 0.02255 0.02285 0.02292 Eigenvalues --- 0.02309 0.02317 0.02324 0.02334 0.02427 Eigenvalues --- 0.02529 0.02659 0.02977 0.03133 0.04099 Eigenvalues --- 0.04940 0.05168 0.05582 0.05678 0.05684 Eigenvalues --- 0.05767 0.05974 0.06217 0.06386 0.06875 Eigenvalues --- 0.07917 0.08424 0.08626 0.09383 0.12928 Eigenvalues --- 0.14924 0.15442 0.15574 0.15993 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16013 Eigenvalues --- 0.16038 0.16143 0.16203 0.17018 0.17384 Eigenvalues --- 0.18045 0.19493 0.20894 0.22044 0.22171 Eigenvalues --- 0.22386 0.23001 0.23258 0.24040 0.24216 Eigenvalues --- 0.24612 0.24914 0.24929 0.25061 0.25221 Eigenvalues --- 0.25256 0.25718 0.25952 0.26202 0.27850 Eigenvalues --- 0.28687 0.28830 0.29861 0.31168 0.32447 Eigenvalues --- 0.33477 0.33684 0.34387 0.34887 0.34978 Eigenvalues --- 0.35030 0.35198 0.35315 0.35390 0.35887 Eigenvalues --- 0.35926 0.35957 0.35999 0.36050 0.36145 Eigenvalues --- 0.36179 0.36232 0.36541 0.36625 0.36693 Eigenvalues --- 0.37366 0.41424 0.42339 0.42930 0.43699 Eigenvalues --- 0.44084 0.44222 0.45122 0.46225 0.47106 Eigenvalues --- 0.47159 0.47504 0.47930 0.48213 0.48432 Eigenvalues --- 0.49171 0.49604 0.50237 0.51422 0.53291 Eigenvalues --- 0.53942 0.54164 0.55600 0.57447 0.61999 Eigenvalues --- 0.65486 0.66116 1.29036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.67119767D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61577316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 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0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.005875D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591623 2.605004 2 9 0 -3.552942 -0.920448 1.743599 3 9 0 -6.929926 -0.948422 -1.487223 4 8 0 -0.781896 0.294400 -1.226496 5 7 0 -2.161046 1.985836 0.795420 6 7 0 1.557122 -1.052899 0.243444 7 7 0 -1.950183 2.721882 -0.316295 8 7 0 -3.767404 3.465819 0.787323 9 7 0 8.635605 0.817424 -1.739845 10 6 0 -1.499673 -0.194226 -0.122510 11 6 0 -0.867841 -1.558426 0.270554 12 6 0 -1.360715 0.809225 1.041891 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773112 -2.485096 -0.938204 15 6 0 0.485778 -1.379695 0.890914 16 6 0 -3.928624 -0.755494 0.453837 17 6 0 -3.409842 -0.237395 -1.795166 18 6 0 2.648440 -0.944555 1.073027 19 6 0 -5.262026 -0.945818 0.152886 20 6 0 -4.739061 -0.419193 -2.150574 21 6 0 -3.254282 2.433119 1.428319 22 6 0 2.387833 -1.199256 2.391997 23 6 0 -5.642918 -0.770317 -1.165494 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938416 3.596713 -0.272055 26 6 0 5.117094 -0.566038 1.250326 27 6 0 4.007921 -0.215452 -0.858607 28 6 0 6.324078 -0.208088 0.682058 29 6 0 5.210721 0.143307 -1.437225 30 6 0 6.377862 0.149765 -0.668841 31 6 0 7.623590 0.518338 -1.260298 32 1 0 -1.528124 -1.995594 1.020882 33 1 0 -0.314382 1.100776 1.115760 34 1 0 -1.681941 0.381184 1.986596 35 1 0 -0.089571 -2.061818 -1.669579 36 1 0 -1.750885 -2.614206 -1.399426 37 1 0 -0.400409 -3.461575 -0.634103 38 1 0 -1.004128 1.236110 -1.314567 39 1 0 -2.679875 0.031747 -2.543818 40 1 0 -5.973355 -1.216755 0.917402 41 1 0 -5.075839 -0.292639 -3.168443 42 1 0 -3.625294 1.984718 2.334748 43 1 0 3.061754 -1.176709 3.230777 44 1 0 -3.056490 4.353966 -1.028607 45 1 0 5.093243 -0.849794 2.293111 46 1 0 3.098781 -0.222775 -1.441256 47 1 0 7.227967 -0.206491 1.273743 48 1 0 5.254329 0.419956 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945827 3.359003 6.046698 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833566 7 N 5.861036 4.480911 6.296034 2.843594 1.349866 8 N 7.011089 4.494418 5.887328 4.798606 2.184217 9 N 9.332587 12.795126 15.667412 9.445973 11.151700 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549700 2.879239 6.364107 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824994 14 C 3.953189 4.167450 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279619 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237578 9.914636 4.311615 5.638742 19 C 6.511298 2.334947 2.339200 4.848958 4.315498 20 C 7.345608 4.101550 2.349470 4.125808 4.594476 21 C 5.787860 3.381569 5.783214 4.211277 1.340071 22 C 1.711849 5.982555 10.096134 5.037032 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607273 11.057439 5.101442 6.625316 25 C 6.977962 4.984500 6.169849 4.057932 2.082963 26 C 4.699758 8.691285 12.360060 6.455469 7.725951 27 C 4.959936 8.027150 10.980387 4.830905 6.755563 28 C 6.070184 9.959410 13.450744 7.374954 8.764900 29 C 6.275319 9.383549 12.189737 5.998224 7.919757 30 C 6.752023 10.275509 13.378079 7.182899 8.855968 31 C 8.175698 11.662262 14.629003 8.408537 10.105376 32 H 2.792024 2.403777 6.047035 3.294182 4.037723 33 H 3.250928 3.868824 7.398660 2.520907 2.072708 34 H 3.180739 2.292147 6.432466 3.337899 2.055079 35 H 4.378748 4.994742 6.932775 2.495476 5.172111 36 H 4.823059 3.999353 5.441049 3.070641 5.113313 37 H 3.908735 4.695664 7.048287 3.821493 5.900650 38 H 5.136582 4.527645 6.317996 0.971577 2.520435 39 H 6.388163 4.477818 4.487767 2.325220 3.903608 40 H 6.927742 2.574646 2.601779 5.816453 4.980479 41 H 8.293886 5.180879 2.587313 4.749076 5.422147 42 H 5.646008 2.965582 5.842205 4.860509 2.124512 43 H 2.444682 6.784657 11.051937 6.066720 6.573453 44 H 7.932860 5.979217 6.582489 4.657576 3.120407 45 H 4.431690 8.663917 12.603859 6.943635 7.931492 46 H 4.881838 7.407797 10.055031 3.920873 6.127517 47 H 6.771005 10.814735 14.443661 8.405950 9.653427 48 H 7.094600 9.859492 12.301040 6.166430 8.256687 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004655 2.252489 0.000000 9 N 7.585279 10.849533 12.931945 0.000000 10 C 3.196129 2.957059 4.400719 10.313247 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552294 2.418759 3.593668 10.376152 1.543390 13 C 4.629815 3.287479 4.147083 11.734619 1.526369 14 C 2.979509 5.374466 6.881614 10.003661 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497828 4.074245 4.237533 12.850920 2.558710 17 C 5.430626 3.615934 4.528895 12.091670 2.539367 18 C 1.375108 6.043204 7.790769 6.845652 4.381683 19 C 6.820589 4.963915 4.700952 14.136322 3.846561 20 C 6.765709 4.583532 4.966757 13.437991 3.828483 21 C 6.058536 2.197211 1.319333 12.410365 3.519470 22 C 2.308199 6.444265 7.888273 7.757175 4.737673 23 C 7.342039 5.152949 5.027514 14.378005 4.311168 24 C 2.445796 6.799586 8.708872 5.379374 5.489848 25 C 6.488027 1.320565 1.351530 11.993199 4.057532 26 C 3.731520 7.950542 9.767525 4.820270 6.767904 27 C 2.814649 6.664911 8.758797 4.822745 5.556607 28 C 4.861066 8.834299 10.739957 3.501492 7.865024 29 C 4.195753 7.693119 9.828246 3.503690 6.846298 30 C 5.051554 8.723326 10.772328 2.586546 7.903947 31 C 6.444538 9.869341 11.942996 1.159134 9.221510 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983584 2.711939 4.198174 9.398778 2.148315 34 H 3.947999 3.294560 3.911826 10.978544 2.193775 35 H 2.718303 5.308205 7.079378 9.188235 2.805300 36 H 4.009940 5.448552 6.768672 10.944001 2.747713 37 H 3.225482 6.382628 7.832362 10.058928 3.485065 38 H 3.771865 2.024619 4.126165 9.658189 1.926766 39 H 5.186273 3.568071 4.906329 11.371181 2.703085 40 H 7.562351 5.763746 5.177803 14.987346 4.705402 41 H 7.497675 5.195364 5.611247 13.830287 4.698548 42 H 6.360668 3.221403 2.146714 12.972838 3.912055 43 H 3.347149 7.273255 8.611674 7.729907 5.745992 44 H 7.220645 2.096426 2.142850 12.235933 4.891906 45 H 4.092253 8.317194 9.970104 5.620737 7.052059 46 H 2.429822 5.952191 8.106589 5.641594 4.783899 47 H 5.825496 9.764325 11.602614 3.480167 8.838630 48 H 4.822834 7.866931 10.067227 3.484238 7.180176 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858310 4.479688 17 C 3.531868 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869312 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792489 2.524273 3.430218 5.995455 5.367905 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508045 6.981460 5.285543 3.572003 25 C 5.581860 3.462035 4.001976 6.490046 6.151605 26 C 6.145260 6.625466 8.270999 6.570158 4.715963 27 C 5.181856 5.786546 6.988435 5.293005 4.101436 28 C 7.329150 7.760184 9.367132 7.627590 5.958359 29 C 6.539213 7.055015 8.251929 6.554676 5.483143 30 C 7.503372 7.952803 9.363886 7.625712 6.284007 31 C 8.874731 9.279140 10.659608 8.923507 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714709 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747318 3.731810 39 H 3.705780 3.898969 2.123131 3.542350 4.879642 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750653 6.231082 5.504983 43 H 4.934606 5.319153 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334620 6.780226 8.538497 6.894181 4.845171 46 H 4.521985 5.207509 6.144314 4.512507 3.688532 47 H 8.268992 8.651642 10.348437 8.608253 6.854202 48 H 6.997463 7.504609 8.500739 6.866494 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188878 6.810070 4.132189 4.811313 22 C 6.622010 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218334 9.076055 25 C 4.522072 4.152408 7.324297 5.119993 4.785254 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062437 7.476685 2.472041 9.353527 8.844229 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376117 8.636385 3.748345 10.648618 9.991168 30 C 10.406899 9.859901 4.259134 11.720176 11.229658 31 C 11.747960 11.072210 5.686526 13.045303 12.430073 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116627 4.454892 3.600488 5.440115 5.705876 34 H 2.947705 4.203570 4.619999 4.235615 5.206031 35 H 4.577522 3.790579 4.033221 5.596527 4.954526 36 H 3.410563 2.925402 5.315527 4.185845 3.783054 37 H 4.577640 4.560711 4.306409 5.530254 5.511776 38 H 3.955555 2.861756 4.878233 5.004390 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337453 4.694719 7.037920 4.003430 5.209354 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391182 4.668305 8.064578 5.860719 5.183908 45 H 9.207925 9.454707 2.733980 10.574562 10.798423 46 H 7.297916 6.518254 2.654315 8.542082 7.872324 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711845 8.716074 4.613208 10.926799 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763974 8.793901 0.000000 24 C 7.855560 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213781 8.082007 0.000000 26 C 8.894187 3.025433 11.029768 1.398348 9.194421 27 C 8.061300 3.762843 9.671647 1.398261 7.945329 28 C 9.963828 4.404581 12.121821 2.416876 10.058859 29 C 9.225554 4.943087 10.895413 2.416971 8.927042 30 C 10.118794 5.206623 12.066166 2.792830 9.941425 31 C 11.367637 6.610790 13.329286 4.220241 11.045769 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242815 3.771060 6.090846 4.616630 3.878310 34 H 2.644687 4.384655 5.191432 5.897534 4.125514 35 H 6.310058 4.835075 5.723787 4.810862 6.487525 36 H 5.977611 5.788434 4.313070 6.336927 6.423139 37 H 6.866266 4.695707 5.916853 5.335829 7.509460 38 H 3.744256 5.583461 5.056317 5.568229 3.225019 39 H 4.677008 7.180481 3.364923 7.309979 4.235178 40 H 4.579954 8.490242 2.155678 9.945886 5.813358 41 H 5.646065 9.351302 2.135780 9.736808 5.299500 42 H 1.077184 6.804313 4.890063 8.198327 3.140979 43 H 7.494800 1.076210 9.760311 2.939979 8.429557 44 H 3.124942 8.495850 5.741657 8.693344 1.076915 45 H 9.011468 2.729678 11.279779 2.155525 9.532001 46 H 7.459869 4.019054 8.763170 2.137852 7.239011 47 H 10.810596 5.065863 13.112111 3.397103 10.963996 48 H 9.577573 5.880651 11.040678 3.397268 9.060413 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683072 4.930809 6.780145 6.161269 6.991091 34 H 6.904071 6.389498 8.132982 7.699865 8.489130 35 H 6.154069 4.566857 7.078235 5.745403 6.907986 36 H 7.641028 6.261817 8.679114 7.487941 8.616834 37 H 6.509842 5.479150 7.585261 6.717511 7.680361 38 H 6.877192 5.237898 7.731418 6.311387 7.489385 39 H 8.691697 6.901280 9.567391 7.968595 9.250518 40 H 11.114509 10.187378 12.340974 11.509890 12.527414 41 H 11.112882 9.373153 12.032939 10.440329 11.731624 42 H 9.171242 8.561790 10.321327 9.782317 10.604326 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808539 8.415128 10.570419 9.286732 10.334976 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306400 3.327112 0.000000 34 H 9.856675 2.570084 1.773806 0.000000 35 H 8.143561 3.051623 4.220267 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521312 1.771463 37 H 8.978663 2.481899 4.887173 4.824643 1.768657 38 H 8.657694 4.021543 2.529932 3.476781 3.440753 39 H 10.394499 4.259545 4.486746 4.652163 3.443398 40 H 13.879115 4.514130 6.118355 4.702427 6.482709 41 H 12.867564 5.747763 6.554958 6.208623 5.499041 42 H 11.900085 4.686923 3.637228 2.543453 6.701524 43 H 6.622182 5.159573 4.588957 5.145645 5.893026 44 H 11.350323 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839146 5.867987 6.892922 6.635772 46 H 4.588670 5.532926 4.465400 5.913564 3.687791 47 H 2.665194 8.940580 7.656431 8.957677 8.102577 48 H 2.666931 8.006110 6.663989 8.250472 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028815 4.587622 2.402015 0.000000 40 H 5.014958 6.205168 5.974232 4.938198 0.000000 41 H 4.424297 6.190693 4.727870 2.497203 4.284116 42 H 6.213498 6.991142 4.555044 5.339317 4.215648 43 H 6.831301 5.669610 6.558449 8.232412 9.326655 44 H 7.099122 8.263963 3.743659 4.595572 6.582400 45 H 7.974338 6.750570 7.385409 9.197519 11.157814 46 H 5.407399 4.835871 4.356405 5.888404 9.426288 47 H 9.672782 8.510439 8.749163 10.620540 13.244716 48 H 7.710277 7.102981 6.418279 7.943946 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389996 7.450779 0.000000 44 H 5.499783 4.153195 9.282436 0.000000 45 H 11.556349 9.167828 2.261202 10.224043 0.000000 46 H 8.355386 8.021497 4.768569 7.681419 4.279781 47 H 13.081440 11.122968 4.704108 11.483407 2.451530 48 H 10.377529 10.221788 6.322813 9.308855 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692158386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293829015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2823 847. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 589. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 2 cycles NFock= 2 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 0.000000373 -0.000003465 -0.000002057 2 9 0.000000161 -0.000003784 -0.000001478 3 9 0.000000353 -0.000000424 -0.000001676 4 8 -0.000000074 0.000001506 0.000000522 5 7 -0.000000859 -0.000001834 0.000002736 6 7 0.000000360 0.000000227 -0.000001240 7 7 -0.000001084 -0.000000419 0.000004164 8 7 -0.000001512 -0.000002414 0.000004881 9 7 -0.000000196 0.000005652 0.000001883 10 6 -0.000000020 -0.000000359 -0.000000203 11 6 0.000000472 -0.000000687 -0.000002119 12 6 -0.000000461 -0.000001874 0.000001245 13 6 0.000000048 -0.000000446 -0.000000602 14 6 0.000000932 0.000001044 -0.000003463 15 6 0.000000422 -0.000001102 -0.000001786 16 6 0.000000267 -0.000002077 -0.000001217 17 6 0.000000270 0.000001316 -0.000000285 18 6 0.000000211 -0.000000581 -0.000001013 19 6 0.000000381 -0.000002148 -0.000001491 20 6 0.000000251 0.000001345 -0.000000812 21 6 -0.000000769 -0.000003469 0.000003419 22 6 0.000000254 -0.000002527 -0.000001424 23 6 0.000000306 -0.000000416 -0.000001263 24 6 0.000000110 0.000000738 -0.000000410 25 6 -0.000001227 -0.000000652 0.000004984 26 6 0.000000113 0.000000108 -0.000000309 27 6 0.000000123 0.000002693 0.000000073 28 6 0.000000009 0.000001380 0.000000201 29 6 0.000000064 0.000003941 0.000000746 30 6 -0.000000004 0.000003306 0.000000761 31 6 -0.000000305 0.000004549 0.000001468 32 1 0.000000645 -0.000002021 -0.000002808 33 1 -0.000000541 -0.000001735 0.000001716 34 1 -0.000000293 -0.000003451 0.000000548 35 1 0.000000825 0.000002349 -0.000002795 36 1 0.000001021 0.000001359 -0.000003691 37 1 0.000001271 0.000000756 -0.000004818 38 1 -0.000000388 0.000001474 0.000001843 39 1 0.000000105 0.000002656 0.000000012 40 1 0.000000338 -0.000003504 -0.000001989 41 1 0.000000261 0.000002672 -0.000000628 42 1 -0.000000945 -0.000004636 0.000002749 43 1 0.000000172 -0.000003496 -0.000001327 44 1 -0.000001591 0.000000385 0.000006159 45 1 0.000000115 -0.000001398 -0.000000710 46 1 0.000000146 0.000003179 0.000000045 47 1 -0.000000073 0.000000837 0.000000340 48 1 -0.000000039 0.000005447 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000038 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 Trust test= 0.00D+00 RLast= 8.14D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 Eigenvalues --- 0.00149 0.00288 0.00314 0.00356 0.00609 Eigenvalues --- 0.00838 0.00951 0.01135 0.01530 0.01589 Eigenvalues --- 0.01813 0.01861 0.01932 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02209 0.02223 0.02227 Eigenvalues --- 0.02241 0.02249 0.02255 0.02284 0.02292 Eigenvalues --- 0.02311 0.02317 0.02325 0.02334 0.02427 Eigenvalues --- 0.02529 0.02672 0.02991 0.03126 0.04106 Eigenvalues --- 0.04945 0.05209 0.05577 0.05629 0.05681 Eigenvalues --- 0.05769 0.05976 0.06238 0.06377 0.06860 Eigenvalues --- 0.07924 0.08429 0.08545 0.09390 0.12946 Eigenvalues --- 0.15124 0.15460 0.15578 0.15993 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16016 Eigenvalues --- 0.16037 0.16143 0.16192 0.17033 0.17393 Eigenvalues --- 0.18069 0.19596 0.21003 0.22057 0.22261 Eigenvalues --- 0.22467 0.23022 0.23263 0.24070 0.24200 Eigenvalues --- 0.24614 0.24923 0.24934 0.25070 0.25210 Eigenvalues --- 0.25261 0.25751 0.25969 0.26232 0.27861 Eigenvalues --- 0.28719 0.28924 0.29863 0.31255 0.32488 Eigenvalues --- 0.33472 0.33758 0.34371 0.34933 0.34981 Eigenvalues --- 0.35027 0.35286 0.35310 0.35402 0.35884 Eigenvalues --- 0.35929 0.35958 0.36002 0.36053 0.36145 Eigenvalues --- 0.36201 0.36242 0.36546 0.36626 0.36697 Eigenvalues --- 0.37385 0.41476 0.42381 0.42931 0.43708 Eigenvalues --- 0.44196 0.44337 0.45280 0.46231 0.47086 Eigenvalues --- 0.47145 0.47486 0.47966 0.48208 0.48433 Eigenvalues --- 0.49340 0.49633 0.50217 0.51426 0.53275 Eigenvalues --- 0.53959 0.54268 0.55739 0.57426 0.62017 Eigenvalues --- 0.65537 0.66025 1.29010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.05071872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49453501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 0.00000 0.00000 -1.01600 D11 1.05722 -0.00000 0.00000 0.00000 0.00000 1.05723 D12 3.12677 -0.00000 0.00000 0.00000 0.00000 3.12678 D13 1.96304 -0.00000 0.00000 0.00000 0.00000 1.96304 D14 -2.24692 0.00000 0.00000 0.00000 0.00000 -2.24692 D15 -0.17738 0.00000 0.00000 0.00000 0.00000 -0.17737 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12831 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D30 -0.90735 -0.00000 0.00000 -0.00001 -0.00001 -0.90736 D31 1.24259 -0.00000 0.00000 -0.00001 -0.00001 1.24258 D32 -2.99008 -0.00000 0.00000 -0.00001 -0.00001 -2.99009 D33 -2.96869 -0.00000 0.00000 -0.00001 -0.00001 -2.96870 D34 -0.81876 -0.00000 0.00000 -0.00001 -0.00001 -0.81876 D35 1.23177 -0.00000 0.00000 -0.00001 -0.00001 1.23176 D36 1.18740 -0.00000 0.00000 -0.00001 -0.00001 1.18739 D37 -2.94586 -0.00000 0.00000 -0.00001 -0.00001 -2.94586 D38 -0.89533 -0.00000 0.00000 -0.00001 -0.00001 -0.89534 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89685 0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25176 -0.00000 0.00000 -0.00000 -0.00000 1.25175 D44 -0.85137 0.00000 0.00000 -0.00000 -0.00000 -0.85138 D45 -0.83476 -0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 0.00000 0.00000 -0.00000 -0.00000 1.26300 D48 -3.03352 -0.00000 0.00000 -0.00001 -0.00001 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00001 -0.00001 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00001 -0.00001 2.21409 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 0.00000 0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 0.00000 0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 0.00000 0.00000 -3.13399 D59 1.05301 0.00000 0.00000 0.00000 0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 0.00000 0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 0.00000 0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00002 -0.00002 1.85417 D64 -1.27729 -0.00000 0.00000 -0.00002 -0.00002 -1.27731 D65 -2.27058 -0.00000 0.00000 -0.00002 -0.00002 -2.27060 D66 0.88112 -0.00000 0.00000 -0.00002 -0.00002 0.88110 D67 -0.17737 -0.00000 0.00000 -0.00002 -0.00002 -0.17739 D68 2.97433 -0.00000 0.00000 -0.00002 -0.00002 2.97431 D69 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D70 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D71 -3.13692 -0.00000 0.00000 0.00000 0.00000 -3.13692 D72 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D73 3.14070 0.00000 0.00000 0.00000 0.00000 3.14071 D74 0.00607 -0.00000 0.00000 0.00000 0.00000 0.00607 D75 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D76 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D79 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D80 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D81 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D89 -3.03547 -0.00000 0.00000 -0.00006 -0.00006 -3.03554 D90 0.10636 -0.00000 0.00000 -0.00006 -0.00006 0.10630 D91 0.11192 -0.00000 0.00000 -0.00007 -0.00007 0.11185 D92 -3.02943 -0.00000 0.00000 -0.00007 -0.00007 -3.02950 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.726174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591595 2.605000 2 9 0 -3.552946 -0.920484 1.743585 3 9 0 -6.929920 -0.948430 -1.487248 4 8 0 -0.781898 0.294430 -1.226480 5 7 0 -2.161069 1.985833 0.795450 6 7 0 1.557128 -1.052892 0.243437 7 7 0 -1.950205 2.721893 -0.316255 8 7 0 -3.767436 3.465807 0.787361 9 7 0 8.635629 0.817356 -1.739861 10 6 0 -1.499677 -0.194214 -0.122504 11 6 0 -0.867836 -1.558414 0.270547 12 6 0 -1.360733 0.809224 1.041910 13 6 0 -2.968095 -0.399476 -0.485020 14 6 0 -0.773103 -2.485072 -0.938220 15 6 0 0.485782 -1.379681 0.890907 16 6 0 -3.928624 -0.755512 0.453826 17 6 0 -3.409839 -0.237370 -1.795167 18 6 0 2.648445 -0.944541 1.073021 19 6 0 -5.262024 -0.945841 0.152866 20 6 0 -4.739056 -0.419172 -2.150583 21 6 0 -3.254312 2.433102 1.428348 22 6 0 2.387835 -1.199231 2.391993 23 6 0 -5.642914 -0.770320 -1.165512 24 6 0 3.942555 -0.573191 0.491527 25 6 0 -2.938442 3.596720 -0.272009 26 6 0 5.117088 -0.565960 1.250340 27 6 0 4.007947 -0.215542 -0.858637 28 6 0 6.324076 -0.208028 0.682070 29 6 0 5.210751 0.143199 -1.437258 30 6 0 6.377878 0.149732 -0.668853 31 6 0 7.623611 0.518285 -1.260312 32 1 0 -1.528116 -1.995593 1.020871 33 1 0 -0.314402 1.100780 1.115791 34 1 0 -1.681963 0.381168 1.986607 35 1 0 -0.089565 -2.061784 -1.669592 36 1 0 -1.750876 -2.614183 -1.399443 37 1 0 -0.400394 -3.461552 -0.634129 38 1 0 -1.004134 1.236140 -1.314541 39 1 0 -2.679873 0.031791 -2.543812 40 1 0 -5.973354 -1.216797 0.917375 41 1 0 -5.075832 -0.292603 -3.168450 42 1 0 -3.625327 1.984688 2.334769 43 1 0 3.061754 -1.176684 3.230773 44 1 0 -3.056515 4.353982 -1.028553 45 1 0 5.093223 -0.849638 2.293147 46 1 0 3.098819 -0.222920 -1.441302 47 1 0 7.227953 -0.206371 1.273773 48 1 0 5.254373 0.419776 -2.480775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.531997 4.239813 6.277808 0.000000 5 N 4.945807 3.359011 6.046696 2.975090 0.000000 6 N 2.557870 5.327366 8.662342 3.073593 4.833586 7 N 5.861013 4.480919 6.296035 2.843595 1.349866 8 N 7.011071 4.494432 5.887329 4.798607 2.184217 9 N 9.332587 12.795149 15.667422 9.445995 11.151764 10 C 3.792988 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128356 6.341197 2.383591 3.809154 12 C 3.549681 2.879242 6.364105 2.397010 1.444192 13 C 4.968297 2.362241 4.123332 2.410545 2.824994 14 C 3.953197 4.167438 6.369387 2.794423 4.992099 15 C 1.745063 4.153221 7.799630 2.982112 4.282712 16 C 5.203663 1.353452 3.579491 3.718561 3.279623 17 C 6.194916 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237586 9.914639 4.311613 5.638756 19 C 6.511298 2.334947 2.339200 4.848959 4.315501 20 C 7.345606 4.101550 2.349470 4.125809 4.594471 21 C 5.787843 3.381582 5.783212 4.211278 1.340071 22 C 1.711849 5.982558 10.096136 5.037020 5.778071 23 C 7.454660 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607285 11.057443 5.101447 6.625345 25 C 6.977940 4.984513 6.169852 4.057933 2.082963 26 C 4.699757 8.691286 12.360059 6.455458 7.725939 27 C 4.959939 8.027180 10.980401 4.830941 6.755651 28 C 6.070184 9.959416 13.450744 7.374950 8.764905 29 C 6.275321 9.383580 12.189752 5.998261 7.919850 30 C 6.752024 10.275529 13.378087 7.182916 8.856019 31 C 8.175698 11.662284 14.629012 8.408557 10.105435 32 H 2.792025 2.403770 6.047040 3.294182 4.037722 33 H 3.250900 3.868824 7.398658 2.520910 2.072708 34 H 3.180727 2.292146 6.432460 3.337899 2.055078 35 H 4.378755 4.994732 6.932767 2.495479 5.172113 36 H 4.823065 3.999337 5.441042 3.070645 5.113311 37 H 3.908751 4.695651 7.048284 3.821495 5.900650 38 H 5.136562 4.527649 6.317999 0.971577 2.520436 39 H 6.388158 4.477818 4.487767 2.325221 3.903601 40 H 6.927743 2.574645 2.601779 5.816454 4.980483 41 H 8.293885 5.180879 2.587313 4.749077 5.422141 42 H 5.645996 2.965596 5.842202 4.860510 2.124513 43 H 2.444681 6.784661 11.051940 6.066708 6.573447 44 H 7.932837 5.979229 6.582494 4.657577 3.120407 45 H 4.431688 8.663906 12.603852 6.943608 7.931440 46 H 4.881843 7.407839 10.055052 3.920938 6.127648 47 H 6.771003 10.814734 14.443658 8.405937 9.653408 48 H 7.094603 9.859533 12.301060 6.166485 8.256813 6 7 8 9 10 6 N 0.000000 7 N 5.183015 0.000000 8 N 7.004675 2.252489 0.000000 9 N 7.585280 10.849599 12.932021 0.000000 10 C 3.196138 2.957059 4.400720 10.313271 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553948 12 C 3.552316 2.418759 3.593668 10.376203 1.543390 13 C 4.629821 3.287481 4.147085 11.734638 1.526369 14 C 2.979502 5.374467 6.881615 10.003644 2.537978 15 C 1.293751 4.920791 6.448204 8.841263 2.524754 16 C 5.497834 4.074250 4.237542 12.850939 2.558710 17 C 5.430630 3.615930 4.528890 12.091684 2.539367 18 C 1.375108 6.043212 7.790783 6.845653 4.381688 19 C 6.820594 4.963920 4.700960 14.136338 3.846560 20 C 6.765712 4.583529 4.966752 13.438002 3.828483 21 C 6.058557 2.197211 1.319333 12.410434 3.519471 22 C 2.308199 6.444254 7.888268 7.757176 4.737669 23 C 7.342042 5.152950 5.027515 14.378017 4.311168 24 C 2.445797 6.799611 8.708902 5.379374 5.489859 25 C 6.488045 1.320565 1.351530 11.993273 4.057533 26 C 3.731523 7.950524 9.767510 4.820270 6.767900 27 C 2.814647 6.665004 8.758894 4.822745 5.556642 28 C 4.861068 8.834297 10.739960 3.501491 7.865026 29 C 4.195752 7.693218 9.828351 3.503690 6.846333 30 C 5.051555 8.723377 10.772387 2.586546 7.903966 31 C 6.444538 9.869401 11.943065 1.159134 9.221532 32 H 3.318406 4.921458 5.907281 10.901195 2.133795 33 H 2.983610 2.711940 4.198173 9.398837 2.148316 34 H 3.948023 3.294560 3.911826 10.978595 2.193774 35 H 2.718297 5.308207 7.079379 9.188221 2.805301 36 H 4.009934 5.448554 6.768671 10.943986 2.747712 37 H 3.225470 6.382629 7.832363 10.058897 3.485065 38 H 3.771873 2.024620 4.126166 9.658225 1.926766 39 H 5.186277 3.568063 4.906320 11.371193 2.703085 40 H 7.562355 5.763753 5.177814 14.987363 4.705402 41 H 7.497678 5.195359 5.611238 13.830295 4.698548 42 H 6.360691 3.221402 2.146713 12.972907 3.912057 43 H 3.347148 7.273242 8.611668 7.729909 5.745988 44 H 7.220661 2.096426 2.142850 12.236009 4.891907 45 H 4.092259 8.317132 9.970041 5.620735 7.052040 46 H 2.429817 5.952335 8.106732 5.641594 4.783954 47 H 5.825500 9.764298 11.602589 3.480166 8.838624 48 H 4.822831 7.867073 10.067376 3.484238 7.180224 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888266 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169648 3.064034 1.389536 3.858301 4.479689 17 C 3.531871 3.652835 1.392085 3.569160 4.867826 18 C 3.658556 4.376091 5.854068 4.257383 2.213509 19 C 4.438241 4.369293 2.442852 4.869303 5.811213 20 C 4.705963 4.807706 2.431211 4.633201 6.121452 21 C 4.792491 2.524273 3.430218 5.995454 5.367910 22 C 3.902427 4.461880 6.132112 4.768148 2.429738 23 C 5.048240 5.069984 2.784825 5.167891 6.493157 24 C 4.915217 5.508072 6.981468 5.285536 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151606 26 C 6.145264 6.625461 8.270996 6.570170 4.715965 27 C 5.181855 5.786619 6.988461 5.292971 4.101436 28 C 7.329153 7.760191 9.367133 7.627596 5.958360 29 C 6.539213 7.055088 8.251956 6.554644 5.483143 30 C 7.503373 7.952845 9.363901 7.625699 6.284008 31 C 8.874733 9.279187 10.659624 8.923492 7.692764 32 H 1.090909 2.809886 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893524 4.194755 3.000045 35 H 2.150169 4.148590 3.528797 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687097 3.747321 3.731805 39 H 3.705785 3.898966 2.123131 3.542357 4.879643 40 H 5.157655 5.039498 3.415598 5.665189 6.461243 41 H 5.579983 5.722160 3.413909 5.319241 6.970773 42 H 4.941491 2.860347 3.750654 6.231083 5.504992 43 H 4.934606 5.319149 7.125325 5.813649 3.485945 44 H 6.436956 4.441599 4.785249 7.210741 7.007645 45 H 6.334626 6.780189 8.538483 6.894211 4.845176 46 H 4.521982 5.207616 6.144354 4.512450 3.688531 47 H 8.268995 8.651631 10.348432 8.608269 6.854204 48 H 6.997460 7.504706 8.500776 6.866447 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740133 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401712 4.188873 6.810086 4.132193 4.811307 22 C 6.622011 7.215990 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873381 7.707104 1.466546 9.218342 9.076058 25 C 4.522081 4.152405 7.324307 5.120001 4.785252 26 C 9.082691 9.060440 2.503790 10.443884 10.427435 27 C 8.062462 7.476705 2.472042 9.353547 8.844244 28 C 10.269844 10.044235 3.769026 11.621623 11.421969 29 C 9.376143 8.636406 3.748345 10.648640 9.991184 30 C 10.406915 9.859911 4.259135 11.720189 11.229666 31 C 11.747977 11.072222 5.686526 13.045318 12.430082 32 H 2.760758 3.816058 4.307098 3.974604 4.780519 33 H 4.116627 4.454891 3.600504 5.440115 5.705876 34 H 2.947702 4.203565 4.620020 4.235610 5.206025 35 H 4.577513 3.790577 4.033219 5.596518 4.954523 36 H 3.410550 2.925405 5.315525 4.185832 3.783055 37 H 4.577632 4.560715 4.306404 5.530245 5.511778 38 H 3.955558 2.861757 4.878233 5.004394 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337459 4.694715 7.037940 4.003434 5.209349 43 H 7.533540 8.247661 2.209210 8.877617 9.507127 44 H 5.391191 4.668302 8.064585 5.860729 5.183907 45 H 9.207914 9.454694 2.733981 10.574554 10.798413 46 H 7.297953 6.518286 2.654316 8.542112 7.872349 47 H 11.200138 11.071675 4.642962 12.561958 12.449129 48 H 9.711881 8.716104 4.613208 10.926829 10.034017 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763973 8.793903 0.000000 24 C 7.855592 2.533940 9.729638 0.000000 25 C 2.084465 7.646390 5.213785 8.082034 0.000000 26 C 8.894177 3.025430 11.029766 1.398348 9.194401 27 C 8.061391 3.762846 9.671663 1.398261 7.945426 28 C 9.963835 4.404579 12.121822 2.416877 10.058857 29 C 9.225651 4.943090 10.895431 2.416971 8.927148 30 C 10.118850 5.206624 12.066176 2.792830 9.941481 31 C 11.367701 6.610791 13.329297 4.220242 11.045835 32 H 4.770653 4.224788 4.818000 5.677294 5.910543 33 H 3.242814 3.771051 6.090845 4.616662 3.878311 34 H 2.644686 4.384661 5.191426 5.897565 4.125513 35 H 6.310059 4.835078 5.723780 4.810856 6.487526 36 H 5.977608 5.788437 4.313063 6.336921 6.423140 37 H 6.866265 4.695714 5.916850 5.335816 7.509462 38 H 3.744256 5.583447 5.056320 5.568239 3.225021 39 H 4.677000 7.180476 3.364923 7.309982 4.235170 40 H 4.579961 8.490246 2.155678 9.945894 5.813369 41 H 5.646057 9.351301 2.135780 9.736810 5.299494 42 H 1.077184 6.804316 4.890061 8.198360 3.140979 43 H 7.494797 1.076210 9.760312 2.939980 8.429545 44 H 3.124942 8.495837 5.741662 8.693369 1.076915 45 H 9.011414 2.729672 11.279771 2.155526 9.531934 46 H 7.460001 4.019059 8.763196 2.137852 7.239158 47 H 10.810578 5.065860 13.112108 3.397103 10.963966 48 H 9.577705 5.880655 11.040702 3.397268 9.060565 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801120 6.111394 8.060216 7.485263 8.364349 33 H 5.683063 4.930900 6.780153 6.161359 6.991142 34 H 6.904074 6.389567 8.132996 7.699935 8.489174 35 H 6.154081 4.566822 7.078242 5.745370 6.907974 36 H 7.641040 6.261788 8.679120 7.487913 8.616823 37 H 6.509860 5.479092 7.585268 6.717454 7.680335 38 H 6.877175 5.237956 7.731412 6.311448 7.489412 39 H 8.691691 6.901299 9.567388 7.968615 9.250526 40 H 11.114510 10.187399 12.340978 11.509912 12.527428 41 H 11.112877 9.373165 12.032936 10.440342 11.731629 42 H 9.171238 8.561876 10.321338 9.782410 10.604382 43 H 2.918817 4.306084 4.251697 5.305732 5.288019 44 H 9.808515 8.415227 10.570414 9.286841 10.335032 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306456 3.327106 0.000000 34 H 9.856724 2.570080 1.773805 0.000000 35 H 8.143546 3.051623 4.220275 4.676702 0.000000 36 H 9.884974 2.508026 4.710712 4.521306 1.771463 37 H 8.978633 2.481898 4.887176 4.824643 1.768657 38 H 8.657727 4.021543 2.529934 3.476781 3.440756 39 H 10.394509 4.259553 4.486745 4.652159 3.443401 40 H 13.879131 4.514130 6.118355 4.702423 6.482698 41 H 12.867571 5.747771 6.554957 6.208617 5.499039 42 H 11.900149 4.686924 3.637227 2.543453 6.701526 43 H 6.622183 5.159572 4.588946 5.145650 5.893029 44 H 11.350391 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839153 5.867938 6.892894 6.635803 46 H 4.588669 5.532919 4.465533 5.913659 3.687726 47 H 2.665194 8.940583 7.656417 8.957675 8.102593 48 H 2.666931 8.006104 6.664106 8.250561 5.947590 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028827 4.587630 2.402013 0.000000 40 H 5.014943 6.205157 5.974236 4.938198 0.000000 41 H 4.424302 6.190698 4.727871 2.497203 4.284116 42 H 6.213495 6.991143 4.555045 5.339311 4.215654 43 H 6.831304 5.669617 6.558433 8.232407 9.326660 44 H 7.099124 8.263965 3.743661 4.595563 6.582412 45 H 7.974366 6.750619 7.385366 9.197505 11.157807 46 H 5.407349 4.835778 4.356506 5.888436 9.426317 47 H 9.672797 8.510462 8.749141 10.620531 13.244715 48 H 7.710233 7.102900 6.418369 7.943977 11.844308 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389994 7.450782 0.000000 44 H 5.499778 4.153195 9.282421 0.000000 45 H 11.556340 9.167782 2.261187 10.223970 0.000000 46 H 8.355406 8.021619 4.768578 7.681571 4.279781 47 H 13.081434 11.122955 4.704102 11.483371 2.451528 48 H 10.377549 10.221912 6.322820 9.309017 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3681255682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3282926412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3347 436. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000356 -0.000003427 -0.000002185 2 9 0.000000183 -0.000003828 -0.000001182 3 9 0.000000446 -0.000000415 -0.000001627 4 8 -0.000000085 0.000001519 0.000000516 5 7 -0.000000772 -0.000001984 0.000002723 6 7 0.000000282 0.000000166 -0.000001300 7 7 -0.000000853 0.000000032 0.000003593 8 7 -0.000001146 -0.000002494 0.000004826 9 7 -0.000000212 0.000005664 0.000001850 10 6 0.000000101 -0.000000482 -0.000000151 11 6 0.000000618 -0.000000746 -0.000002171 12 6 -0.000000315 -0.000002183 0.000001206 13 6 0.000000346 -0.000000240 -0.000000790 14 6 0.000000929 0.000001093 -0.000003387 15 6 0.000000329 -0.000001099 -0.000001682 16 6 0.000000143 -0.000002107 -0.000001079 17 6 -0.000000010 0.000001303 -0.000000587 18 6 0.000000290 -0.000000511 -0.000001038 19 6 0.000000048 -0.000002172 -0.000001629 20 6 0.000000258 0.000001313 -0.000000638 21 6 -0.000001403 -0.000002952 0.000003614 22 6 0.000000239 -0.000002583 -0.000001331 23 6 0.000000469 -0.000000344 -0.000001500 24 6 0.000000201 0.000000751 -0.000000417 25 6 -0.000001482 -0.000000944 0.000005199 26 6 0.000000070 0.000000065 -0.000000344 27 6 0.000000051 0.000002692 0.000000207 28 6 -0.000000030 0.000001309 0.000000270 29 6 0.000000008 0.000004004 0.000000680 30 6 -0.000000028 0.000003282 0.000000805 31 6 -0.000000122 0.000004599 0.000001454 32 1 0.000000580 -0.000002037 -0.000002785 33 1 -0.000000500 -0.000001657 0.000001679 34 1 -0.000000309 -0.000003472 0.000000669 35 1 0.000000828 0.000002360 -0.000002811 36 1 0.000000995 0.000001348 -0.000003706 37 1 0.000001278 0.000000772 -0.000004824 38 1 -0.000000434 0.000001512 0.000001877 39 1 0.000000107 0.000002637 0.000000053 40 1 0.000000350 -0.000003505 -0.000001941 41 1 0.000000316 0.000002652 -0.000000505 42 1 -0.000000925 -0.000004757 0.000002770 43 1 0.000000196 -0.000003486 -0.000001315 44 1 -0.000001539 0.000000277 0.000006230 45 1 0.000000113 -0.000001440 -0.000000749 46 1 0.000000112 0.000003214 0.000000027 47 1 -0.000000042 0.000000815 0.000000324 48 1 -0.000000032 0.000005489 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000067 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= -1.86D-11 DEPred=-1.73D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00187 0.00261 0.00333 0.00386 0.00607 Eigenvalues --- 0.00832 0.00960 0.01139 0.01531 0.01584 Eigenvalues --- 0.01798 0.01863 0.01933 0.02109 0.02121 Eigenvalues --- 0.02180 0.02187 0.02208 0.02222 0.02227 Eigenvalues --- 0.02241 0.02247 0.02255 0.02284 0.02291 Eigenvalues --- 0.02310 0.02317 0.02324 0.02334 0.02427 Eigenvalues --- 0.02529 0.02660 0.02997 0.03134 0.04098 Eigenvalues --- 0.04937 0.05178 0.05578 0.05633 0.05680 Eigenvalues --- 0.05766 0.05960 0.06231 0.06397 0.06864 Eigenvalues --- 0.07952 0.08424 0.08521 0.09395 0.12933 Eigenvalues --- 0.14828 0.15448 0.15572 0.15993 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16013 Eigenvalues --- 0.16038 0.16141 0.16182 0.17037 0.17398 Eigenvalues --- 0.18052 0.19561 0.20969 0.22034 0.22166 Eigenvalues --- 0.22413 0.22996 0.23251 0.24039 0.24206 Eigenvalues --- 0.24609 0.24915 0.24932 0.25061 0.25212 Eigenvalues --- 0.25257 0.25742 0.25930 0.26212 0.27851 Eigenvalues --- 0.28692 0.28843 0.29864 0.31225 0.32438 Eigenvalues --- 0.33473 0.33731 0.34379 0.34910 0.34982 Eigenvalues --- 0.35026 0.35249 0.35309 0.35409 0.35882 Eigenvalues --- 0.35926 0.35954 0.36001 0.36053 0.36149 Eigenvalues --- 0.36186 0.36257 0.36558 0.36624 0.36689 Eigenvalues --- 0.37332 0.41487 0.42350 0.42930 0.43675 Eigenvalues --- 0.44050 0.44457 0.45096 0.46228 0.47113 Eigenvalues --- 0.47127 0.47535 0.47943 0.48203 0.48432 Eigenvalues --- 0.49287 0.49721 0.50200 0.51403 0.53260 Eigenvalues --- 0.53919 0.54318 0.55656 0.57426 0.62040 Eigenvalues --- 0.65356 0.66043 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.71662990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87185155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09739 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21519 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 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-0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.860490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591627 2.605005 2 9 0 -3.552940 -0.920446 1.743601 3 9 0 -6.929927 -0.948419 -1.487219 4 8 0 -0.781896 0.294397 -1.226497 5 7 0 -2.161042 1.985837 0.795418 6 7 0 1.557121 -1.052900 0.243445 7 7 0 -1.950174 2.721884 -0.316296 8 7 0 -3.767403 3.465816 0.787312 9 7 0 8.635601 0.817432 -1.739844 10 6 0 -1.499673 -0.194227 -0.122510 11 6 0 -0.867841 -1.558427 0.270555 12 6 0 -1.360712 0.809225 1.041890 13 6 0 -2.968094 -0.399482 -0.485016 14 6 0 -0.773113 -2.485098 -0.938203 15 6 0 0.485777 -1.379698 0.890915 16 6 0 -3.928623 -0.755493 0.453840 17 6 0 -3.409843 -0.237395 -1.795164 18 6 0 2.648440 -0.944557 1.073027 19 6 0 -5.262026 -0.945817 0.152889 20 6 0 -4.739062 -0.419191 -2.150571 21 6 0 -3.254283 2.433117 1.428311 22 6 0 2.387833 -1.199260 2.391998 23 6 0 -5.642919 -0.770315 -1.165490 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938410 3.596713 -0.272060 26 6 0 5.117094 -0.566042 1.250325 27 6 0 4.007918 -0.215447 -0.858605 28 6 0 6.324077 -0.208090 0.682057 29 6 0 5.210718 0.143314 -1.437222 30 6 0 6.377860 0.149769 -0.668840 31 6 0 7.623587 0.518344 -1.260297 32 1 0 -1.528126 -1.995595 1.020883 33 1 0 -0.314379 1.100775 1.115756 34 1 0 -1.681936 0.381186 1.986596 35 1 0 -0.089572 -2.061820 -1.669578 36 1 0 -1.750887 -2.614207 -1.399426 37 1 0 -0.400410 -3.461577 -0.634103 38 1 0 -1.004123 1.236109 -1.314566 39 1 0 -2.679877 0.031747 -2.543816 40 1 0 -5.973354 -1.216753 0.917406 41 1 0 -5.075841 -0.292638 -3.168439 42 1 0 -3.625300 1.984712 2.334736 43 1 0 3.061754 -1.176715 3.230777 44 1 0 -3.056480 4.353966 -1.028612 45 1 0 5.093244 -0.849802 2.293109 46 1 0 3.098778 -0.222767 -1.441252 47 1 0 7.227967 -0.206496 1.273742 48 1 0 5.254324 0.419968 -2.480720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532014 4.239813 6.277806 0.000000 5 N 4.945829 3.359005 6.046698 2.975088 0.000000 6 N 2.557870 5.327358 8.662338 3.073588 4.833563 7 N 5.861037 4.480915 6.296041 2.843595 1.349866 8 N 7.011093 4.494417 5.887319 4.798601 2.184217 9 N 9.332587 12.795122 15.667410 9.445970 11.151692 10 C 3.792999 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549702 2.879241 6.364107 2.397009 1.444192 13 C 4.968303 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167451 6.369392 2.794420 4.992098 15 C 1.745063 4.153218 7.799628 2.982117 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279620 17 C 6.194920 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237577 9.914635 4.311615 5.638739 19 C 6.511297 2.334948 2.339200 4.848958 4.315500 20 C 7.345607 4.101550 2.349470 4.125807 4.594475 21 C 5.787864 3.381566 5.783205 4.211273 1.340071 22 C 1.711849 5.982553 10.096133 5.037033 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607271 11.057438 5.101441 6.625312 25 C 6.977964 4.984502 6.169850 4.057929 2.082963 26 C 4.699758 8.691284 12.360060 6.455469 7.725948 27 C 4.959936 8.027147 10.980386 4.830902 6.755554 28 C 6.070185 9.959408 13.450743 7.374953 8.764896 29 C 6.275319 9.383545 12.189735 5.998221 7.919748 30 C 6.752023 10.275506 13.378078 7.182897 8.855960 31 C 8.175698 11.662259 14.629001 8.408535 10.105368 32 H 2.792024 2.403776 6.047033 3.294182 4.037724 33 H 3.250933 3.868825 7.398660 2.520906 2.072707 34 H 3.180739 2.292149 6.432469 3.337899 2.055079 35 H 4.378748 4.994742 6.932775 2.495475 5.172109 36 H 4.823059 3.999355 5.441050 3.070640 5.113313 37 H 3.908734 4.695665 7.048288 3.821492 5.900650 38 H 5.136581 4.527647 6.318001 0.971577 2.520433 39 H 6.388164 4.477819 4.487767 2.325219 3.903606 40 H 6.927741 2.574646 2.601779 5.816453 4.980481 41 H 8.293886 5.180879 2.587313 4.749075 5.422146 42 H 5.646012 2.965573 5.842188 4.860502 2.124512 43 H 2.444681 6.784655 11.051936 6.066721 6.573454 44 H 7.932862 5.979220 6.582492 4.657574 3.120406 45 H 4.431691 8.663916 12.603858 6.943637 7.931493 46 H 4.881838 7.407793 10.055029 3.920869 6.127506 47 H 6.771005 10.814733 14.443660 8.405950 9.653424 48 H 7.094599 9.859488 12.301037 6.166426 8.256675 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585279 10.849519 12.931937 0.000000 10 C 3.196128 2.957061 4.400715 10.313244 0.000000 11 C 2.477243 4.453864 5.823875 10.000092 1.553948 12 C 3.552292 2.418759 3.593667 10.376146 1.543390 13 C 4.629814 3.287484 4.147076 11.734616 1.526368 14 C 2.979509 5.374467 6.881610 10.003661 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497827 4.074250 4.237528 12.850917 2.558710 17 C 5.430626 3.615938 4.528885 12.091668 2.539366 18 C 1.375108 6.043199 7.790768 6.845652 4.381682 19 C 6.820588 4.963922 4.700946 14.136319 3.846561 20 C 6.765709 4.583537 4.966746 13.437989 3.828483 21 C 6.058534 2.197211 1.319333 12.410358 3.519466 22 C 2.308199 6.444263 7.888275 7.757176 4.737673 23 C 7.342038 5.152955 5.027505 14.378003 4.311168 24 C 2.445796 6.799579 8.708869 5.379374 5.489846 25 C 6.488023 1.320565 1.351530 11.993187 4.057531 26 C 3.731520 7.950537 9.767525 4.820270 6.767904 27 C 2.814649 6.664899 8.758788 4.822745 5.556604 28 C 4.861066 8.834291 10.739955 3.501491 7.865023 29 C 4.195753 7.693105 9.828236 3.503690 6.846294 30 C 5.051554 8.723314 10.772321 2.586546 7.903944 31 C 6.444538 9.869328 11.942988 1.159134 9.221507 32 H 3.318408 4.921461 5.907277 10.901196 2.133795 33 H 2.983581 2.711935 4.198175 9.398770 2.148315 34 H 3.947996 3.294561 3.911828 10.978536 2.193775 35 H 2.718304 5.308204 7.079372 9.188236 2.805300 36 H 4.009940 5.448555 6.768667 10.944001 2.747713 37 H 3.225482 6.382629 7.832358 10.058930 3.485065 38 H 3.771860 2.024619 4.126161 9.658180 1.926766 39 H 5.186274 3.568074 4.906319 11.371179 2.703085 40 H 7.562349 5.763753 5.177798 14.987344 4.705402 41 H 7.497675 5.195369 5.611235 13.830285 4.698547 42 H 6.360666 3.221403 2.146714 12.972835 3.912048 43 H 3.347148 7.273253 8.611678 7.729907 5.745992 44 H 7.220641 2.096426 2.142850 12.235919 4.891905 45 H 4.092253 8.317191 9.970108 5.620736 7.052059 46 H 2.429822 5.952177 8.106577 5.641594 4.783894 47 H 5.825496 9.764318 11.602614 3.480167 8.838629 48 H 4.822834 7.866915 10.067214 3.484237 7.180172 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858310 4.479687 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376074 5.854063 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869312 5.811211 20 C 4.705960 4.807708 2.431211 4.633201 6.121450 21 C 4.792487 2.524273 3.430209 5.995450 5.367904 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048238 5.069987 2.784825 5.167895 6.493155 24 C 4.915216 5.508041 6.981459 5.285544 3.572003 25 C 5.581859 3.462034 4.001974 6.490044 6.151604 26 C 6.145260 6.625464 8.270998 6.570157 4.715963 27 C 5.181856 5.786539 6.988432 5.293006 4.101436 28 C 7.329150 7.760180 9.367131 7.627590 5.958359 29 C 6.539213 7.055007 8.251926 6.554678 5.483143 30 C 7.503371 7.952797 9.363884 7.625713 6.284007 31 C 8.874731 9.279133 10.659605 8.923508 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616018 34 H 2.714710 1.085759 2.893529 4.194758 3.000035 35 H 2.150168 4.148585 3.528802 1.086877 2.711538 36 H 2.164088 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421212 2.687097 3.747318 3.731808 39 H 3.705781 3.898968 2.123131 3.542351 4.879643 40 H 5.157656 5.039499 3.415598 5.665200 6.461240 41 H 5.579979 5.722163 3.413908 5.319238 6.970771 42 H 4.941483 2.860346 3.750640 6.231075 5.504982 43 H 4.934606 5.319153 7.125326 5.813645 3.485945 44 H 6.436954 4.441599 4.785246 7.210737 7.007644 45 H 6.334620 6.780226 8.538497 6.894180 4.845172 46 H 4.521984 5.207500 6.144310 4.512509 3.688532 47 H 8.268991 8.651639 10.348436 8.608253 6.854202 48 H 6.997462 7.504599 8.500735 6.866496 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401699 4.188868 6.810069 4.132181 4.811301 22 C 6.622009 7.215993 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707098 1.466545 9.218333 9.076054 25 C 4.522073 4.152405 7.324294 5.119995 4.785252 26 C 9.082691 9.060444 2.503789 10.443884 10.427438 27 C 8.062434 7.476684 2.472041 9.353525 8.844227 28 C 10.269839 10.044236 3.769026 11.621619 11.421970 29 C 9.376114 8.636383 3.748344 10.648615 9.991166 30 C 10.406897 9.859899 4.259134 11.720174 11.229657 31 C 11.747957 11.072208 5.686526 13.045301 12.430071 32 H 2.760757 3.816051 4.307098 3.974601 4.780510 33 H 4.116628 4.454891 3.600486 5.440116 5.705875 34 H 2.947708 4.203571 4.619995 4.235618 5.206032 35 H 4.577522 3.790580 4.033221 5.596528 4.954527 36 H 3.410564 2.925403 5.315527 4.185846 3.783055 37 H 4.577641 4.560712 4.306410 5.530255 5.511777 38 H 3.955558 2.861761 4.878229 5.004394 4.169975 39 H 3.341415 1.079707 6.513500 3.859449 2.144349 40 H 2.146760 3.858597 8.627493 1.078833 3.401773 41 H 3.827695 2.159742 8.836263 3.390063 1.079579 42 H 3.337439 4.694704 7.037921 4.003414 5.209337 43 H 7.533537 8.247664 2.209210 8.877613 9.507128 44 H 5.391184 4.668304 8.064574 5.860723 5.183908 45 H 9.207925 9.454707 2.733980 10.574562 10.798424 46 H 7.297913 6.518252 2.654315 8.542080 7.872322 47 H 11.200140 11.071681 4.642962 12.561959 12.449134 48 H 9.711842 8.716071 4.613207 10.926796 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763964 8.793901 0.000000 24 C 7.855558 2.533940 9.729631 0.000000 25 C 2.084465 7.646400 5.213781 8.082001 0.000000 26 C 8.894188 3.025433 11.029767 1.398347 9.194418 27 C 8.061293 3.762842 9.671645 1.398261 7.945318 28 C 9.963827 4.404581 12.121820 2.416876 10.058853 29 C 9.225547 4.943087 10.895411 2.416971 8.927029 30 C 10.118789 5.206623 12.066165 2.792830 9.941415 31 C 11.367631 6.610790 13.329284 4.220241 11.045757 32 H 4.770650 4.224788 4.817993 5.677295 5.910542 33 H 3.242817 3.771061 6.090846 4.616625 3.878309 34 H 2.644689 4.384653 5.191434 5.897529 4.125514 35 H 6.310053 4.835074 5.723788 4.810862 6.487520 36 H 5.977606 5.788434 4.313071 6.336927 6.423137 37 H 6.866262 4.695706 5.916854 5.335830 7.509458 38 H 3.744252 5.583458 5.056322 5.568223 3.225017 39 H 4.676998 7.180482 3.364923 7.309979 4.235173 40 H 4.579947 8.490240 2.155679 9.945884 5.813361 41 H 5.646053 9.351302 2.135780 9.736807 5.299497 42 H 1.077185 6.804317 4.890045 8.198327 3.140979 43 H 7.494804 1.076210 9.760310 2.939979 8.429558 44 H 3.124942 8.495849 5.741660 8.693338 1.076914 45 H 9.011473 2.729679 11.279779 2.155525 9.532001 46 H 7.459859 4.019053 8.763168 2.137852 7.238996 47 H 10.810597 5.065864 13.112111 3.397103 10.963992 48 H 9.577562 5.880651 11.040675 3.397268 9.060396 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683069 4.930800 6.780141 6.161259 6.991084 34 H 6.904067 6.389490 8.132977 7.699857 8.489123 35 H 6.154068 4.566859 7.078235 5.745405 6.907987 36 H 7.641028 6.261818 8.679114 7.487943 8.616835 37 H 6.509841 5.479152 7.585260 6.717513 7.680362 38 H 6.877187 5.237888 7.731412 6.311378 7.489377 39 H 8.691697 6.901279 9.567391 7.968593 9.250517 40 H 11.114508 10.187376 12.340973 11.509888 12.527412 41 H 11.112882 9.373152 12.032938 10.440328 11.731623 42 H 9.171245 8.561784 10.321329 9.782312 10.604324 43 H 2.918824 4.306078 4.251701 5.305727 5.288017 44 H 9.808535 8.415116 10.570412 9.286717 10.334964 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306393 3.327114 0.000000 34 H 9.856668 2.570087 1.773805 0.000000 35 H 8.143561 3.051623 4.220265 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521314 1.771463 37 H 8.978664 2.481900 4.887173 4.824645 1.768657 38 H 8.657685 4.021543 2.529926 3.476780 3.440752 39 H 10.394497 4.259545 4.486744 4.652164 3.443398 40 H 13.879113 4.514129 6.118356 4.702430 6.482709 41 H 12.867563 5.747761 6.554956 6.208624 5.499042 42 H 11.900083 4.686917 3.637232 2.543454 6.701516 43 H 6.622182 5.159573 4.588959 5.145642 5.893025 44 H 11.350310 6.844941 4.764524 5.173378 7.097584 45 H 4.571778 6.839147 5.867989 6.892920 6.635771 46 H 4.588670 5.532925 4.465388 5.913555 3.687794 47 H 2.665194 8.940580 7.656428 8.957673 8.102576 48 H 2.666931 8.006110 6.663977 8.250463 5.947642 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784950 0.000000 39 H 3.028816 4.587623 2.402019 0.000000 40 H 5.014960 6.205169 5.974235 4.938198 0.000000 41 H 4.424298 6.190694 4.727875 2.497203 4.284116 42 H 6.213489 6.991136 4.555039 5.339304 4.215633 43 H 6.831301 5.669609 6.558446 8.232413 9.326654 44 H 7.099121 8.263962 3.743658 4.595569 6.582404 45 H 7.974337 6.750568 7.385406 9.197520 11.157813 46 H 5.407401 4.835875 4.356393 5.888402 9.426285 47 H 9.672782 8.510438 8.749157 10.620540 13.244715 48 H 7.710279 7.102985 6.418268 7.943944 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129871 0.000000 43 H 10.389995 7.450785 0.000000 44 H 5.499782 4.153195 9.282436 0.000000 45 H 11.556350 9.167836 2.261204 10.224042 0.000000 46 H 8.355384 8.021488 4.768568 7.681404 4.279781 47 H 13.081440 11.122972 4.704109 11.483401 2.451530 48 H 10.377527 10.221779 6.322812 9.308837 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695463392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297133918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000334 -0.000003496 -0.000002179 2 9 0.000000173 -0.000003747 -0.000001573 3 9 0.000000421 -0.000000413 -0.000001639 4 8 0.000000147 0.000001411 0.000000401 5 7 -0.000001025 -0.000001962 0.000002981 6 7 0.000000445 0.000000291 -0.000001313 7 7 -0.000000995 -0.000000416 0.000003877 8 7 -0.000001306 -0.000002792 0.000004833 9 7 -0.000000284 0.000005624 0.000001930 10 6 -0.000000013 -0.000000409 -0.000000179 11 6 0.000000422 -0.000000580 -0.000002129 12 6 -0.000000392 -0.000001945 0.000001353 13 6 0.000000052 -0.000000437 -0.000000633 14 6 0.000000942 0.000000979 -0.000003549 15 6 0.000000460 -0.000001089 -0.000001568 16 6 0.000000021 -0.000002167 -0.000001035 17 6 0.000000313 0.000001315 -0.000000316 18 6 0.000000003 -0.000000692 -0.000001081 19 6 0.000000580 -0.000002112 -0.000001419 20 6 0.000000117 0.000001296 -0.000000779 21 6 -0.000000866 -0.000003299 0.000003437 22 6 0.000000291 -0.000002487 -0.000001270 23 6 0.000000239 -0.000000407 -0.000001370 24 6 0.000000212 0.000000744 -0.000000359 25 6 -0.000001450 -0.000000349 0.000005244 26 6 0.000000189 0.000000102 -0.000000232 27 6 0.000000101 0.000002748 -0.000000146 28 6 -0.000000075 0.000001324 0.000000409 29 6 -0.000000012 0.000003918 0.000000747 30 6 -0.000000035 0.000003346 0.000000652 31 6 -0.000000127 0.000004588 0.000001367 32 1 0.000000661 -0.000002047 -0.000002795 33 1 -0.000000468 -0.000001732 0.000001759 34 1 -0.000000362 -0.000003443 0.000000460 35 1 0.000000813 0.000002338 -0.000002780 36 1 0.000001019 0.000001368 -0.000003673 37 1 0.000001253 0.000000767 -0.000004808 38 1 -0.000000495 0.000001556 0.000001826 39 1 0.000000143 0.000002683 0.000000008 40 1 0.000000349 -0.000003501 -0.000002013 41 1 0.000000246 0.000002685 -0.000000671 42 1 -0.000000896 -0.000004521 0.000002667 43 1 0.000000186 -0.000003479 -0.000001332 44 1 -0.000001542 0.000000369 0.000006099 45 1 0.000000119 -0.000001391 -0.000000715 46 1 0.000000165 0.000003170 0.000000059 47 1 -0.000000026 0.000000837 0.000000369 48 1 -0.000000045 0.000005454 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000063 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= -1.82D-11 DEPred=-2.86D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00146 0.00301 0.00318 0.00355 0.00608 Eigenvalues --- 0.00854 0.00956 0.01137 0.01532 0.01592 Eigenvalues --- 0.01821 0.01862 0.01933 0.02107 0.02121 Eigenvalues --- 0.02180 0.02186 0.02204 0.02223 0.02227 Eigenvalues --- 0.02241 0.02249 0.02255 0.02284 0.02292 Eigenvalues --- 0.02312 0.02317 0.02325 0.02334 0.02428 Eigenvalues --- 0.02529 0.02671 0.03020 0.03165 0.04102 Eigenvalues --- 0.04942 0.05223 0.05559 0.05608 0.05681 Eigenvalues --- 0.05767 0.05973 0.06204 0.06395 0.06857 Eigenvalues --- 0.07864 0.08466 0.08549 0.09402 0.12913 Eigenvalues --- 0.14967 0.15419 0.15572 0.15994 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16015 Eigenvalues --- 0.16036 0.16143 0.16185 0.17053 0.17395 Eigenvalues --- 0.18102 0.19832 0.20845 0.22051 0.22191 Eigenvalues --- 0.22377 0.23033 0.23282 0.24047 0.24201 Eigenvalues --- 0.24621 0.24930 0.24934 0.25072 0.25219 Eigenvalues --- 0.25283 0.25746 0.25952 0.26244 0.27867 Eigenvalues --- 0.28808 0.28849 0.29872 0.31264 0.32491 Eigenvalues --- 0.33474 0.33746 0.34389 0.34925 0.34979 Eigenvalues --- 0.35036 0.35288 0.35320 0.35432 0.35885 Eigenvalues --- 0.35929 0.35964 0.36004 0.36053 0.36150 Eigenvalues --- 0.36217 0.36250 0.36554 0.36637 0.36697 Eigenvalues --- 0.37375 0.41476 0.42357 0.42931 0.43727 Eigenvalues --- 0.44181 0.44505 0.45195 0.46231 0.47098 Eigenvalues --- 0.47117 0.47535 0.47917 0.48219 0.48438 Eigenvalues --- 0.49285 0.49716 0.50183 0.51327 0.53284 Eigenvalues --- 0.53970 0.54364 0.55685 0.57417 0.62059 Eigenvalues --- 0.65364 0.66035 1.29035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.14877748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55453 0.44547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44483 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.902884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591612 2.605001 2 9 0 -3.552943 -0.920461 1.743594 3 9 0 -6.929924 -0.948424 -1.487233 4 8 0 -0.781897 0.294412 -1.226491 5 7 0 -2.161055 1.985834 0.795432 6 7 0 1.557124 -1.052896 0.243441 7 7 0 -1.950194 2.721885 -0.316280 8 7 0 -3.767416 3.465815 0.787342 9 7 0 8.635615 0.817396 -1.739850 10 6 0 -1.499675 -0.194221 -0.122509 11 6 0 -0.867839 -1.558421 0.270550 12 6 0 -1.360722 0.809224 1.041898 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485086 -0.938211 15 6 0 0.485779 -1.379690 0.890911 16 6 0 -3.928624 -0.755500 0.453833 17 6 0 -3.409841 -0.237386 -1.795167 18 6 0 2.648442 -0.944550 1.073024 19 6 0 -5.262025 -0.945826 0.152878 20 6 0 -4.739059 -0.419185 -2.150577 21 6 0 -3.254292 2.433113 1.428333 22 6 0 2.387833 -1.199246 2.391995 23 6 0 -5.642917 -0.770318 -1.165501 24 6 0 3.942550 -0.573192 0.491532 25 6 0 -2.938429 3.596715 -0.272036 26 6 0 5.117091 -0.566006 1.250332 27 6 0 4.007932 -0.215490 -0.858620 28 6 0 6.324077 -0.208062 0.682064 29 6 0 5.210734 0.143262 -1.437238 30 6 0 6.377869 0.149752 -0.668845 31 6 0 7.623599 0.518317 -1.260302 32 1 0 -1.528121 -1.995594 1.020877 33 1 0 -0.314389 1.100778 1.115770 34 1 0 -1.681948 0.381178 1.986600 35 1 0 -0.089569 -2.061804 -1.669585 36 1 0 -1.750881 -2.614197 -1.399434 37 1 0 -0.400402 -3.461565 -0.634115 38 1 0 -1.004132 1.236122 -1.314558 39 1 0 -2.679875 0.031763 -2.543816 40 1 0 -5.973355 -1.216769 0.917392 41 1 0 -5.075837 -0.292626 -3.168446 42 1 0 -3.625303 1.984707 2.334760 43 1 0 3.061753 -1.176699 3.230775 44 1 0 -3.056504 4.353971 -1.028585 45 1 0 5.093234 -0.849729 2.293126 46 1 0 3.098797 -0.222836 -1.441275 47 1 0 7.227961 -0.206440 1.273757 48 1 0 5.254348 0.419881 -2.480744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532007 4.239813 6.277807 0.000000 5 N 4.945818 3.359005 6.046697 2.975090 0.000000 6 N 2.557870 5.327362 8.662340 3.073591 4.833574 7 N 5.861027 4.480912 6.296031 2.843594 1.349866 8 N 7.011080 4.494422 5.887330 4.798608 2.184217 9 N 9.332587 12.795135 15.667417 9.445983 11.151726 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549691 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824994 14 C 3.953193 4.167447 6.369390 2.794422 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237581 9.914637 4.311614 5.638747 19 C 6.511297 2.334948 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787851 3.381573 5.783216 4.211279 1.340071 22 C 1.711849 5.982556 10.096134 5.037027 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607278 11.057441 5.101445 6.625328 25 C 6.977953 4.984502 6.169848 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455465 7.725945 27 C 4.959937 8.027162 10.980394 4.830921 6.755599 28 C 6.070184 9.959412 13.450744 7.374952 8.764902 29 C 6.275320 9.383562 12.189744 5.998240 7.919796 30 C 6.752023 10.275517 13.378083 7.182907 8.855989 31 C 8.175698 11.662271 14.629008 8.408546 10.105400 32 H 2.792025 2.403775 6.047036 3.294182 4.037722 33 H 3.250917 3.868824 7.398659 2.520908 2.072708 34 H 3.180732 2.292147 6.432465 3.337899 2.055079 35 H 4.378751 4.994739 6.932772 2.495477 5.172112 36 H 4.823062 3.999349 5.441047 3.070642 5.113312 37 H 3.908742 4.695661 7.048287 3.821494 5.900650 38 H 5.136574 4.527646 6.317996 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325220 3.903606 40 H 6.927742 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646000 2.965588 5.842209 4.860510 2.124513 43 H 2.444681 6.784657 11.051937 6.066715 6.573450 44 H 7.932851 5.979218 6.582487 4.657577 3.120406 45 H 4.431689 8.663911 12.603855 6.943624 7.931470 46 H 4.881840 7.407815 10.055041 3.920901 6.127571 47 H 6.771004 10.814734 14.443660 8.405945 9.653418 48 H 7.094601 9.859510 12.301049 6.166454 8.256739 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004663 2.252489 0.000000 9 N 7.585280 10.849562 12.931976 0.000000 10 C 3.196133 2.957058 4.400721 10.313257 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552303 2.418760 3.593668 10.376172 1.543390 13 C 4.629818 3.287478 4.147085 11.734627 1.526369 14 C 2.979506 5.374466 6.881616 10.003654 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497831 4.074244 4.237536 12.850928 2.558710 17 C 5.430628 3.615931 4.528896 12.091677 2.539367 18 C 1.375108 6.043208 7.790774 6.845653 4.381685 19 C 6.820591 4.963914 4.700955 14.136329 3.846561 20 C 6.765711 4.583528 4.966758 13.437997 3.828483 21 C 6.058545 2.197211 1.319333 12.410392 3.519471 22 C 2.308199 6.444262 7.888269 7.757176 4.737671 23 C 7.342040 5.152946 5.027516 14.378011 4.311168 24 C 2.445797 6.799598 8.708884 5.379374 5.489852 25 C 6.488035 1.320565 1.351530 11.993231 4.057533 26 C 3.731522 7.950536 9.767517 4.820270 6.767902 27 C 2.814648 6.664952 8.758837 4.822745 5.556622 28 C 4.861067 8.834300 10.739957 3.501491 7.865025 29 C 4.195752 7.693162 9.828290 3.503690 6.846312 30 C 5.051555 8.723349 10.772352 2.586546 7.903955 31 C 6.444538 9.869368 11.943024 1.159134 9.221519 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983594 2.711940 4.198173 9.398801 2.148316 34 H 3.948007 3.294560 3.911826 10.978562 2.193774 35 H 2.718301 5.308205 7.079380 9.188230 2.805300 36 H 4.009937 5.448552 6.768673 10.943995 2.747712 37 H 3.225477 6.382628 7.832363 10.058915 3.485065 38 H 3.771869 2.024620 4.126166 9.658206 1.926766 39 H 5.186275 3.568067 4.906329 11.371187 2.703085 40 H 7.562353 5.763746 5.177806 14.987354 4.705402 41 H 7.497676 5.195360 5.611247 13.830291 4.698548 42 H 6.360677 3.221403 2.146713 12.972863 3.912057 43 H 3.347149 7.273251 8.611669 7.729908 5.745990 44 H 7.220653 2.096426 2.142850 12.235968 4.891906 45 H 4.092256 8.317169 9.970076 5.620736 7.052051 46 H 2.429820 5.952253 8.106649 5.641594 4.783922 47 H 5.825498 9.764315 11.602602 3.480167 8.838627 48 H 4.822833 7.866992 10.067290 3.484238 7.180197 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376081 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869309 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121451 21 C 4.792491 2.524273 3.430220 5.995456 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508055 6.981464 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145262 6.625463 8.270997 6.570163 4.715964 27 C 5.181856 5.786575 6.988446 5.292991 4.101436 28 C 7.329151 7.760185 9.367132 7.627593 5.958359 29 C 6.539214 7.055044 8.251941 6.554664 5.483143 30 C 7.503373 7.952819 9.363892 7.625707 6.284008 31 C 8.874732 9.279158 10.659615 8.923501 7.692764 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157657 5.039498 3.415598 5.665196 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750656 6.231084 5.504986 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007646 45 H 6.334622 6.780209 8.538491 6.894194 4.845173 46 H 4.521984 5.207553 6.144331 4.512483 3.688532 47 H 8.268993 8.651636 10.348435 8.608260 6.854203 48 H 6.997462 7.504648 8.500755 6.866475 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188879 6.810075 4.132192 4.811314 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707101 1.466546 9.218338 9.076057 25 C 4.522073 4.152407 7.324302 5.119993 4.785252 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062448 7.476694 2.472041 9.353536 8.844236 28 C 10.269842 10.044236 3.769026 11.621622 11.421971 29 C 9.376129 8.636395 3.748345 10.648628 9.991176 30 C 10.406906 9.859906 4.259135 11.720182 11.229663 31 C 11.747967 11.072216 5.686526 13.045310 12.430078 32 H 2.760758 3.816053 4.307098 3.974603 4.780514 33 H 4.116628 4.454891 3.600494 5.440115 5.705876 34 H 2.947705 4.203569 4.620005 4.235614 5.206030 35 H 4.577519 3.790578 4.033220 5.596525 4.954525 36 H 3.410559 2.925403 5.315526 4.185841 3.783054 37 H 4.577638 4.560712 4.306407 5.530252 5.511777 38 H 3.955555 2.861756 4.878235 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337458 4.694722 7.037926 4.003435 5.209357 43 H 7.533538 8.247662 2.209210 8.877614 9.507127 44 H 5.391182 4.668303 8.064582 5.860719 5.183906 45 H 9.207920 9.454701 2.733980 10.574558 10.798419 46 H 7.297932 6.518269 2.654316 8.542096 7.872335 47 H 11.200140 11.071679 4.642962 12.561959 12.449133 48 H 9.711861 8.716088 4.613208 10.926813 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855572 2.533940 9.729635 0.000000 25 C 2.084465 7.646396 5.213780 8.082019 0.000000 26 C 8.894181 3.025431 11.029767 1.398348 9.194414 27 C 8.061337 3.762844 9.671654 1.398261 7.945371 28 C 9.963828 4.404580 12.121822 2.416876 10.058859 29 C 9.225594 4.943089 10.895421 2.416971 8.927087 30 C 10.118815 5.206623 12.066171 2.792830 9.941450 31 C 11.367661 6.610790 13.329292 4.220241 11.045798 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771056 6.090846 4.616642 3.878311 34 H 2.644687 4.384655 5.191431 5.897544 4.125513 35 H 6.310060 4.835076 5.723785 4.810860 6.487525 36 H 5.977612 5.788435 4.313068 6.336925 6.423139 37 H 6.866267 4.695710 5.916853 5.335824 7.509461 38 H 3.744257 5.583456 5.056317 5.568235 3.225021 39 H 4.677008 7.180479 3.364922 7.309981 4.235176 40 H 4.579957 8.490243 2.155678 9.945889 5.813359 41 H 5.646065 9.351301 2.135780 9.736809 5.299498 42 H 1.077184 6.804310 4.890067 8.198338 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429552 44 H 3.124942 8.495846 5.741656 8.693357 1.076915 45 H 9.011443 2.729675 11.279775 2.155525 9.531974 46 H 7.459924 4.019056 8.763182 2.137852 7.239074 47 H 10.810586 5.065862 13.112110 3.397103 10.963984 48 H 9.577627 5.880652 11.040689 3.397268 9.060478 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111396 8.060216 7.485266 8.364350 33 H 5.683067 4.930846 6.780147 6.161304 6.991110 34 H 6.904069 6.389525 8.132985 7.699892 8.489146 35 H 6.154075 4.566843 7.078239 5.745390 6.907982 36 H 7.641033 6.261806 8.679117 7.487930 8.616830 37 H 6.509849 5.479126 7.585264 6.717487 7.680350 38 H 6.877187 5.237924 7.731417 6.311414 7.489398 39 H 8.691695 6.901289 9.567390 7.968604 9.250522 40 H 11.114510 10.187388 12.340976 11.509900 12.527420 41 H 11.112880 9.373159 12.032938 10.440336 11.731627 42 H 9.171236 8.561824 10.321327 9.782353 10.604346 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808531 8.415172 10.570419 9.286780 10.335002 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306422 3.327111 0.000000 34 H 9.856693 2.570083 1.773806 0.000000 35 H 8.143556 3.051623 4.220269 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521310 1.771463 37 H 8.978651 2.481899 4.887174 4.824643 1.768657 38 H 8.657710 4.021543 2.529933 3.476781 3.440754 39 H 10.394504 4.259547 4.486746 4.652162 3.443398 40 H 13.879122 4.514131 6.118355 4.702426 6.482705 41 H 12.867568 5.747765 6.554957 6.208622 5.499040 42 H 11.900108 4.686924 3.637227 2.543453 6.701526 43 H 6.622182 5.159573 4.588952 5.145644 5.893028 44 H 11.350354 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839149 5.867966 6.892907 6.635786 46 H 4.588670 5.532923 4.465454 5.913602 3.687765 47 H 2.665194 8.940581 7.656424 8.957674 8.102585 48 H 2.666931 8.006108 6.664036 8.250507 5.947620 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028818 4.587624 2.402013 0.000000 40 H 5.014954 6.205166 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727869 2.497203 4.284116 42 H 6.213500 6.991144 4.555045 5.339319 4.215653 43 H 6.831302 5.669613 6.558444 8.232410 9.326657 44 H 7.099122 8.263963 3.743660 4.595569 6.582400 45 H 7.974350 6.750590 7.385393 9.197513 11.157811 46 H 5.407379 4.835832 4.356449 5.888418 9.426301 47 H 9.672789 8.510449 8.749155 10.620537 13.244716 48 H 7.710259 7.102948 6.418319 7.943960 11.844292 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389994 7.450775 0.000000 44 H 5.499779 4.153195 9.282431 0.000000 45 H 11.556345 9.167804 2.261196 10.224015 0.000000 46 H 8.355395 8.021547 4.768573 7.681485 4.279781 47 H 13.081438 11.122958 4.704105 11.483394 2.451529 48 H 10.377539 10.221838 6.322816 9.308925 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687612840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289283514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000361 -0.000003454 -0.000002091 2 9 0.000000185 -0.000003801 -0.000001363 3 9 0.000000396 -0.000000418 -0.000001654 4 8 -0.000000078 0.000001489 0.000000530 5 7 -0.000000625 -0.000002004 0.000002740 6 7 0.000000358 0.000000232 -0.000001221 7 7 -0.000001118 -0.000000194 0.000003958 8 7 -0.000001371 -0.000002392 0.000004724 9 7 -0.000000188 0.000005670 0.000001880 10 6 0.000000045 -0.000000364 -0.000000222 11 6 0.000000540 -0.000000702 -0.000002117 12 6 -0.000000393 -0.000001993 0.000001222 13 6 0.000000150 -0.000000388 -0.000000641 14 6 0.000000927 0.000001055 -0.000003438 15 6 0.000000345 -0.000001115 -0.000001774 16 6 0.000000231 -0.000002082 -0.000001190 17 6 0.000000122 0.000001307 -0.000000430 18 6 0.000000313 -0.000000558 -0.000000982 19 6 0.000000266 -0.000002152 -0.000001537 20 6 0.000000277 0.000001332 -0.000000729 21 6 -0.000001085 -0.000003218 0.000003444 22 6 0.000000267 -0.000002530 -0.000001475 23 6 0.000000345 -0.000000385 -0.000001381 24 6 0.000000113 0.000000732 -0.000000396 25 6 -0.000001310 -0.000000760 0.000005140 26 6 0.000000052 0.000000078 -0.000000364 27 6 0.000000084 0.000002692 0.000000169 28 6 -0.000000023 0.000001322 0.000000303 29 6 -0.000000043 0.000003968 0.000000695 30 6 -0.000000046 0.000003285 0.000000831 31 6 -0.000000154 0.000004584 0.000001387 32 1 0.000000621 -0.000002021 -0.000002797 33 1 -0.000000533 -0.000001710 0.000001706 34 1 -0.000000319 -0.000003461 0.000000608 35 1 0.000000829 0.000002354 -0.000002804 36 1 0.000001011 0.000001356 -0.000003696 37 1 0.000001271 0.000000754 -0.000004821 38 1 -0.000000401 0.000001490 0.000001858 39 1 0.000000113 0.000002645 0.000000041 40 1 0.000000336 -0.000003505 -0.000001959 41 1 0.000000278 0.000002663 -0.000000582 42 1 -0.000000952 -0.000004716 0.000002837 43 1 0.000000173 -0.000003496 -0.000001333 44 1 -0.000001568 0.000000327 0.000006201 45 1 0.000000126 -0.000001426 -0.000000726 46 1 0.000000146 0.000003207 0.000000038 47 1 -0.000000046 0.000000818 0.000000328 48 1 -0.000000027 0.000005488 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000028 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-1.90D-11 R=-3.11D-01 Trust test=-3.11D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00170 0.00272 0.00331 0.00389 0.00607 Eigenvalues --- 0.00841 0.00963 0.01137 0.01533 0.01587 Eigenvalues --- 0.01807 0.01863 0.01934 0.02109 0.02121 Eigenvalues --- 0.02180 0.02187 0.02205 0.02223 0.02228 Eigenvalues --- 0.02241 0.02248 0.02255 0.02284 0.02292 Eigenvalues --- 0.02310 0.02317 0.02324 0.02334 0.02427 Eigenvalues --- 0.02529 0.02661 0.03018 0.03153 0.04095 Eigenvalues --- 0.04940 0.05172 0.05576 0.05624 0.05681 Eigenvalues --- 0.05766 0.05978 0.06230 0.06409 0.06873 Eigenvalues --- 0.07912 0.08462 0.08549 0.09411 0.12923 Eigenvalues --- 0.14809 0.15457 0.15588 0.15993 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16038 0.16141 0.16183 0.17040 0.17399 Eigenvalues --- 0.18058 0.19640 0.20887 0.22014 0.22126 Eigenvalues --- 0.22402 0.22997 0.23255 0.24029 0.24211 Eigenvalues --- 0.24609 0.24919 0.24935 0.25058 0.25224 Eigenvalues --- 0.25261 0.25719 0.25935 0.26202 0.27848 Eigenvalues --- 0.28695 0.28797 0.29869 0.31284 0.32425 Eigenvalues --- 0.33472 0.33775 0.34396 0.34907 0.34979 Eigenvalues --- 0.35029 0.35251 0.35318 0.35431 0.35884 Eigenvalues --- 0.35931 0.35961 0.36005 0.36054 0.36150 Eigenvalues --- 0.36189 0.36249 0.36564 0.36630 0.36692 Eigenvalues --- 0.37367 0.41460 0.42333 0.42930 0.43677 Eigenvalues --- 0.44051 0.44729 0.45084 0.46236 0.47103 Eigenvalues --- 0.47160 0.47557 0.47945 0.48216 0.48439 Eigenvalues --- 0.49215 0.49695 0.50222 0.51287 0.53257 Eigenvalues --- 0.53927 0.54256 0.55836 0.57397 0.62074 Eigenvalues --- 0.65414 0.66040 1.29017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.17226136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70179546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 0.00001 0.00001 -2.87138 D6 -0.79459 0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 0.00000 0.00000 0.00001 0.00001 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 -0.00001 -0.00001 -1.01601 D11 1.05723 -0.00000 0.00000 -0.00001 -0.00001 1.05722 D12 3.12678 0.00000 0.00000 -0.00001 -0.00001 3.12677 D13 1.96304 -0.00000 0.00000 -0.00001 -0.00001 1.96303 D14 -2.24692 -0.00000 0.00000 -0.00001 -0.00001 -2.24694 D15 -0.17737 -0.00000 0.00000 -0.00001 -0.00001 -0.17739 D16 -0.02223 0.00000 0.00000 -0.00000 -0.00000 -0.02224 D17 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00001 0.00001 -3.01437 D19 0.13161 0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 0.00000 0.00000 0.00000 0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 -0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 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0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D49 0.11021 0.00000 0.00000 0.00000 0.00000 0.11021 D50 1.19110 0.00000 0.00000 0.00000 0.00000 1.19110 D51 -1.94835 0.00000 0.00000 0.00000 0.00000 -1.94835 D52 -0.92965 -0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 -0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05300 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85418 0.00000 0.00000 0.00001 0.00001 1.85419 D64 -1.27730 0.00000 0.00000 0.00001 0.00001 -1.27729 D65 -2.27059 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D87 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03550 0.00000 0.00000 0.00004 0.00004 -3.03546 D90 0.10634 0.00000 0.00000 0.00004 0.00004 0.10638 D91 0.11189 0.00000 0.00000 0.00004 0.00004 0.11193 D92 -3.02946 0.00000 0.00000 0.00004 0.00004 -3.02942 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00001 0.00001 0.01256 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000030 0.000004 NO Predicted change in Energy=-8.052242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591627 2.605007 2 9 0 -3.552941 -0.920445 1.743602 3 9 0 -6.929926 -0.948419 -1.487220 4 8 0 -0.781895 0.294396 -1.226496 5 7 0 -2.161042 1.985837 0.795416 6 7 0 1.557121 -1.052901 0.243447 7 7 0 -1.950173 2.721883 -0.316298 8 7 0 -3.767403 3.465817 0.787307 9 7 0 8.635599 0.817435 -1.739845 10 6 0 -1.499672 -0.194228 -0.122509 11 6 0 -0.867841 -1.558428 0.270558 12 6 0 -1.360713 0.809225 1.041890 13 6 0 -2.968093 -0.399482 -0.485016 14 6 0 -0.773114 -2.485100 -0.938199 15 6 0 0.485777 -1.379698 0.890917 16 6 0 -3.928623 -0.755492 0.453840 17 6 0 -3.409841 -0.237396 -1.795164 18 6 0 2.648440 -0.944557 1.073028 19 6 0 -5.262026 -0.945816 0.152889 20 6 0 -4.739061 -0.419193 -2.150572 21 6 0 -3.254284 2.433118 1.428307 22 6 0 2.387834 -1.199260 2.391999 23 6 0 -5.642918 -0.770315 -1.165491 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938409 3.596712 -0.272065 26 6 0 5.117096 -0.566052 1.250322 27 6 0 4.007915 -0.215437 -0.858602 28 6 0 6.324079 -0.208099 0.682054 29 6 0 5.210714 0.143326 -1.437220 30 6 0 6.377858 0.149771 -0.668841 31 6 0 7.623586 0.518347 -1.260298 32 1 0 -1.528126 -1.995594 1.020886 33 1 0 -0.314379 1.100775 1.115758 34 1 0 -1.681939 0.381187 1.986597 35 1 0 -0.089573 -2.061823 -1.669575 36 1 0 -1.750887 -2.614210 -1.399421 37 1 0 -0.400410 -3.461578 -0.634098 38 1 0 -1.004122 1.236107 -1.314566 39 1 0 -2.679875 0.031744 -2.543816 40 1 0 -5.973355 -1.216751 0.917405 41 1 0 -5.075839 -0.292640 -3.168440 42 1 0 -3.625302 1.984714 2.334732 43 1 0 3.061755 -1.176712 3.230778 44 1 0 -3.056478 4.353965 -1.028618 45 1 0 5.093248 -0.849822 2.293104 46 1 0 3.098773 -0.222749 -1.441247 47 1 0 7.227970 -0.206514 1.273735 48 1 0 5.254319 0.419988 -2.480715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945831 3.359004 6.046697 2.975088 0.000000 6 N 2.557870 5.327358 8.662338 3.073586 4.833563 7 N 5.861038 4.480915 6.296040 2.843594 1.349866 8 N 7.011095 4.494416 5.887317 4.798601 2.184217 9 N 9.332587 12.795122 15.667407 9.445967 11.151689 10 C 3.793000 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549703 2.879240 6.364107 2.397009 1.444192 13 C 4.968304 2.362242 4.123332 2.410544 2.824993 14 C 3.953188 4.167450 6.369392 2.794420 4.992098 15 C 1.745063 4.153219 7.799628 2.982116 4.282708 16 C 5.203667 1.353452 3.579491 3.718560 3.279619 17 C 6.194921 3.606923 3.604356 2.740855 3.635020 18 C 2.534962 6.237578 9.914635 4.311614 5.638740 19 C 6.511299 2.334948 2.339200 4.848958 4.315499 20 C 7.345609 4.101550 2.349470 4.125807 4.594474 21 C 5.787867 3.381566 5.783204 4.211273 1.340071 22 C 1.711849 5.982555 10.096134 5.037032 5.778078 23 C 7.454660 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057437 5.101439 6.625312 25 C 6.977966 4.984502 6.169849 4.057928 2.082963 26 C 4.699759 8.691286 12.360060 6.455470 7.725954 27 C 4.959935 8.027145 10.980383 4.830896 6.755547 28 C 6.070185 9.959410 13.450743 7.374953 8.764900 29 C 6.275319 9.383543 12.189732 5.998216 7.919741 30 C 6.752023 10.275506 13.378076 7.182894 8.855959 31 C 8.175697 11.662259 14.628999 8.408532 10.105366 32 H 2.792024 2.403777 6.047035 3.294182 4.037723 33 H 3.250933 3.868824 7.398659 2.520907 2.072707 34 H 3.180743 2.292148 6.432467 3.337899 2.055079 35 H 4.378748 4.994741 6.932774 2.495475 5.172109 36 H 4.823058 3.999354 5.441049 3.070641 5.113313 37 H 3.908733 4.695665 7.048288 3.821493 5.900650 38 H 5.136582 4.527647 6.318000 0.971577 2.520433 39 H 6.388164 4.477818 4.487767 2.325219 3.903606 40 H 6.927743 2.574646 2.601779 5.816453 4.980480 41 H 8.293887 5.180879 2.587313 4.749075 5.422145 42 H 5.646015 2.965573 5.842186 4.860503 2.124512 43 H 2.444682 6.784657 11.051938 6.066720 6.573455 44 H 7.932864 5.979220 6.582491 4.657573 3.120407 45 H 4.431691 8.663921 12.603860 6.943639 7.931503 46 H 4.881837 7.407789 10.055025 3.920860 6.127492 47 H 6.771006 10.814737 14.443661 8.405951 9.653431 48 H 7.094599 9.859485 12.301032 6.166418 8.256663 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585279 10.849515 12.931933 0.000000 10 C 3.196127 2.957061 4.400715 10.313243 0.000000 11 C 2.477243 4.453864 5.823875 10.000091 1.553948 12 C 3.552292 2.418759 3.593668 10.376145 1.543390 13 C 4.629814 3.287483 4.147076 11.734614 1.526369 14 C 2.979509 5.374467 6.881609 10.003662 2.537978 15 C 1.293751 4.920791 6.448200 8.841261 2.524754 16 C 5.497827 4.074250 4.237528 12.850916 2.558710 17 C 5.430625 3.615938 4.528884 12.091665 2.539366 18 C 1.375108 6.043199 7.790769 6.845652 4.381682 19 C 6.820589 4.963921 4.700945 14.136318 3.846561 20 C 6.765708 4.583537 4.966744 13.437986 3.828483 21 C 6.058534 2.197211 1.319333 12.410356 3.519466 22 C 2.308199 6.444264 7.888277 7.757175 4.737673 23 C 7.342038 5.152954 5.027503 14.378000 4.311168 24 C 2.445796 6.799578 8.708868 5.379374 5.489845 25 C 6.488022 1.320565 1.351530 11.993182 4.057531 26 C 3.731520 7.950541 9.767531 4.820270 6.767905 27 C 2.814649 6.664890 8.758780 4.822745 5.556600 28 C 4.861065 8.834294 10.739960 3.501491 7.865024 29 C 4.195753 7.693096 9.828227 3.503690 6.846291 30 C 5.051554 8.723311 10.772319 2.586546 7.903943 31 C 6.444537 9.869325 11.942985 1.159134 9.221506 32 H 3.318408 4.921460 5.907278 10.901196 2.133795 33 H 2.983581 2.711936 4.198175 9.398769 2.148315 34 H 3.947998 3.294561 3.911828 10.978537 2.193775 35 H 2.718304 5.308204 7.079372 9.188237 2.805300 36 H 4.009940 5.448555 6.768666 10.944002 2.747713 37 H 3.225483 6.382629 7.832358 10.058931 3.485065 38 H 3.771860 2.024619 4.126160 9.658177 1.926766 39 H 5.186272 3.568073 4.906318 11.371175 2.703085 40 H 7.562350 5.763753 5.177797 14.987342 4.705402 41 H 7.497674 5.195368 5.611233 13.830281 4.698547 42 H 6.360667 3.221403 2.146714 12.972834 3.912049 43 H 3.347148 7.273253 8.611679 7.729907 5.745992 44 H 7.220640 2.096426 2.142850 12.235913 4.891905 45 H 4.092252 8.317201 9.970120 5.620737 7.052062 46 H 2.429822 5.952161 8.106562 5.641594 4.783888 47 H 5.825496 9.764324 11.602623 3.480167 8.838631 48 H 4.822834 7.866901 10.067200 3.484238 7.180167 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858309 4.479687 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376075 5.854063 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869312 5.811211 20 C 4.705960 4.807708 2.431211 4.633201 6.121450 21 C 4.792487 2.524273 3.430209 5.995450 5.367905 22 C 3.902427 4.461884 6.132114 4.768144 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915215 5.508042 6.981458 5.285544 3.572003 25 C 5.581859 3.462034 4.001974 6.490044 6.151604 26 C 6.145260 6.625469 8.270999 6.570155 4.715962 27 C 5.181856 5.786534 6.988429 5.293009 4.101436 28 C 7.329149 7.760184 9.367131 7.627588 5.958358 29 C 6.539213 7.055003 8.251922 6.554681 5.483142 30 C 7.503371 7.952796 9.363882 7.625713 6.284007 31 C 8.874731 9.279133 10.659603 8.923508 7.692763 32 H 1.090909 2.809890 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714710 1.085759 2.893529 4.194758 3.000037 35 H 2.150168 4.148585 3.528801 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421213 2.687097 3.747319 3.731808 39 H 3.705781 3.898968 2.123131 3.542350 4.879642 40 H 5.157657 5.039498 3.415598 5.665199 6.461241 41 H 5.579979 5.722163 3.413908 5.319238 6.970771 42 H 4.941484 2.860346 3.750640 6.231075 5.504983 43 H 4.934606 5.319154 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210737 7.007644 45 H 6.334619 6.780235 8.538500 6.894175 4.845171 46 H 4.521984 5.207490 6.144305 4.512516 3.688532 47 H 8.268991 8.651645 10.348438 8.608249 6.854202 48 H 6.997462 7.504592 8.500730 6.866501 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740131 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401699 4.188868 6.810070 4.132180 4.811300 22 C 6.622010 7.215993 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707097 1.466545 9.218333 9.076053 25 C 4.522073 4.152405 7.324294 5.119994 4.785251 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062432 7.476680 2.472041 9.353522 8.844224 28 C 10.269840 10.044235 3.769025 11.621620 11.421969 29 C 9.376111 8.636379 3.748344 10.648613 9.991162 30 C 10.406896 9.859897 4.259134 11.720173 11.229654 31 C 11.747956 11.072205 5.686526 13.045300 12.430068 32 H 2.760758 3.816052 4.307098 3.974602 4.780511 33 H 4.116628 4.454891 3.600487 5.440116 5.705876 34 H 2.947707 4.203570 4.619998 4.235616 5.206031 35 H 4.577521 3.790578 4.033221 5.596527 4.954526 36 H 3.410563 2.925403 5.315527 4.185845 3.783055 37 H 4.577641 4.560712 4.306409 5.530255 5.511777 38 H 3.955557 2.861760 4.878229 5.004393 4.169975 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079579 42 H 3.337438 4.694704 7.037923 4.003413 5.209336 43 H 7.533538 8.247664 2.209210 8.877615 9.507128 44 H 5.391184 4.668303 8.064573 5.860723 5.183908 45 H 9.207928 9.454709 2.733979 10.574565 10.798425 46 H 7.297908 6.518246 2.654315 8.542075 7.872317 47 H 11.200142 11.071681 4.642961 12.561961 12.449134 48 H 9.711837 8.716065 4.613207 10.926792 10.033985 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763963 8.793902 0.000000 24 C 7.855559 2.533940 9.729630 0.000000 25 C 2.084465 7.646400 5.213781 8.082000 0.000000 26 C 8.894194 3.025434 11.029767 1.398347 9.194423 27 C 8.061286 3.762842 9.671642 1.398261 7.945308 28 C 9.963832 4.404581 12.121820 2.416876 10.058857 29 C 9.225540 4.943087 10.895407 2.416971 8.927019 30 C 10.118788 5.206623 12.066163 2.792830 9.941412 31 C 11.367629 6.610790 13.329282 4.220241 11.045753 32 H 4.770650 4.224788 4.817995 5.677295 5.910542 33 H 3.242817 3.771062 6.090846 4.616626 3.878309 34 H 2.644688 4.384656 5.191433 5.897531 4.125514 35 H 6.310053 4.835075 5.723787 4.810863 6.487520 36 H 5.977605 5.788434 4.313070 6.336927 6.423137 37 H 6.866262 4.695706 5.916854 5.335830 7.509458 38 H 3.744251 5.583458 5.056321 5.568222 3.225016 39 H 4.676997 7.180481 3.364923 7.309977 4.235173 40 H 4.579946 8.490242 2.155679 9.945884 5.813360 41 H 5.646052 9.351302 2.135780 9.736806 5.299496 42 H 1.077185 6.804320 4.890044 8.198328 3.140979 43 H 7.494806 1.076210 9.760311 2.939979 8.429558 44 H 3.124942 8.495849 5.741659 8.693336 1.076914 45 H 9.011484 2.729680 11.279781 2.155525 9.532012 46 H 7.459846 4.019052 8.763163 2.137852 7.238980 47 H 10.810606 5.065864 13.112111 3.397103 10.963999 48 H 9.577550 5.880650 11.040670 3.397268 9.060380 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448243 1.427412 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683075 4.930795 6.780146 6.161255 6.991083 34 H 6.904073 6.389488 8.132983 7.699854 8.489124 35 H 6.154066 4.566862 7.078233 5.745408 6.907987 36 H 7.641026 6.261821 8.679112 7.487945 8.616835 37 H 6.509837 5.479158 7.585258 6.717518 7.680363 38 H 6.877190 5.237882 7.731413 6.311371 7.489374 39 H 8.691697 6.901274 9.567389 7.968588 9.250513 40 H 11.114510 10.187374 12.340974 11.509885 12.527411 41 H 11.112881 9.373148 12.032937 10.440324 11.731620 42 H 9.171252 8.561779 10.321335 9.782306 10.604324 43 H 2.918825 4.306077 4.251701 5.305726 5.288017 44 H 9.808539 8.415105 10.570415 9.286706 10.334960 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306392 3.327113 0.000000 34 H 9.856669 2.570086 1.773806 0.000000 35 H 8.143562 3.051623 4.220266 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521313 1.771463 37 H 8.978666 2.481899 4.887174 4.824645 1.768657 38 H 8.657683 4.021543 2.529928 3.476780 3.440752 39 H 10.394494 4.259546 4.486745 4.652163 3.443397 40 H 13.879112 4.514130 6.118356 4.702428 6.482708 41 H 12.867559 5.747763 6.554957 6.208623 5.499041 42 H 11.900082 4.686917 3.637232 2.543454 6.701516 43 H 6.622182 5.159573 4.588959 5.145645 5.893026 44 H 11.350304 6.844942 4.764525 5.173378 7.097583 45 H 4.571779 6.839146 5.867998 6.892930 6.635767 46 H 4.588670 5.532926 4.465377 5.913548 3.687801 47 H 2.665194 8.940579 7.656435 8.957681 8.102573 48 H 2.666931 8.006110 6.663969 8.250457 5.947648 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028817 4.587623 2.402018 0.000000 40 H 5.014958 6.205169 5.974235 4.938198 0.000000 41 H 4.424298 6.190694 4.727874 2.497203 4.284116 42 H 6.213488 6.991136 4.555039 5.339303 4.215632 43 H 6.831301 5.669609 6.558446 8.232413 9.326656 44 H 7.099121 8.263961 3.743657 4.595568 6.582404 45 H 7.974333 6.750560 7.385411 9.197521 11.157817 46 H 5.407406 4.835886 4.356381 5.888395 9.426282 47 H 9.672779 8.510433 8.749160 10.620540 13.244717 48 H 7.710283 7.102993 6.418258 7.943937 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129871 0.000000 43 H 10.389996 7.450788 0.000000 44 H 5.499782 4.153195 9.282436 0.000000 45 H 11.556350 9.167848 2.261206 10.224053 0.000000 46 H 8.355379 8.021477 4.768567 7.681386 4.279781 47 H 13.081439 11.122981 4.704110 11.483409 2.451530 48 H 10.377522 10.221769 6.322811 9.308819 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696122383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297792899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1646 1495. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2374 715. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000330 -0.000003426 -0.000002133 2 9 0.000000180 -0.000003774 -0.000001489 3 9 0.000000457 -0.000000412 -0.000001627 4 8 0.000000085 0.000001399 0.000000462 5 7 -0.000001022 -0.000001833 0.000002964 6 7 0.000000359 0.000000267 -0.000001302 7 7 -0.000000947 -0.000000384 0.000003836 8 7 -0.000001287 -0.000002747 0.000004981 9 7 -0.000000272 0.000005634 0.000001911 10 6 0.000000033 -0.000000394 -0.000000251 11 6 0.000000443 -0.000000620 -0.000002121 12 6 -0.000000378 -0.000001962 0.000001304 13 6 0.000000096 -0.000000413 -0.000000636 14 6 0.000000933 0.000000985 -0.000003533 15 6 0.000000476 -0.000001116 -0.000001652 16 6 0.000000062 -0.000002157 -0.000001077 17 6 0.000000238 0.000001305 -0.000000380 18 6 0.000000031 -0.000000612 -0.000001081 19 6 0.000000497 -0.000002122 -0.000001445 20 6 0.000000185 0.000001314 -0.000000755 21 6 -0.000000995 -0.000003300 0.000003455 22 6 0.000000280 -0.000002569 -0.000001276 23 6 0.000000216 -0.000000402 -0.000001414 24 6 0.000000229 0.000000755 -0.000000357 25 6 -0.000001410 -0.000000487 0.000005148 26 6 0.000000170 0.000000093 -0.000000237 27 6 0.000000112 0.000002744 -0.000000120 28 6 -0.000000044 0.000001329 0.000000385 29 6 -0.000000011 0.000003930 0.000000724 30 6 -0.000000038 0.000003336 0.000000656 31 6 -0.000000148 0.000004580 0.000001410 32 1 0.000000641 -0.000002029 -0.000002805 33 1 -0.000000484 -0.000001720 0.000001748 34 1 -0.000000339 -0.000003468 0.000000506 35 1 0.000000820 0.000002343 -0.000002785 36 1 0.000001025 0.000001366 -0.000003676 37 1 0.000001255 0.000000773 -0.000004809 38 1 -0.000000484 0.000001535 0.000001853 39 1 0.000000121 0.000002669 0.000000029 40 1 0.000000338 -0.000003500 -0.000002002 41 1 0.000000260 0.000002676 -0.000000639 42 1 -0.000000878 -0.000004532 0.000002647 43 1 0.000000199 -0.000003496 -0.000001314 44 1 -0.000001544 0.000000372 0.000006111 45 1 0.000000118 -0.000001391 -0.000000725 46 1 0.000000160 0.000003175 0.000000059 47 1 -0.000000032 0.000000837 0.000000361 48 1 -0.000000040 0.000005453 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006111 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000053 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= -4.09D-12 DEPred=-8.05D-12 R= 5.08D-01 Trust test= 5.08D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00316 0.00325 0.00358 0.00608 Eigenvalues --- 0.00842 0.00957 0.01139 0.01533 0.01585 Eigenvalues --- 0.01814 0.01863 0.01933 0.02108 0.02121 Eigenvalues --- 0.02180 0.02186 0.02204 0.02223 0.02227 Eigenvalues --- 0.02241 0.02248 0.02255 0.02283 0.02292 Eigenvalues --- 0.02312 0.02317 0.02325 0.02334 0.02428 Eigenvalues --- 0.02529 0.02675 0.03010 0.03153 0.04098 Eigenvalues --- 0.04935 0.05170 0.05563 0.05614 0.05681 Eigenvalues --- 0.05767 0.05971 0.06205 0.06433 0.06860 Eigenvalues --- 0.07827 0.08471 0.08547 0.09410 0.12911 Eigenvalues --- 0.14905 0.15419 0.15583 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16015 Eigenvalues --- 0.16038 0.16142 0.16190 0.17052 0.17405 Eigenvalues --- 0.18045 0.19696 0.20797 0.22042 0.22143 Eigenvalues --- 0.22368 0.23021 0.23275 0.24030 0.24200 Eigenvalues --- 0.24622 0.24931 0.24934 0.25074 0.25212 Eigenvalues --- 0.25282 0.25725 0.25932 0.26246 0.27859 Eigenvalues --- 0.28736 0.28818 0.29874 0.31316 0.32477 Eigenvalues --- 0.33478 0.33763 0.34362 0.34925 0.34979 Eigenvalues --- 0.35034 0.35280 0.35324 0.35457 0.35887 Eigenvalues --- 0.35930 0.35962 0.36006 0.36053 0.36151 Eigenvalues --- 0.36218 0.36245 0.36561 0.36645 0.36695 Eigenvalues --- 0.37328 0.41463 0.42342 0.42930 0.43716 Eigenvalues --- 0.44060 0.44740 0.45141 0.46235 0.47099 Eigenvalues --- 0.47143 0.47556 0.47918 0.48223 0.48441 Eigenvalues --- 0.49248 0.49679 0.50203 0.51218 0.53280 Eigenvalues --- 0.53952 0.54297 0.55763 0.57389 0.62086 Eigenvalues --- 0.65394 0.66061 1.29037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.47681546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46291167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.142726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591606 2.604997 2 9 0 -3.552943 -0.920473 1.743589 3 9 0 -6.929923 -0.948425 -1.487239 4 8 0 -0.781898 0.294422 -1.226487 5 7 0 -2.161062 1.985833 0.795443 6 7 0 1.557126 -1.052894 0.243437 7 7 0 -1.950203 2.721888 -0.316267 8 7 0 -3.767423 3.465812 0.787361 9 7 0 8.635625 0.817374 -1.739853 10 6 0 -1.499676 -0.194218 -0.122508 11 6 0 -0.867837 -1.558418 0.270545 12 6 0 -1.360726 0.809223 1.041903 13 6 0 -2.968095 -0.399477 -0.485021 14 6 0 -0.773106 -2.485078 -0.938220 15 6 0 0.485780 -1.379687 0.890906 16 6 0 -3.928624 -0.755506 0.453829 17 6 0 -3.409841 -0.237376 -1.795167 18 6 0 2.648443 -0.944546 1.073021 19 6 0 -5.262025 -0.945833 0.152872 20 6 0 -4.739059 -0.419176 -2.150580 21 6 0 -3.254298 2.433108 1.428347 22 6 0 2.387833 -1.199241 2.391992 23 6 0 -5.642916 -0.770317 -1.165506 24 6 0 3.942552 -0.573191 0.491529 25 6 0 -2.938438 3.596718 -0.272017 26 6 0 5.117086 -0.565969 1.250340 27 6 0 4.007943 -0.215530 -0.858632 28 6 0 6.324074 -0.208031 0.682072 29 6 0 5.210747 0.143216 -1.437251 30 6 0 6.377875 0.149741 -0.668848 31 6 0 7.623607 0.518300 -1.260306 32 1 0 -1.528119 -1.995594 1.020870 33 1 0 -0.314394 1.100778 1.115779 34 1 0 -1.681953 0.381170 1.986603 35 1 0 -0.089566 -2.061793 -1.669592 36 1 0 -1.750879 -2.614187 -1.399444 37 1 0 -0.400399 -3.461558 -0.634127 38 1 0 -1.004136 1.236132 -1.314551 39 1 0 -2.679875 0.031779 -2.543815 40 1 0 -5.973354 -1.216783 0.917384 41 1 0 -5.075836 -0.292612 -3.168448 42 1 0 -3.625307 1.984699 2.334773 43 1 0 3.061752 -1.176697 3.230773 44 1 0 -3.056515 4.353977 -1.028563 45 1 0 5.093222 -0.849656 2.293144 46 1 0 3.098814 -0.222902 -1.441296 47 1 0 7.227952 -0.206381 1.273773 48 1 0 5.254367 0.419803 -2.480766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945811 3.359007 6.046697 2.975091 0.000000 6 N 2.557870 5.327363 8.662341 3.073592 4.833579 7 N 5.861020 4.480913 6.296029 2.843595 1.349866 8 N 7.011073 4.494426 5.887333 4.798611 2.184217 9 N 9.332588 12.795142 15.667422 9.445991 11.151747 10 C 3.792990 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549685 2.879241 6.364106 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410545 2.824994 14 C 3.953195 4.167443 6.369389 2.794422 4.992099 15 C 1.745062 4.153220 7.799629 2.982114 4.282710 16 C 5.203662 1.353452 3.579491 3.718561 3.279621 17 C 6.194916 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638750 19 C 6.511295 2.334947 2.339200 4.848959 4.315499 20 C 7.345605 4.101551 2.349470 4.125809 4.594474 21 C 5.787844 3.381578 5.783219 4.211281 1.340071 22 C 1.711849 5.982555 10.096134 5.037025 5.778071 23 C 7.454658 3.585159 1.338515 4.976634 4.854379 24 C 3.973771 7.607280 11.057443 5.101447 6.625336 25 C 6.977946 4.984505 6.169849 4.057935 2.082963 26 C 4.699757 8.691282 12.360058 6.455460 7.725934 27 C 4.959938 8.027173 10.980401 4.830936 6.755633 28 C 6.070184 9.959410 13.450744 7.374950 8.764897 29 C 6.275321 9.383573 12.189751 5.998256 7.919830 30 C 6.752024 10.275522 13.378087 7.182913 8.856004 31 C 8.175698 11.662278 14.629012 8.408554 10.105419 32 H 2.792025 2.403772 6.047037 3.294182 4.037722 33 H 3.250909 3.868824 7.398659 2.520909 2.072708 34 H 3.180727 2.292146 6.432463 3.337899 2.055078 35 H 4.378753 4.994737 6.932772 2.495478 5.172114 36 H 4.823063 3.999344 5.441045 3.070643 5.113312 37 H 3.908746 4.695656 7.048285 3.821494 5.900650 38 H 5.136570 4.527647 6.317995 0.971577 2.520437 39 H 6.388159 4.477818 4.487767 2.325221 3.903606 40 H 6.927741 2.574646 2.601778 5.816454 4.980481 41 H 8.293884 5.180879 2.587313 4.749076 5.422145 42 H 5.645993 2.965596 5.842215 4.860513 2.124513 43 H 2.444681 6.784657 11.051937 6.066713 6.573448 44 H 7.932844 5.979221 6.582487 4.657579 3.120407 45 H 4.431689 8.663902 12.603851 6.943613 7.931440 46 H 4.881842 7.407832 10.055051 3.920930 6.127626 47 H 6.771003 10.814729 14.443658 8.405939 9.653403 48 H 7.094602 9.859525 12.301060 6.166476 8.256790 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004668 2.252489 0.000000 9 N 7.585280 10.849586 12.932000 0.000000 10 C 3.196135 2.957058 4.400722 10.313265 0.000000 11 C 2.477244 4.453862 5.823880 10.000094 1.553948 12 C 3.552307 2.418760 3.593668 10.376187 1.543390 13 C 4.629819 3.287477 4.147088 11.734634 1.526369 14 C 2.979504 5.374466 6.881618 10.003650 2.537978 15 C 1.293751 4.920793 6.448203 8.841263 2.524754 16 C 5.497832 4.074244 4.237541 12.850935 2.558710 17 C 5.430630 3.615928 4.528899 12.091683 2.539367 18 C 1.375108 6.043212 7.790776 6.845653 4.381686 19 C 6.820592 4.963913 4.700960 14.136335 3.846561 20 C 6.765712 4.583526 4.966760 13.438003 3.828483 21 C 6.058549 2.197211 1.319333 12.410413 3.519473 22 C 2.308199 6.444260 7.888266 7.757176 4.737669 23 C 7.342042 5.152944 5.027520 14.378017 4.311168 24 C 2.445797 6.799607 8.708891 5.379374 5.489855 25 C 6.488041 1.320565 1.351530 11.993257 4.057533 26 C 3.731523 7.950525 9.767503 4.820270 6.767899 27 C 2.814647 6.664990 8.758875 4.822745 5.556636 28 C 4.861068 8.834295 10.739950 3.501491 7.865024 29 C 4.195752 7.693202 9.828330 3.503690 6.846326 30 C 5.051555 8.723367 10.772370 2.586546 7.903961 31 C 6.444539 9.869390 11.943046 1.159134 9.221527 32 H 3.318407 4.921456 5.907281 10.901195 2.133795 33 H 2.983600 2.711942 4.198173 9.398818 2.148316 34 H 3.948012 3.294560 3.911826 10.978577 2.193774 35 H 2.718299 5.308207 7.079383 9.188226 2.805301 36 H 4.009936 5.448551 6.768675 10.943991 2.747712 37 H 3.225475 6.382628 7.832365 10.058907 3.485065 38 H 3.771873 2.024621 4.126169 9.658220 1.926766 39 H 5.186277 3.568064 4.906330 11.371194 2.703085 40 H 7.562353 5.763746 5.177811 14.987360 4.705402 41 H 7.497678 5.195357 5.611249 13.830297 4.698548 42 H 6.360681 3.221403 2.146713 12.972882 3.912060 43 H 3.347149 7.273249 8.611666 7.729909 5.745989 44 H 7.220658 2.096426 2.142850 12.235996 4.891907 45 H 4.092259 8.317139 9.970040 5.620735 7.052041 46 H 2.429817 5.952315 8.106709 5.641594 4.783945 47 H 5.825500 9.764299 11.602581 3.480166 8.838622 48 H 4.822832 7.867051 10.067350 3.484238 7.180216 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480401 0.000000 16 C 3.169649 3.064034 1.389536 3.858305 4.479688 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376084 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869307 5.811212 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792492 2.524273 3.430223 5.995458 5.367908 22 C 3.902427 4.461879 6.132112 4.768147 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915217 5.508062 6.981466 5.285539 3.572004 25 C 5.581862 3.462035 4.001977 6.490049 6.151606 26 C 6.145263 6.625455 8.270995 6.570170 4.715965 27 C 5.181856 5.786602 6.988457 5.292978 4.101436 28 C 7.329153 7.760183 9.367132 7.627598 5.958360 29 C 6.539213 7.055071 8.251952 6.554651 5.483143 30 C 7.503373 7.952832 9.363898 7.625704 6.284008 31 C 8.874733 9.279172 10.659621 8.923497 7.692765 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714708 1.085759 2.893526 4.194755 3.000040 35 H 2.150169 4.148588 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687310 3.998954 1.088529 2.728595 38 H 3.215682 2.421216 2.687094 3.747319 3.731809 39 H 3.705783 3.898968 2.123131 3.542354 4.879643 40 H 5.157656 5.039498 3.415598 5.665193 6.461242 41 H 5.579981 5.722162 3.413909 5.319240 6.970772 42 H 4.941493 2.860347 3.750661 6.231087 5.504987 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785246 7.210741 7.007646 45 H 6.334626 6.780187 8.538483 6.894209 4.845175 46 H 4.521982 5.207596 6.144349 4.512459 3.688531 47 H 8.268995 8.651625 10.348431 8.608270 6.854204 48 H 6.997461 7.504686 8.500771 6.866456 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740134 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401714 4.188882 6.810077 4.132196 4.811316 22 C 6.622009 7.215990 1.368383 7.974848 8.487406 23 C 2.358233 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707104 1.466546 9.218340 9.076059 25 C 4.522075 4.152407 7.324305 5.119995 4.785252 26 C 9.082688 9.060440 2.503790 10.443882 10.427435 27 C 8.062458 7.476704 2.472042 9.353544 8.844244 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376139 8.636405 3.748345 10.648636 9.991184 30 C 10.406911 9.859911 4.259135 11.720186 11.229667 31 C 11.747973 11.072222 5.686527 13.045315 12.430083 32 H 2.760757 3.816055 4.307098 3.974603 4.780515 33 H 4.116628 4.454892 3.600497 5.440115 5.705876 34 H 2.947704 4.203568 4.620009 4.235613 5.206028 35 H 4.577518 3.790579 4.033220 5.596523 4.954525 36 H 3.410556 2.925403 5.315526 4.185838 3.783055 37 H 4.577635 4.560713 4.306407 5.530248 5.511777 38 H 3.955555 2.861754 4.878236 5.004390 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337465 4.694726 7.037928 4.003443 5.209362 43 H 7.533537 8.247662 2.209211 8.877614 9.507127 44 H 5.391184 4.668302 8.064585 5.860721 5.183905 45 H 9.207913 9.454695 2.733981 10.574552 10.798414 46 H 7.297948 6.518284 2.654316 8.542109 7.872348 47 H 11.200136 11.071676 4.642962 12.561956 12.449130 48 H 9.711875 8.716102 4.613208 10.926825 10.034016 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763980 8.793901 0.000000 24 C 7.855579 2.533940 9.729637 0.000000 25 C 2.084465 7.646393 5.213781 8.082028 0.000000 26 C 8.894168 3.025430 11.029765 1.398348 9.194400 27 C 8.061371 3.762846 9.671662 1.398261 7.945411 28 C 9.963822 4.404579 12.121821 2.416877 10.058853 29 C 9.225630 4.943090 10.895429 2.416971 8.927130 30 C 10.118831 5.206624 12.066175 2.792830 9.941469 31 C 11.367681 6.610791 13.329297 4.220242 11.045821 32 H 4.770654 4.224788 4.817997 5.677295 5.910542 33 H 3.242813 3.771053 6.090846 4.616650 3.878312 34 H 2.644686 4.384655 5.191429 5.897552 4.125513 35 H 6.310063 4.835077 5.723784 4.810858 6.487529 36 H 5.977613 5.788436 4.313066 6.336923 6.423140 37 H 6.866268 4.695713 5.916851 5.335822 7.509462 38 H 3.744259 5.583454 5.056316 5.568240 3.225023 39 H 4.677009 7.180478 3.364922 7.309983 4.235175 40 H 4.579962 8.490243 2.155678 9.945891 5.813361 41 H 5.646067 9.351301 2.135780 9.736811 5.299497 42 H 1.077184 6.804307 4.890073 8.198344 3.140979 43 H 7.494793 1.076210 9.760311 2.939980 8.429550 44 H 3.124942 8.495843 5.741656 8.693365 1.076915 45 H 9.011410 2.729673 11.279770 2.155525 9.531939 46 H 7.459978 4.019059 8.763194 2.137852 7.239138 47 H 10.810567 5.065860 13.112107 3.397103 10.963964 48 H 9.577680 5.880654 11.040701 3.397269 9.060542 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111395 8.060217 7.485264 8.364350 33 H 5.683056 4.930879 6.780143 6.161337 6.991125 34 H 6.904063 6.389549 8.132984 7.699916 8.489158 35 H 6.154082 4.566829 7.078243 5.745377 6.907978 36 H 7.641040 6.261794 8.679121 7.487919 8.616827 37 H 6.509862 5.479104 7.585272 6.717467 7.680344 38 H 6.877179 5.237950 7.731414 6.311440 7.489410 39 H 8.691693 6.901298 9.567390 7.968614 9.250527 40 H 11.114507 10.187396 12.340975 11.509909 12.527424 41 H 11.112879 9.373166 12.032938 10.440343 11.731631 42 H 9.171223 8.561855 10.321321 9.782386 10.604360 43 H 2.918818 4.306083 4.251697 5.305732 5.288019 44 H 9.808517 8.415214 10.570412 9.286826 10.335023 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306438 3.327109 0.000000 34 H 9.856707 2.570081 1.773805 0.000000 35 H 8.143551 3.051623 4.220271 4.676700 0.000000 36 H 9.884979 2.508026 4.710711 4.521308 1.771463 37 H 8.978643 2.481898 4.887175 4.824642 1.768657 38 H 8.657723 4.021542 2.529935 3.476782 3.440755 39 H 10.394510 4.259549 4.486746 4.652161 3.443401 40 H 13.879127 4.514130 6.118355 4.702425 6.482703 41 H 12.867573 5.747767 6.554957 6.208620 5.499041 42 H 11.900125 4.686926 3.637225 2.543452 6.701530 43 H 6.622183 5.159572 4.588949 5.145644 5.893028 44 H 11.350380 6.844941 4.764528 5.173377 7.097591 45 H 4.571778 6.839153 5.867938 6.892888 6.635800 46 H 4.588670 5.532920 4.465507 5.913639 3.687737 47 H 2.665194 8.940583 7.656410 8.957665 8.102594 48 H 2.666931 8.006105 6.664080 8.250540 5.947600 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784952 0.000000 39 H 3.028821 4.587627 2.402011 0.000000 40 H 5.014950 6.205161 5.974232 4.938198 0.000000 41 H 4.424300 6.190695 4.727868 2.497203 4.284116 42 H 6.213502 6.991146 4.555048 5.339322 4.215661 43 H 6.831303 5.669615 6.558442 8.232409 9.326656 44 H 7.099123 8.263965 3.743662 4.595567 6.582402 45 H 7.974365 6.750617 7.385374 9.197508 11.157805 46 H 5.407358 4.835794 4.356494 5.888434 9.426314 47 H 9.672798 8.510465 8.749145 10.620534 13.244712 48 H 7.710242 7.102916 6.418357 7.943975 11.844305 41 42 43 44 45 41 H 0.000000 42 H 6.129896 0.000000 43 H 10.389994 7.450772 0.000000 44 H 5.499778 4.153195 9.282428 0.000000 45 H 11.556342 9.167773 2.261188 10.223979 0.000000 46 H 8.355406 8.021596 4.768577 7.681551 4.279781 47 H 13.081436 11.122940 4.704103 11.483374 2.451528 48 H 10.377550 10.221885 6.322819 9.308994 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683335421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285006163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2228 2071. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000386 -0.000003513 -0.000002091 2 9 0.000000146 -0.000003806 -0.000001352 3 9 0.000000348 -0.000000422 -0.000001686 4 8 -0.000000155 0.000001602 0.000000522 5 7 -0.000000650 -0.000002134 0.000002616 6 7 0.000000377 0.000000151 -0.000001201 7 7 -0.000001028 -0.000000157 0.000004038 8 7 -0.000001350 -0.000002279 0.000004641 9 7 -0.000000188 0.000005669 0.000001860 10 6 0.000000015 -0.000000387 -0.000000129 11 6 0.000000552 -0.000000762 -0.000002134 12 6 -0.000000442 -0.000001949 0.000001203 13 6 0.000000145 -0.000000364 -0.000000620 14 6 0.000000918 0.000001084 -0.000003379 15 6 0.000000310 -0.000001049 -0.000001803 16 6 0.000000273 -0.000002046 -0.000001208 17 6 0.000000151 0.000001318 -0.000000410 18 6 0.000000359 -0.000000559 -0.000000943 19 6 0.000000202 -0.000002156 -0.000001587 20 6 0.000000262 0.000001329 -0.000000761 21 6 -0.000000968 -0.000003212 0.000003483 22 6 0.000000258 -0.000002480 -0.000001499 23 6 0.000000432 -0.000000393 -0.000001268 24 6 0.000000073 0.000000719 -0.000000438 25 6 -0.000001413 -0.000000823 0.000005095 26 6 0.000000071 0.000000079 -0.000000394 27 6 0.000000089 0.000002701 0.000000227 28 6 0.000000007 0.000001344 0.000000165 29 6 0.000000036 0.000003986 0.000000750 30 6 -0.000000047 0.000003262 0.000000861 31 6 -0.000000215 0.000004578 0.000001455 32 1 0.000000622 -0.000002040 -0.000002795 33 1 -0.000000551 -0.000001694 0.000001681 34 1 -0.000000292 -0.000003454 0.000000614 35 1 0.000000839 0.000002367 -0.000002820 36 1 0.000001008 0.000001350 -0.000003702 37 1 0.000001280 0.000000755 -0.000004830 38 1 -0.000000359 0.000001466 0.000001848 39 1 0.000000119 0.000002645 0.000000016 40 1 0.000000354 -0.000003503 -0.000001958 41 1 0.000000278 0.000002663 -0.000000577 42 1 -0.000000996 -0.000004779 0.000002875 43 1 0.000000171 -0.000003477 -0.000001343 44 1 -0.000001571 0.000000305 0.000006232 45 1 0.000000114 -0.000001453 -0.000000706 46 1 0.000000130 0.000003214 0.000000034 47 1 -0.000000071 0.000000811 0.000000317 48 1 -0.000000033 0.000005490 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000056 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= -7.28D-12 DEPred=-2.14D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00188 0.00275 0.00330 0.00391 0.00611 Eigenvalues --- 0.00840 0.00964 0.01137 0.01539 0.01586 Eigenvalues --- 0.01802 0.01863 0.01933 0.02108 0.02121 Eigenvalues --- 0.02180 0.02186 0.02204 0.02223 0.02228 Eigenvalues --- 0.02241 0.02247 0.02255 0.02284 0.02291 Eigenvalues --- 0.02311 0.02317 0.02325 0.02334 0.02429 Eigenvalues --- 0.02529 0.02667 0.03009 0.03152 0.04095 Eigenvalues --- 0.04935 0.05162 0.05589 0.05651 0.05680 Eigenvalues --- 0.05766 0.05976 0.06227 0.06394 0.06864 Eigenvalues --- 0.07875 0.08457 0.08565 0.09415 0.12917 Eigenvalues --- 0.14746 0.15447 0.15590 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16014 Eigenvalues --- 0.16039 0.16141 0.16187 0.17040 0.17388 Eigenvalues --- 0.18032 0.19622 0.20888 0.21981 0.22111 Eigenvalues --- 0.22395 0.22991 0.23238 0.24013 0.24203 Eigenvalues --- 0.24613 0.24924 0.24932 0.25065 0.25221 Eigenvalues --- 0.25272 0.25701 0.25929 0.26212 0.27841 Eigenvalues --- 0.28699 0.28798 0.29874 0.31303 0.32419 Eigenvalues --- 0.33468 0.33778 0.34385 0.34906 0.34979 Eigenvalues --- 0.35029 0.35248 0.35330 0.35451 0.35887 Eigenvalues --- 0.35931 0.35958 0.36007 0.36054 0.36151 Eigenvalues --- 0.36199 0.36245 0.36565 0.36638 0.36697 Eigenvalues --- 0.37346 0.41463 0.42352 0.42930 0.43698 Eigenvalues --- 0.43926 0.44866 0.45081 0.46236 0.47103 Eigenvalues --- 0.47149 0.47536 0.47950 0.48226 0.48441 Eigenvalues --- 0.49238 0.49660 0.50210 0.51223 0.53270 Eigenvalues --- 0.53941 0.54265 0.55935 0.57378 0.62083 Eigenvalues --- 0.65450 0.66052 1.29020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.70802658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87641108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 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0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 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1.26301 D48 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D49 0.11021 0.00000 0.00000 0.00000 0.00000 0.11021 D50 1.19110 0.00000 0.00000 0.00000 0.00000 1.19110 D51 -1.94835 0.00000 0.00000 0.00000 0.00000 -1.94835 D52 -0.92965 -0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 -0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05300 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85417 0.00000 0.00000 0.00002 0.00002 1.85419 D64 -1.27731 0.00000 0.00000 0.00002 0.00002 -1.27729 D65 -2.27060 0.00000 0.00000 0.00002 0.00002 -2.27058 D66 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-0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000052 0.000004 NO Predicted change in Energy=-2.874214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591628 2.605007 2 9 0 -3.552940 -0.920446 1.743602 3 9 0 -6.929927 -0.948419 -1.487219 4 8 0 -0.781896 0.294396 -1.226495 5 7 0 -2.161041 1.985837 0.795416 6 7 0 1.557121 -1.052901 0.243447 7 7 0 -1.950169 2.721885 -0.316296 8 7 0 -3.767406 3.465813 0.787301 9 7 0 8.635599 0.817435 -1.739846 10 6 0 -1.499672 -0.194228 -0.122508 11 6 0 -0.867841 -1.558428 0.270558 12 6 0 -1.360713 0.809226 1.041891 13 6 0 -2.968093 -0.399482 -0.485015 14 6 0 -0.773114 -2.485099 -0.938199 15 6 0 0.485777 -1.379698 0.890917 16 6 0 -3.928623 -0.755493 0.453841 17 6 0 -3.409842 -0.237394 -1.795163 18 6 0 2.648440 -0.944557 1.073029 19 6 0 -5.262025 -0.945817 0.152890 20 6 0 -4.739061 -0.419191 -2.150570 21 6 0 -3.254288 2.433115 1.428302 22 6 0 2.387834 -1.199260 2.391999 23 6 0 -5.642918 -0.770315 -1.165490 24 6 0 3.942546 -0.573193 0.491536 25 6 0 -2.938407 3.596712 -0.272066 26 6 0 5.117096 -0.566052 1.250322 27 6 0 4.007915 -0.215437 -0.858602 28 6 0 6.324079 -0.208099 0.682053 29 6 0 5.210714 0.143325 -1.437220 30 6 0 6.377858 0.149771 -0.668841 31 6 0 7.623585 0.518346 -1.260299 32 1 0 -1.528125 -1.995594 1.020886 33 1 0 -0.314379 1.100776 1.115758 34 1 0 -1.681938 0.381188 1.986597 35 1 0 -0.089573 -2.061822 -1.669575 36 1 0 -1.750887 -2.614209 -1.399421 37 1 0 -0.400409 -3.461578 -0.634099 38 1 0 -1.004119 1.236109 -1.314563 39 1 0 -2.679876 0.031747 -2.543815 40 1 0 -5.973354 -1.216753 0.917406 41 1 0 -5.075840 -0.292637 -3.168438 42 1 0 -3.625309 1.984708 2.334725 43 1 0 3.061755 -1.176713 3.230778 44 1 0 -3.056475 4.353966 -1.028619 45 1 0 5.093248 -0.849821 2.293104 46 1 0 3.098773 -0.222749 -1.441247 47 1 0 7.227970 -0.206513 1.273735 48 1 0 5.254318 0.419987 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532015 4.239812 6.277806 0.000000 5 N 4.945832 3.359006 6.046697 2.975087 0.000000 6 N 2.557870 5.327358 8.662338 3.073587 4.833563 7 N 5.861038 4.480919 6.296044 2.843594 1.349866 8 N 7.011097 4.494416 5.887310 4.798597 2.184217 9 N 9.332587 12.795122 15.667407 9.445968 11.151689 10 C 3.793000 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128360 6.341196 2.383592 3.809154 12 C 3.549704 2.879241 6.364107 2.397009 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824993 14 C 3.953188 4.167449 6.369392 2.794420 4.992097 15 C 1.745063 4.153219 7.799628 2.982116 4.282709 16 C 5.203667 1.353452 3.579491 3.718560 3.279620 17 C 6.194921 3.606923 3.604356 2.740855 3.635018 18 C 2.534962 6.237577 9.914635 4.311614 5.638740 19 C 6.511299 2.334948 2.339200 4.848958 4.315499 20 C 7.345609 4.101550 2.349470 4.125807 4.594473 21 C 5.787869 3.381564 5.783195 4.211269 1.340071 22 C 1.711849 5.982554 10.096134 5.037032 5.778078 23 C 7.454660 3.585158 1.338515 4.976633 4.854378 24 C 3.973770 7.607271 11.057437 5.101440 6.625312 25 C 6.977967 4.984505 6.169849 4.057926 2.082963 26 C 4.699759 8.691286 12.360060 6.455470 7.725953 27 C 4.959935 8.027144 10.980383 4.830897 6.755547 28 C 6.070185 9.959409 13.450743 7.374953 8.764900 29 C 6.275319 9.383543 12.189732 5.998216 7.919740 30 C 6.752023 10.275505 13.378076 7.182894 8.855958 31 C 8.175698 11.662259 14.628999 8.408532 10.105366 32 H 2.792024 2.403776 6.047034 3.294182 4.037724 33 H 3.250935 3.868825 7.398659 2.520906 2.072707 34 H 3.180743 2.292149 6.432467 3.337899 2.055079 35 H 4.378748 4.994740 6.932774 2.495474 5.172108 36 H 4.823058 3.999353 5.441049 3.070640 5.113312 37 H 3.908733 4.695664 7.048289 3.821492 5.900649 38 H 5.136580 4.527648 6.318003 0.971577 2.520432 39 H 6.388165 4.477818 4.487767 2.325219 3.903603 40 H 6.927742 2.574645 2.601779 5.816453 4.980481 41 H 8.293887 5.180879 2.587313 4.749074 5.422143 42 H 5.646019 2.965567 5.842173 4.860498 2.124512 43 H 2.444682 6.784656 11.051937 6.066721 6.573455 44 H 7.932864 5.979223 6.582494 4.657571 3.120407 45 H 4.431692 8.663920 12.603860 6.943639 7.931503 46 H 4.881837 7.407789 10.055025 3.920860 6.127492 47 H 6.771006 10.814736 14.443661 8.405951 9.653431 48 H 7.094599 9.859484 12.301032 6.166419 8.256663 6 7 8 9 10 6 N 0.000000 7 N 5.182992 0.000000 8 N 7.004651 2.252489 0.000000 9 N 7.585279 10.849512 12.931934 0.000000 10 C 3.196127 2.957062 4.400712 10.313242 0.000000 11 C 2.477243 4.453865 5.823873 10.000091 1.553948 12 C 3.552292 2.418759 3.593667 10.376144 1.543390 13 C 4.629814 3.287487 4.147070 11.734614 1.526368 14 C 2.979509 5.374468 6.881605 10.003662 2.537978 15 C 1.293751 4.920791 6.448200 8.841261 2.524754 16 C 5.497827 4.074254 4.237524 12.850916 2.558710 17 C 5.430626 3.615940 4.528876 12.091665 2.539366 18 C 1.375108 6.043197 7.790770 6.845652 4.381682 19 C 6.820588 4.963926 4.700940 14.136317 3.846561 20 C 6.765709 4.583540 4.966734 13.437986 3.828483 21 C 6.058534 2.197211 1.319333 12.410358 3.519462 22 C 2.308199 6.444262 7.888279 7.757176 4.737673 23 C 7.342038 5.152959 5.027496 14.378000 4.311168 24 C 2.445796 6.799575 8.708870 5.379374 5.489846 25 C 6.488021 1.320565 1.351530 11.993180 4.057530 26 C 3.731520 7.950538 9.767533 4.820270 6.767905 27 C 2.814649 6.664888 8.758780 4.822745 5.556600 28 C 4.861065 8.834290 10.739962 3.501491 7.865024 29 C 4.195752 7.693093 9.828228 3.503690 6.846290 30 C 5.051554 8.723308 10.772320 2.586546 7.903942 31 C 6.444537 9.869321 11.942986 1.159134 9.221505 32 H 3.318408 4.921462 5.907276 10.901196 2.133795 33 H 2.983582 2.711933 4.198176 9.398769 2.148315 34 H 3.947998 3.294561 3.911828 10.978536 2.193775 35 H 2.718304 5.308204 7.079367 9.188236 2.805299 36 H 4.009940 5.448557 6.768661 10.944001 2.747713 37 H 3.225482 6.382630 7.832355 10.058930 3.485065 38 H 3.771858 2.024619 4.126157 9.658174 1.926767 39 H 5.186273 3.568074 4.906308 11.371176 2.703085 40 H 7.562349 5.763758 5.177794 14.987342 4.705402 41 H 7.497675 5.195371 5.611222 13.830282 4.698547 42 H 6.360668 3.221403 2.146714 12.972838 3.912044 43 H 3.347148 7.273252 8.611682 7.729907 5.745993 44 H 7.220638 2.096426 2.142850 12.235909 4.891905 45 H 4.092252 8.317198 9.970122 5.620736 7.052063 46 H 2.429822 5.952159 8.106561 5.641594 4.783888 47 H 5.825496 9.764321 11.602625 3.480166 8.838631 48 H 4.822834 7.866898 10.067200 3.484238 7.180167 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858309 4.479687 17 C 3.531869 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376075 5.854063 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869311 5.811211 20 C 4.705961 4.807707 2.431211 4.633202 6.121450 21 C 4.792485 2.524273 3.430203 5.995446 5.367905 22 C 3.902427 4.461884 6.132113 4.768144 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915215 5.508042 6.981458 5.285543 3.572003 25 C 5.581859 3.462034 4.001974 6.490042 6.151603 26 C 6.145260 6.625469 8.270999 6.570155 4.715963 27 C 5.181856 5.786534 6.988429 5.293009 4.101436 28 C 7.329149 7.760184 9.367131 7.627587 5.958358 29 C 6.539213 7.055002 8.251922 6.554680 5.483142 30 C 7.503371 7.952796 9.363882 7.625713 6.284007 31 C 8.874730 9.279132 10.659603 8.923508 7.692763 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714710 1.085759 2.893529 4.194758 3.000037 35 H 2.150168 4.148585 3.528801 1.086877 2.711539 36 H 2.164088 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421211 2.687099 3.747319 3.731806 39 H 3.705782 3.898967 2.123131 3.542352 4.879643 40 H 5.157656 5.039498 3.415598 5.665198 6.461240 41 H 5.579980 5.722162 3.413908 5.319239 6.970771 42 H 4.941480 2.860345 3.750630 6.231069 5.504983 43 H 4.934606 5.319154 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785246 7.210736 7.007643 45 H 6.334619 6.780235 8.538500 6.894175 4.845171 46 H 4.521984 5.207490 6.144305 4.512515 3.688531 47 H 8.268991 8.651645 10.348437 8.608249 6.854202 48 H 6.997462 7.504592 8.500730 6.866500 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401694 4.188859 6.810072 4.132174 4.811291 22 C 6.622010 7.215993 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707097 1.466545 9.218333 9.076053 25 C 4.522074 4.152402 7.324293 5.119996 4.785249 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062431 7.476680 2.472041 9.353522 8.844224 28 C 10.269840 10.044235 3.769025 11.621620 11.421969 29 C 9.376111 8.636379 3.748344 10.648612 9.991162 30 C 10.406895 9.859897 4.259134 11.720173 11.229655 31 C 11.747955 11.072206 5.686526 13.045300 12.430068 32 H 2.760757 3.816052 4.307098 3.974602 4.780512 33 H 4.116628 4.454890 3.600488 5.440116 5.705875 34 H 2.947707 4.203570 4.619998 4.235617 5.206031 35 H 4.577520 3.790579 4.033221 5.596526 4.954526 36 H 3.410562 2.925404 5.315527 4.185844 3.783056 37 H 4.577641 4.560714 4.306409 5.530254 5.511778 38 H 3.955560 2.861763 4.878226 5.004396 4.169978 39 H 3.341415 1.079707 6.513500 3.859449 2.144349 40 H 2.146760 3.858597 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337428 4.694692 7.037926 4.003401 5.209322 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391187 4.668302 8.064572 5.860726 5.183907 45 H 9.207928 9.454709 2.733980 10.574565 10.798425 46 H 7.297908 6.518246 2.654315 8.542075 7.872317 47 H 11.200142 11.071682 4.642961 12.561961 12.449134 48 H 9.711837 8.716066 4.613207 10.926792 10.033985 21 22 23 24 25 21 C 0.000000 22 C 6.779115 0.000000 23 C 4.763955 8.793901 0.000000 24 C 7.855561 2.533940 9.729630 0.000000 25 C 2.084464 7.646400 5.213780 8.081999 0.000000 26 C 8.894197 3.025434 11.029767 1.398347 9.194422 27 C 8.061287 3.762842 9.671642 1.398261 7.945307 28 C 9.963835 4.404582 12.121820 2.416876 10.058855 29 C 9.225541 4.943087 10.895407 2.416971 8.927017 30 C 10.118790 5.206623 12.066163 2.792830 9.941410 31 C 11.367631 6.610790 13.329282 4.220241 11.045751 32 H 4.770648 4.224788 4.817994 5.677295 5.910542 33 H 3.242819 3.771063 6.090845 4.616626 3.878308 34 H 2.644689 4.384656 5.191433 5.897531 4.125515 35 H 6.310049 4.835075 5.723787 4.810863 6.487517 36 H 5.977601 5.788434 4.313070 6.336927 6.423136 37 H 6.866259 4.695706 5.916855 5.335830 7.509457 38 H 3.744248 5.583455 5.056324 5.568219 3.225014 39 H 4.676989 7.180482 3.364923 7.309977 4.235168 40 H 4.579942 8.490241 2.155679 9.945884 5.813363 41 H 5.646042 9.351302 2.135780 9.736806 5.299493 42 H 1.077185 6.804324 4.890030 8.198331 3.140979 43 H 7.494810 1.076210 9.760311 2.939979 8.429558 44 H 3.124941 8.495848 5.741661 8.693334 1.076914 45 H 9.011487 2.729680 11.279781 2.155525 9.532011 46 H 7.459846 4.019052 8.763164 2.137852 7.238978 47 H 10.810609 5.065865 13.112111 3.397103 10.963998 48 H 9.577551 5.880650 11.040670 3.397268 9.060378 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683075 4.930795 6.780146 6.161255 6.991083 34 H 6.904073 6.389487 8.132982 7.699854 8.489124 35 H 6.154066 4.566862 7.078233 5.745407 6.907987 36 H 7.641026 6.261821 8.679112 7.487945 8.616835 37 H 6.509837 5.479157 7.585257 6.717517 7.680362 38 H 6.877186 5.237879 7.731410 6.311368 7.489371 39 H 8.691697 6.901275 9.567390 7.968589 9.250514 40 H 11.114509 10.187373 12.340973 11.509885 12.527410 41 H 11.112881 9.373148 12.032937 10.440324 11.731620 42 H 9.171257 8.561781 10.321339 9.782309 10.604328 43 H 2.918825 4.306077 4.251702 5.305727 5.288018 44 H 9.808537 8.415103 10.570412 9.286703 10.334957 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306392 3.327114 0.000000 34 H 9.856668 2.570087 1.773806 0.000000 35 H 8.143561 3.051623 4.220265 4.676700 0.000000 36 H 9.884988 2.508026 4.710711 4.521314 1.771463 37 H 8.978664 2.481900 4.887174 4.824646 1.768657 38 H 8.657679 4.021543 2.529924 3.476779 3.440751 39 H 10.394494 4.259546 4.486743 4.652163 3.443398 40 H 13.879111 4.514129 6.118356 4.702428 6.482707 41 H 12.867560 5.747763 6.554956 6.208623 5.499042 42 H 11.900086 4.686914 3.637235 2.543455 6.701511 43 H 6.622182 5.159573 4.588959 5.145645 5.893026 44 H 11.350301 6.844942 4.764523 5.173378 7.097581 45 H 4.571779 6.839146 5.867998 6.892929 6.635767 46 H 4.588670 5.532926 4.465377 5.913548 3.687800 47 H 2.665194 8.940579 7.656435 8.957680 8.102573 48 H 2.666931 8.006110 6.663969 8.250457 5.947647 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784951 0.000000 39 H 3.028819 4.587625 2.402021 0.000000 40 H 5.014958 6.205169 5.974237 4.938198 0.000000 41 H 4.424300 6.190695 4.727877 2.497203 4.284116 42 H 6.213481 6.991132 4.555035 5.339293 4.215621 43 H 6.831301 5.669609 6.558443 8.232413 9.326655 44 H 7.099121 8.263960 3.743656 4.595565 6.582408 45 H 7.974334 6.750560 7.385408 9.197521 11.157816 46 H 5.407405 4.835884 4.356379 5.888396 9.426281 47 H 9.672779 8.510432 8.749157 10.620540 13.244717 48 H 7.710282 7.102991 6.418255 7.943938 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129857 0.000000 43 H 10.389996 7.450794 0.000000 44 H 5.499780 4.153195 9.282435 0.000000 45 H 11.556351 9.167853 2.261207 10.224051 0.000000 46 H 8.355380 8.021478 4.768567 7.681384 4.279781 47 H 13.081440 11.122987 4.704111 11.483406 2.451530 48 H 10.377522 10.221771 6.322812 9.308816 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3697422913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3299093365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3381 3121. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000279 -0.000003370 -0.000002225 2 9 0.000000190 -0.000003770 -0.000001483 3 9 0.000000467 -0.000000416 -0.000001600 4 8 0.000000211 0.000001379 0.000000419 5 7 -0.000001112 -0.000001713 0.000002908 6 7 0.000000370 0.000000317 -0.000001329 7 7 -0.000000938 -0.000000381 0.000003751 8 7 -0.000001263 -0.000002808 0.000005026 9 7 -0.000000259 0.000005632 0.000001895 10 6 0.000000019 -0.000000432 -0.000000253 11 6 0.000000434 -0.000000550 -0.000002123 12 6 -0.000000320 -0.000001985 0.000001373 13 6 0.000000115 -0.000000383 -0.000000783 14 6 0.000000935 0.000000952 -0.000003588 15 6 0.000000483 -0.000001172 -0.000001535 16 6 0.000000027 -0.000002200 -0.000000960 17 6 0.000000233 0.000001284 -0.000000381 18 6 -0.000000056 -0.000000625 -0.000001141 19 6 0.000000525 -0.000002124 -0.000001378 20 6 0.000000176 0.000001299 -0.000000715 21 6 -0.000001025 -0.000003363 0.000003572 22 6 0.000000327 -0.000002604 -0.000001201 23 6 0.000000215 -0.000000362 -0.000001611 24 6 0.000000313 0.000000770 -0.000000316 25 6 -0.000001375 -0.000000476 0.000005181 26 6 0.000000188 0.000000092 -0.000000205 27 6 0.000000093 0.000002759 -0.000000206 28 6 -0.000000094 0.000001300 0.000000509 29 6 -0.000000055 0.000003913 0.000000704 30 6 -0.000000008 0.000003362 0.000000574 31 6 -0.000000156 0.000004580 0.000001436 32 1 0.000000643 -0.000002039 -0.000002802 33 1 -0.000000465 -0.000001726 0.000001777 34 1 -0.000000362 -0.000003478 0.000000480 35 1 0.000000808 0.000002331 -0.000002774 36 1 0.000001035 0.000001370 -0.000003665 37 1 0.000001247 0.000000786 -0.000004804 38 1 -0.000000552 0.000001528 0.000001857 39 1 0.000000095 0.000002668 0.000000064 40 1 0.000000310 -0.000003508 -0.000001987 41 1 0.000000264 0.000002675 -0.000000619 42 1 -0.000000879 -0.000004474 0.000002618 43 1 0.000000213 -0.000003493 -0.000001310 44 1 -0.000001530 0.000000372 0.000006087 45 1 0.000000118 -0.000001379 -0.000000751 46 1 0.000000176 0.000003167 0.000000065 47 1 -0.000000015 0.000000844 0.000000374 48 1 -0.000000045 0.000005450 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000079 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= -3.18D-12 DEPred=-2.87D-11 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00145 0.00323 0.00337 0.00373 0.00619 Eigenvalues --- 0.00834 0.00952 0.01137 0.01537 0.01581 Eigenvalues --- 0.01811 0.01862 0.01933 0.02108 0.02121 Eigenvalues --- 0.02180 0.02185 0.02201 0.02223 0.02227 Eigenvalues --- 0.02241 0.02248 0.02255 0.02284 0.02292 Eigenvalues --- 0.02314 0.02317 0.02326 0.02335 0.02428 Eigenvalues --- 0.02529 0.02670 0.03010 0.03136 0.04098 Eigenvalues --- 0.04927 0.05139 0.05585 0.05620 0.05681 Eigenvalues --- 0.05768 0.05974 0.06216 0.06425 0.06846 Eigenvalues --- 0.07809 0.08455 0.08560 0.09414 0.12902 Eigenvalues --- 0.14894 0.15409 0.15588 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16015 Eigenvalues --- 0.16039 0.16142 0.16184 0.17036 0.17406 Eigenvalues --- 0.18001 0.19573 0.20766 0.22044 0.22165 Eigenvalues --- 0.22362 0.23026 0.23282 0.24023 0.24201 Eigenvalues --- 0.24627 0.24926 0.24937 0.25085 0.25205 Eigenvalues --- 0.25306 0.25660 0.25922 0.26261 0.27868 Eigenvalues --- 0.28707 0.28840 0.29882 0.31328 0.32492 Eigenvalues --- 0.33482 0.33767 0.34394 0.34930 0.34978 Eigenvalues --- 0.35039 0.35281 0.35331 0.35474 0.35885 Eigenvalues --- 0.35930 0.35960 0.36007 0.36053 0.36151 Eigenvalues --- 0.36235 0.36240 0.36568 0.36642 0.36721 Eigenvalues --- 0.37329 0.41468 0.42351 0.42929 0.43706 Eigenvalues --- 0.44045 0.44820 0.45143 0.46230 0.47098 Eigenvalues --- 0.47136 0.47548 0.47918 0.48228 0.48442 Eigenvalues --- 0.49278 0.49684 0.50204 0.51212 0.53279 Eigenvalues --- 0.53951 0.54264 0.55788 0.57378 0.62088 Eigenvalues --- 0.65417 0.66086 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.60569234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51345 0.48655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 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0.00000 0.00000 2.07134 A74 2.10431 0.00000 -0.00000 0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 -0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 -0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A84 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 -0.00000 0.00000 3.13504 D5 -2.87137 0.00000 -0.00001 -0.00000 -0.00001 -2.87138 D6 -0.79457 -0.00000 -0.00001 -0.00000 -0.00001 -0.79459 D7 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0.00000 0.00000 0.00000 0.00281 D80 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D81 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 0.00000 0.00000 0.00000 0.00000 -0.00651 D85 0.00403 0.00000 -0.00000 0.00000 -0.00000 0.00403 D86 -3.13595 0.00000 -0.00000 0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D88 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D89 -3.03546 -0.00000 -0.00003 0.00000 -0.00003 -3.03549 D90 0.10638 -0.00000 -0.00003 0.00000 -0.00003 0.10634 D91 0.11193 -0.00000 -0.00004 0.00000 -0.00004 0.11190 D92 -3.02942 -0.00000 -0.00004 0.00000 -0.00004 -3.02945 D93 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000026 0.000004 NO Predicted change in Energy=-2.604840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591615 2.605002 2 9 0 -3.552943 -0.920457 1.743595 3 9 0 -6.929925 -0.948423 -1.487230 4 8 0 -0.781897 0.294409 -1.226492 5 7 0 -2.161052 1.985834 0.795429 6 7 0 1.557124 -1.052897 0.243441 7 7 0 -1.950192 2.721884 -0.316284 8 7 0 -3.767412 3.465816 0.787338 9 7 0 8.635613 0.817404 -1.739848 10 6 0 -1.499674 -0.194223 -0.122509 11 6 0 -0.867839 -1.558423 0.270551 12 6 0 -1.360720 0.809224 1.041896 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773110 -2.485089 -0.938210 15 6 0 0.485779 -1.379692 0.890911 16 6 0 -3.928624 -0.755498 0.453834 17 6 0 -3.409841 -0.237388 -1.795166 18 6 0 2.648441 -0.944551 1.073024 19 6 0 -5.262025 -0.945824 0.152880 20 6 0 -4.739060 -0.419186 -2.150576 21 6 0 -3.254289 2.433115 1.428330 22 6 0 2.387833 -1.199249 2.391996 23 6 0 -5.642917 -0.770317 -1.165499 24 6 0 3.942549 -0.573192 0.491532 25 6 0 -2.938426 3.596714 -0.272040 26 6 0 5.117091 -0.566012 1.250331 27 6 0 4.007930 -0.215482 -0.858617 28 6 0 6.324077 -0.208067 0.682063 29 6 0 5.210731 0.143272 -1.437235 30 6 0 6.377867 0.149756 -0.668843 31 6 0 7.623597 0.518323 -1.260301 32 1 0 -1.528122 -1.995594 1.020878 33 1 0 -0.314387 1.100777 1.115767 34 1 0 -1.681946 0.381179 1.986599 35 1 0 -0.089570 -2.061808 -1.669584 36 1 0 -1.750883 -2.614199 -1.399432 37 1 0 -0.400404 -3.461568 -0.634113 38 1 0 -1.004131 1.236119 -1.314561 39 1 0 -2.679875 0.031759 -2.543816 40 1 0 -5.973355 -1.216765 0.917394 41 1 0 -5.075837 -0.292629 -3.168445 42 1 0 -3.625300 1.984710 2.334758 43 1 0 3.061753 -1.176703 3.230775 44 1 0 -3.056500 4.353969 -1.028590 45 1 0 5.093235 -0.849742 2.293123 46 1 0 3.098794 -0.222823 -1.441271 47 1 0 7.227962 -0.206450 1.273755 48 1 0 5.254344 0.419898 -2.480740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532008 4.239813 6.277807 0.000000 5 N 4.945820 3.359004 6.046697 2.975089 0.000000 6 N 2.557870 5.327362 8.662340 3.073590 4.833572 7 N 5.861029 4.480911 6.296031 2.843594 1.349866 8 N 7.011082 4.494421 5.887330 4.798608 2.184217 9 N 9.332587 12.795133 15.667416 9.445980 11.151719 10 C 3.792995 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549694 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824994 14 C 3.953192 4.167448 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282709 16 C 5.203665 1.353452 3.579491 3.718561 3.279619 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914637 4.311614 5.638745 19 C 6.511297 2.334948 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787853 3.381572 5.783216 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037029 5.778074 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607276 11.057441 5.101444 6.625324 25 C 6.977955 4.984501 6.169848 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455466 7.725945 27 C 4.959937 8.027159 10.980393 4.830917 6.755590 28 C 6.070184 9.959411 13.450744 7.374952 8.764900 29 C 6.275320 9.383559 12.189742 5.998236 7.919786 30 C 6.752023 10.275515 13.378082 7.182904 8.855983 31 C 8.175698 11.662269 14.629007 8.408544 10.105393 32 H 2.792024 2.403776 6.047036 3.294182 4.037722 33 H 3.250920 3.868824 7.398659 2.520908 2.072708 34 H 3.180733 2.292147 6.432465 3.337899 2.055079 35 H 4.378751 4.994740 6.932773 2.495477 5.172112 36 H 4.823061 3.999350 5.441047 3.070642 5.113312 37 H 3.908740 4.695662 7.048287 3.821493 5.900650 38 H 5.136576 4.527646 6.317996 0.971577 2.520436 39 H 6.388161 4.477819 4.487767 2.325220 3.903607 40 H 6.927742 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.646001 2.965587 5.842209 4.860510 2.124513 43 H 2.444681 6.784657 11.051937 6.066717 6.573450 44 H 7.932854 5.979217 6.582487 4.657577 3.120406 45 H 4.431690 8.663912 12.603856 6.943627 7.931473 46 H 4.881840 7.407811 10.055039 3.920895 6.127559 47 H 6.771004 10.814733 14.443660 8.405946 9.653419 48 H 7.094601 9.859506 12.301047 6.166448 8.256727 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004661 2.252489 0.000000 9 N 7.585280 10.849554 12.931967 0.000000 10 C 3.196131 2.957058 4.400720 10.313254 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552300 2.418760 3.593668 10.376166 1.543390 13 C 4.629817 3.287478 4.147085 11.734625 1.526369 14 C 2.979507 5.374466 6.881615 10.003656 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497830 4.074244 4.237535 12.850926 2.558710 17 C 5.430628 3.615931 4.528897 12.091675 2.539367 18 C 1.375108 6.043207 7.790772 6.845652 4.381684 19 C 6.820591 4.963914 4.700954 14.136327 3.846561 20 C 6.765710 4.583529 4.966758 13.437995 3.828483 21 C 6.058542 2.197211 1.319333 12.410384 3.519471 22 C 2.308199 6.444263 7.888270 7.757176 4.737671 23 C 7.342040 5.152946 5.027515 14.378009 4.311168 24 C 2.445797 6.799595 8.708880 5.379374 5.489851 25 C 6.488033 1.320565 1.351530 11.993223 4.057532 26 C 3.731521 7.950537 9.767517 4.820270 6.767902 27 C 2.814649 6.664942 8.758827 4.822745 5.556618 28 C 4.861066 8.834298 10.739955 3.501491 7.865024 29 C 4.195753 7.693151 9.828279 3.503690 6.846309 30 C 5.051555 8.723343 10.772345 2.586546 7.903952 31 C 6.444538 9.869360 11.943016 1.159134 9.221517 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983591 2.711940 4.198173 9.398794 2.148315 34 H 3.948005 3.294560 3.911826 10.978557 2.193775 35 H 2.718302 5.308205 7.079379 9.188232 2.805300 36 H 4.009938 5.448552 6.768673 10.943997 2.747712 37 H 3.225478 6.382628 7.832363 10.058919 3.485065 38 H 3.771868 2.024620 4.126166 9.658201 1.926766 39 H 5.186274 3.568068 4.906330 11.371186 2.703085 40 H 7.562352 5.763745 5.177805 14.987352 4.705402 41 H 7.497676 5.195360 5.611248 13.830290 4.698548 42 H 6.360674 3.221403 2.146713 12.972856 3.912057 43 H 3.347149 7.273252 8.611670 7.729907 5.745990 44 H 7.220651 2.096426 2.142850 12.235959 4.891906 45 H 4.092255 8.317174 9.970080 5.620736 7.052052 46 H 2.429820 5.952239 8.106635 5.641594 4.783917 47 H 5.825498 9.764316 11.602602 3.480167 8.838627 48 H 4.822833 7.866978 10.067275 3.484238 7.180192 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376079 5.854065 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430219 5.995456 5.367906 22 C 3.902427 4.461881 6.132113 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508052 6.981463 5.285542 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145262 6.625462 8.270997 6.570162 4.715963 27 C 5.181856 5.786568 6.988443 5.292994 4.101436 28 C 7.329151 7.760184 9.367132 7.627592 5.958359 29 C 6.539214 7.055037 8.251938 6.554667 5.483143 30 C 7.503372 7.952814 9.363891 7.625709 6.284007 31 C 8.874732 9.279153 10.659613 8.923503 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705781 3.898969 2.123131 3.542351 4.879642 40 H 5.157657 5.039498 3.415598 5.665198 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750656 6.231084 5.504985 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007646 45 H 6.334622 6.780212 8.538492 6.894191 4.845173 46 H 4.521984 5.207543 6.144327 4.512489 3.688532 47 H 8.268993 8.651636 10.348435 8.608259 6.854203 48 H 6.997462 7.504638 8.500751 6.866479 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188880 6.810073 4.132191 4.811314 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873374 7.707101 1.466546 9.218337 9.076056 25 C 4.522072 4.152407 7.324300 5.119993 4.785253 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062446 7.476692 2.472041 9.353534 8.844234 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376126 8.636393 3.748345 10.648625 9.991174 30 C 10.406904 9.859905 4.259135 11.720180 11.229662 31 C 11.747965 11.072215 5.686526 13.045308 12.430076 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116627 4.454891 3.600492 5.440115 5.705876 34 H 2.947705 4.203569 4.620003 4.235614 5.206030 35 H 4.577520 3.790578 4.033221 5.596525 4.954525 36 H 3.410560 2.925402 5.315526 4.185842 3.783054 37 H 4.577639 4.560712 4.306408 5.530253 5.511777 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694722 7.037924 4.003435 5.209357 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391182 4.668303 8.064581 5.860718 5.183906 45 H 9.207921 9.454702 2.733980 10.574559 10.798420 46 H 7.297929 6.518265 2.654316 8.542093 7.872333 47 H 11.200140 11.071679 4.642962 12.561959 12.449133 48 H 9.711857 8.716085 4.613208 10.926810 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855568 2.533940 9.729634 0.000000 25 C 2.084465 7.646397 5.213780 8.082016 0.000000 26 C 8.894180 3.025432 11.029767 1.398348 9.194414 27 C 8.061328 3.762844 9.671653 1.398261 7.945361 28 C 9.963826 4.404580 12.121821 2.416876 10.058858 29 C 9.225584 4.943088 10.895419 2.416971 8.927076 30 C 10.118809 5.206623 12.066170 2.792830 9.941443 31 C 11.367654 6.610790 13.329290 4.220241 11.045790 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771057 6.090846 4.616638 3.878311 34 H 2.644687 4.384655 5.191431 5.897541 4.125513 35 H 6.310059 4.835076 5.723785 4.810861 6.487525 36 H 5.977612 5.788435 4.313068 6.336925 6.423139 37 H 6.866267 4.695709 5.916853 5.335825 7.509461 38 H 3.744257 5.583457 5.056317 5.568233 3.225020 39 H 4.677009 7.180480 3.364922 7.309980 4.235177 40 H 4.579956 8.490243 2.155678 9.945888 5.813358 41 H 5.646066 9.351301 2.135780 9.736809 5.299498 42 H 1.077184 6.804310 4.890066 8.198334 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429554 44 H 3.124942 8.495847 5.741655 8.693353 1.076915 45 H 9.011447 2.729676 11.279776 2.155525 9.531978 46 H 7.459911 4.019056 8.763179 2.137852 7.239060 47 H 10.810586 5.065862 13.112110 3.397103 10.963985 48 H 9.577614 5.880652 11.040687 3.397268 9.060463 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683067 4.930837 6.780145 6.161295 6.991104 34 H 6.904069 6.389518 8.132983 7.699885 8.489141 35 H 6.154074 4.566847 7.078238 5.745394 6.907983 36 H 7.641033 6.261809 8.679117 7.487933 8.616831 37 H 6.509848 5.479132 7.585264 6.717493 7.680353 38 H 6.877187 5.237918 7.731417 6.311408 7.489395 39 H 8.691695 6.901287 9.567390 7.968602 9.250521 40 H 11.114509 10.187385 12.340975 11.509898 12.527418 41 H 11.112880 9.373157 12.032938 10.440334 11.731626 42 H 9.171236 8.561815 10.321325 9.782344 10.604340 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808532 8.415162 10.570418 9.286769 10.334995 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306415 3.327111 0.000000 34 H 9.856688 2.570083 1.773806 0.000000 35 H 8.143557 3.051623 4.220269 4.676700 0.000000 36 H 9.884985 2.508026 4.710711 4.521310 1.771463 37 H 8.978654 2.481899 4.887174 4.824643 1.768657 38 H 8.657706 4.021543 2.529933 3.476781 3.440753 39 H 10.394503 4.259547 4.486746 4.652163 3.443397 40 H 13.879120 4.514131 6.118355 4.702426 6.482706 41 H 12.867567 5.747764 6.554957 6.208622 5.499040 42 H 11.900101 4.686924 3.637227 2.543453 6.701526 43 H 6.622182 5.159572 4.588953 5.145644 5.893027 44 H 11.350346 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839149 5.867969 6.892909 6.635783 46 H 4.588670 5.532924 4.465441 5.913593 3.687771 47 H 2.665194 8.940581 7.656424 8.957673 8.102584 48 H 2.666931 8.006108 6.664024 8.250498 5.947625 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028817 4.587623 2.402014 0.000000 40 H 5.014956 6.205167 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727869 2.497203 4.284116 42 H 6.213500 6.991144 4.555045 5.339319 4.215652 43 H 6.831302 5.669613 6.558445 8.232411 9.326656 44 H 7.099122 8.263963 3.743660 4.595570 6.582399 45 H 7.974348 6.750586 7.385396 9.197514 11.157811 46 H 5.407383 4.835841 4.356439 5.888415 9.426299 47 H 9.672788 8.510447 8.749156 10.620538 13.244715 48 H 7.710264 7.102955 6.418309 7.943957 11.844289 41 42 43 44 45 41 H 0.000000 42 H 6.129892 0.000000 43 H 10.389995 7.450775 0.000000 44 H 5.499780 4.153195 9.282433 0.000000 45 H 11.556346 9.167808 2.261197 10.224020 0.000000 46 H 8.355393 8.021535 4.768572 7.681470 4.279781 47 H 13.081439 11.122958 4.704106 11.483396 2.451529 48 H 10.377537 10.221825 6.322815 9.308909 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688943641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3290614302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2807 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2359 2220. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000376 -0.000003467 -0.000002057 2 9 0.000000182 -0.000003795 -0.000001420 3 9 0.000000407 -0.000000415 -0.000001658 4 8 -0.000000071 0.000001476 0.000000521 5 7 -0.000000641 -0.000001994 0.000002754 6 7 0.000000379 0.000000230 -0.000001236 7 7 -0.000001093 -0.000000271 0.000004020 8 7 -0.000001388 -0.000002390 0.000004703 9 7 -0.000000201 0.000005661 0.000001883 10 6 0.000000040 -0.000000352 -0.000000215 11 6 0.000000517 -0.000000710 -0.000002123 12 6 -0.000000433 -0.000001939 0.000001217 13 6 0.000000127 -0.000000414 -0.000000562 14 6 0.000000932 0.000001056 -0.000003440 15 6 0.000000351 -0.000001106 -0.000001789 16 6 0.000000193 -0.000002092 -0.000001188 17 6 0.000000166 0.000001313 -0.000000417 18 6 0.000000285 -0.000000570 -0.000000981 19 6 0.000000331 -0.000002140 -0.000001548 20 6 0.000000241 0.000001334 -0.000000765 21 6 -0.000001017 -0.000003259 0.000003416 22 6 0.000000263 -0.000002519 -0.000001472 23 6 0.000000312 -0.000000410 -0.000001290 24 6 0.000000088 0.000000730 -0.000000401 25 6 -0.000001356 -0.000000698 0.000005156 26 6 0.000000058 0.000000077 -0.000000343 27 6 0.000000089 0.000002693 0.000000157 28 6 0.000000010 0.000001332 0.000000280 29 6 -0.000000033 0.000003972 0.000000697 30 6 -0.000000054 0.000003282 0.000000828 31 6 -0.000000141 0.000004593 0.000001389 32 1 0.000000622 -0.000002019 -0.000002799 33 1 -0.000000529 -0.000001719 0.000001708 34 1 -0.000000309 -0.000003461 0.000000594 35 1 0.000000832 0.000002354 -0.000002803 36 1 0.000001007 0.000001356 -0.000003698 37 1 0.000001272 0.000000754 -0.000004818 38 1 -0.000000401 0.000001501 0.000001853 39 1 0.000000127 0.000002654 0.000000015 40 1 0.000000344 -0.000003499 -0.000001981 41 1 0.000000276 0.000002666 -0.000000607 42 1 -0.000000952 -0.000004702 0.000002820 43 1 0.000000166 -0.000003497 -0.000001335 44 1 -0.000001565 0.000000327 0.000006197 45 1 0.000000126 -0.000001429 -0.000000722 46 1 0.000000142 0.000003207 0.000000040 47 1 -0.000000049 0.000000815 0.000000329 48 1 -0.000000028 0.000005487 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000028 Search for a local minimum. Step number 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= 4.09D-12 DEPred=-2.60D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00166 0.00284 0.00333 0.00406 0.00617 Eigenvalues --- 0.00837 0.00968 0.01135 0.01541 0.01589 Eigenvalues --- 0.01807 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02223 0.02228 Eigenvalues --- 0.02241 0.02248 0.02255 0.02285 0.02292 Eigenvalues --- 0.02312 0.02317 0.02325 0.02335 0.02430 Eigenvalues --- 0.02529 0.02674 0.03002 0.03165 0.04097 Eigenvalues --- 0.04934 0.05162 0.05594 0.05679 0.05690 Eigenvalues --- 0.05767 0.05980 0.06229 0.06410 0.06870 Eigenvalues --- 0.07886 0.08440 0.08582 0.09417 0.12924 Eigenvalues --- 0.14796 0.15477 0.15604 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16014 Eigenvalues --- 0.16040 0.16141 0.16185 0.17036 0.17394 Eigenvalues --- 0.18041 0.19570 0.20965 0.21986 0.22126 Eigenvalues --- 0.22416 0.22990 0.23251 0.24015 0.24224 Eigenvalues --- 0.24617 0.24926 0.24936 0.25066 0.25224 Eigenvalues --- 0.25276 0.25692 0.25932 0.26216 0.27845 Eigenvalues --- 0.28723 0.28843 0.29879 0.31320 0.32426 Eigenvalues --- 0.33471 0.33792 0.34374 0.34917 0.34980 Eigenvalues --- 0.35031 0.35260 0.35331 0.35462 0.35887 Eigenvalues --- 0.35931 0.35958 0.36010 0.36054 0.36151 Eigenvalues --- 0.36198 0.36243 0.36568 0.36633 0.36718 Eigenvalues --- 0.37341 0.41465 0.42341 0.42930 0.43718 Eigenvalues --- 0.43996 0.44932 0.45097 0.46229 0.47093 Eigenvalues --- 0.47188 0.47543 0.47975 0.48238 0.48443 Eigenvalues --- 0.49277 0.49671 0.50245 0.51214 0.53266 Eigenvalues --- 0.53936 0.54265 0.56045 0.57368 0.62087 Eigenvalues --- 0.65508 0.66070 1.29013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.23140171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70061 0.29939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 -0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 0.00000 2.61208 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 -0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A15 1.93689 -0.00000 -0.00000 0.00000 0.00000 1.93689 A16 1.94658 0.00000 -0.00000 0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 0.00000 2.14005 A28 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 A30 1.91300 0.00000 -0.00000 0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 -0.00000 0.00000 -0.00000 1.89595 A36 1.98655 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3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.246320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591617 2.605004 2 9 0 -3.552943 -0.920454 1.743597 3 9 0 -6.929925 -0.948423 -1.487228 4 8 0 -0.781896 0.294405 -1.226493 5 7 0 -2.161050 1.985835 0.795425 6 7 0 1.557123 -1.052898 0.243443 7 7 0 -1.950187 2.721883 -0.316289 8 7 0 -3.767409 3.465817 0.787329 9 7 0 8.635609 0.817413 -1.739848 10 6 0 -1.499674 -0.194224 -0.122509 11 6 0 -0.867840 -1.558424 0.270554 12 6 0 -1.360718 0.809225 1.041894 13 6 0 -2.968094 -0.399481 -0.485018 14 6 0 -0.773111 -2.485092 -0.938206 15 6 0 0.485778 -1.379693 0.890913 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409841 -0.237391 -1.795166 18 6 0 2.648441 -0.944553 1.073026 19 6 0 -5.262025 -0.945822 0.152882 20 6 0 -4.739060 -0.419189 -2.150576 21 6 0 -3.254287 2.433117 1.428324 22 6 0 2.387834 -1.199251 2.391997 23 6 0 -5.642917 -0.770317 -1.165497 24 6 0 3.942548 -0.573192 0.491533 25 6 0 -2.938421 3.596714 -0.272048 26 6 0 5.117093 -0.566027 1.250328 27 6 0 4.007925 -0.215466 -0.858612 28 6 0 6.324078 -0.208079 0.682059 29 6 0 5.210725 0.143291 -1.437230 30 6 0 6.377865 0.149760 -0.668843 31 6 0 7.623594 0.518329 -1.260301 32 1 0 -1.528123 -1.995594 1.020881 33 1 0 -0.314385 1.100776 1.115766 34 1 0 -1.681945 0.381181 1.986598 35 1 0 -0.089570 -2.061813 -1.669580 36 1 0 -1.750884 -2.614203 -1.399428 37 1 0 -0.400406 -3.461571 -0.634107 38 1 0 -1.004129 1.236115 -1.314563 39 1 0 -2.679874 0.031754 -2.543816 40 1 0 -5.973355 -1.216761 0.917397 41 1 0 -5.075837 -0.292633 -3.168444 42 1 0 -3.625300 1.984713 2.334751 43 1 0 3.061754 -1.176704 3.230777 44 1 0 -3.056494 4.353968 -1.028599 45 1 0 5.093240 -0.849771 2.293116 46 1 0 3.098787 -0.222796 -1.441263 47 1 0 7.227965 -0.206474 1.273747 48 1 0 5.254335 0.419929 -2.480731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532010 4.239813 6.277807 0.000000 5 N 4.945823 3.359004 6.046697 2.975089 0.000000 6 N 2.557870 5.327361 8.662339 3.073588 4.833569 7 N 5.861032 4.480912 6.296033 2.843594 1.349866 8 N 7.011086 4.494420 5.887327 4.798606 2.184217 9 N 9.332587 12.795130 15.667413 9.445976 11.151711 10 C 3.792996 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549696 2.879240 6.364106 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953191 4.167448 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282709 16 C 5.203666 1.353452 3.579491 3.718561 3.279619 17 C 6.194919 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237580 9.914636 4.311614 5.638744 19 C 6.511298 2.334947 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594475 21 C 5.787857 3.381571 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037029 5.778076 23 C 7.454660 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607275 11.057439 5.101442 6.625321 25 C 6.977958 4.984502 6.169849 4.057932 2.082963 26 C 4.699758 8.691286 12.360060 6.455467 7.725950 27 C 4.959936 8.027155 10.980389 4.830910 6.755576 28 C 6.070184 9.959411 13.450744 7.374953 8.764902 29 C 6.275319 9.383554 12.189739 5.998229 7.919772 30 C 6.752023 10.275512 13.378080 7.182901 8.855976 31 C 8.175698 11.662266 14.629004 8.408540 10.105386 32 H 2.792024 2.403776 6.047036 3.294182 4.037722 33 H 3.250923 3.868824 7.398659 2.520908 2.072708 34 H 3.180737 2.292146 6.432465 3.337899 2.055079 35 H 4.378750 4.994740 6.932773 2.495477 5.172111 36 H 4.823060 3.999351 5.441048 3.070642 5.113312 37 H 3.908738 4.695662 7.048287 3.821493 5.900650 38 H 5.136578 4.527646 6.317996 0.971577 2.520435 39 H 6.388162 4.477818 4.487767 2.325220 3.903607 40 H 6.927743 2.574646 2.601779 5.816454 4.980479 41 H 8.293886 5.180879 2.587313 4.749076 5.422146 42 H 5.646006 2.965585 5.842204 4.860509 2.124513 43 H 2.444682 6.784658 11.051938 6.066717 6.573452 44 H 7.932856 5.979219 6.582489 4.657576 3.120407 45 H 4.431690 8.663916 12.603858 6.943631 7.931485 46 H 4.881839 7.407804 10.055034 3.920882 6.127536 47 H 6.771005 10.814735 14.443661 8.405948 9.653425 48 H 7.094600 9.859499 12.301042 6.166438 8.256706 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004658 2.252489 0.000000 9 N 7.585280 10.849543 12.931957 0.000000 10 C 3.196130 2.957059 4.400719 10.313251 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552298 2.418760 3.593668 10.376161 1.543390 13 C 4.629816 3.287479 4.147083 11.734621 1.526369 14 C 2.979507 5.374466 6.881614 10.003658 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074246 4.237534 12.850923 2.558710 17 C 5.430627 3.615933 4.528894 12.091672 2.539367 18 C 1.375108 6.043205 7.790771 6.845652 4.381684 19 C 6.820590 4.963916 4.700953 14.136324 3.846561 20 C 6.765710 4.583531 4.966755 13.437992 3.828483 21 C 6.058540 2.197211 1.319333 12.410376 3.519470 22 C 2.308199 6.444263 7.888272 7.757175 4.737672 23 C 7.342039 5.152948 5.027513 14.378006 4.311168 24 C 2.445796 6.799590 8.708877 5.379374 5.489849 25 C 6.488030 1.320565 1.351530 11.993211 4.057532 26 C 3.731521 7.950540 9.767523 4.820270 6.767904 27 C 2.814649 6.664925 8.758812 4.822745 5.556612 28 C 4.861066 8.834299 10.739958 3.501492 7.865025 29 C 4.195753 7.693134 9.828262 3.503690 6.846303 30 C 5.051554 8.723334 10.772337 2.586546 7.903949 31 C 6.444538 9.869350 11.943007 1.159134 9.221513 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983589 2.711939 4.198174 9.398788 2.148315 34 H 3.948004 3.294560 3.911826 10.978552 2.193775 35 H 2.718302 5.308205 7.079378 9.188233 2.805300 36 H 4.009939 5.448553 6.768672 10.943998 2.747712 37 H 3.225480 6.382628 7.832362 10.058923 3.485065 38 H 3.771866 2.024619 4.126165 9.658194 1.926766 39 H 5.186274 3.568069 4.906327 11.371182 2.703085 40 H 7.562351 5.763747 5.177804 14.987349 4.705402 41 H 7.497675 5.195362 5.611245 13.830287 4.698548 42 H 6.360673 3.221403 2.146714 12.972850 3.912056 43 H 3.347149 7.273253 8.611673 7.729907 5.745991 44 H 7.220647 2.096426 2.142850 12.235945 4.891906 45 H 4.092254 8.317185 9.970095 5.620736 7.052056 46 H 2.429821 5.952213 8.106610 5.641594 4.783907 47 H 5.825497 9.764321 11.602611 3.480167 8.838629 48 H 4.822834 7.866952 10.067250 3.484238 7.180183 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376078 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430217 5.995455 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508050 6.981462 5.285542 3.572003 25 C 5.581861 3.462035 4.001976 6.490046 6.151605 26 C 6.145261 6.625466 8.270998 6.570159 4.715963 27 C 5.181856 5.786557 6.988439 5.292999 4.101436 28 C 7.329151 7.760186 9.367132 7.627590 5.958359 29 C 6.539213 7.055026 8.251933 6.554671 5.483143 30 C 7.503372 7.952810 9.363888 7.625710 6.284007 31 C 8.874731 9.279148 10.659610 8.923504 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705781 3.898969 2.123131 3.542351 4.879642 40 H 5.157657 5.039498 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750653 6.231082 5.504985 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334621 6.780221 8.538495 6.894185 4.845172 46 H 4.521984 5.207525 6.144319 4.512498 3.688532 47 H 8.268992 8.651641 10.348436 8.608255 6.854202 48 H 6.997462 7.504624 8.500744 6.866487 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188877 6.810073 4.132189 4.811311 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707099 1.466545 9.218336 9.076055 25 C 4.522073 4.152407 7.324299 5.119994 4.785253 26 C 9.082692 9.060443 2.503789 10.443885 10.427437 27 C 8.062441 7.476688 2.472041 9.353530 8.844230 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376121 8.636388 3.748345 10.648621 9.991169 30 C 10.406901 9.859902 4.259135 11.720178 11.229659 31 C 11.747962 11.072211 5.686526 13.045306 12.430073 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116628 4.454892 3.600491 5.440115 5.705876 34 H 2.947705 4.203569 4.620003 4.235614 5.206030 35 H 4.577520 3.790578 4.033220 5.596526 4.954525 36 H 3.410561 2.925402 5.315526 4.185842 3.783054 37 H 4.577639 4.560712 4.306408 5.530252 5.511777 38 H 3.955555 2.861756 4.878233 5.004391 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694718 7.037924 4.003430 5.209353 43 H 7.533538 8.247663 2.209210 8.877615 9.507128 44 H 5.391183 4.668303 8.064579 5.860720 5.183907 45 H 9.207924 9.454705 2.733980 10.574561 10.798422 46 H 7.297922 6.518258 2.654315 8.542087 7.872327 47 H 11.200141 11.071680 4.642962 12.561960 12.449133 48 H 9.711851 8.716078 4.613208 10.926804 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855566 2.533940 9.729633 0.000000 25 C 2.084465 7.646398 5.213781 8.082011 0.000000 26 C 8.894187 3.025432 11.029767 1.398348 9.194419 27 C 8.061314 3.762843 9.671649 1.398261 7.945344 28 C 9.963830 4.404580 12.121821 2.416876 10.058859 29 C 9.225570 4.943088 10.895415 2.416971 8.927058 30 C 10.118803 5.206623 12.066168 2.792830 9.941434 31 C 11.367647 6.610790 13.329287 4.220241 11.045779 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242815 3.771058 6.090846 4.616635 3.878311 34 H 2.644687 4.384657 5.191431 5.897540 4.125513 35 H 6.310058 4.835075 5.723786 4.810861 6.487525 36 H 5.977611 5.788435 4.313068 6.336926 6.423139 37 H 6.866266 4.695708 5.916853 5.335827 7.509460 38 H 3.744256 5.583458 5.056317 5.568231 3.225019 39 H 4.677006 7.180480 3.364923 7.309979 4.235176 40 H 4.579954 8.490243 2.155678 9.945887 5.813359 41 H 5.646063 9.351302 2.135780 9.736808 5.299498 42 H 1.077184 6.804314 4.890062 8.198333 3.140979 43 H 7.494800 1.076210 9.760311 2.939979 8.429555 44 H 3.124942 8.495847 5.741657 8.693348 1.076915 45 H 9.011461 2.729677 11.279778 2.155525 9.531992 46 H 7.459889 4.019054 8.763174 2.137852 7.239033 47 H 10.810595 5.065863 13.112111 3.397103 10.963992 48 H 9.577593 5.880651 11.040681 3.397268 9.060436 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448242 1.427412 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683071 4.930824 6.780147 6.161283 6.991099 34 H 6.904073 6.389509 8.132985 7.699876 8.489137 35 H 6.154070 4.566852 7.078236 5.745398 6.907984 36 H 7.641030 6.261813 8.679114 7.487937 8.616832 37 H 6.509844 5.479141 7.585261 6.717502 7.680356 38 H 6.877190 5.237906 7.731417 6.311396 7.489389 39 H 8.691696 6.901282 9.567390 7.968597 9.250518 40 H 11.114510 10.187382 12.340975 11.509894 12.527416 41 H 11.112881 9.373154 12.032938 10.440330 11.731624 42 H 9.171242 8.561803 10.321330 9.782332 10.604336 43 H 2.918822 4.306079 4.251700 5.305728 5.288017 44 H 9.808536 8.415143 10.570419 9.286748 10.334985 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306410 3.327111 0.000000 34 H 9.856683 2.570084 1.773806 0.000000 35 H 8.143558 3.051623 4.220268 4.676700 0.000000 36 H 9.884986 2.508026 4.710711 4.521311 1.771463 37 H 8.978658 2.481899 4.887174 4.824643 1.768657 38 H 8.657699 4.021543 2.529933 3.476781 3.440754 39 H 10.394499 4.259547 4.486746 4.652163 3.443398 40 H 13.879118 4.514131 6.118355 4.702426 6.482707 41 H 12.867564 5.747764 6.554958 6.208622 5.499041 42 H 11.900096 4.686923 3.637228 2.543453 6.701524 43 H 6.622182 5.159573 4.588955 5.145646 5.893027 44 H 11.350334 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839148 5.867981 6.892919 6.635777 46 H 4.588670 5.532925 4.465420 5.913579 3.687782 47 H 2.665194 8.940580 7.656430 8.957678 8.102579 48 H 2.666931 8.006109 6.664007 8.250486 5.947633 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028818 4.587624 2.402014 0.000000 40 H 5.014956 6.205167 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213497 6.991142 4.555044 5.339316 4.215648 43 H 6.831302 5.669612 6.558446 8.232411 9.326657 44 H 7.099122 8.263963 3.743659 4.595569 6.582401 45 H 7.974342 6.750576 7.385403 9.197517 11.157814 46 H 5.407391 4.835857 4.356419 5.888408 9.426293 47 H 9.672784 8.510441 8.749159 10.620538 13.244717 48 H 7.710270 7.102969 6.418293 7.943950 11.844284 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389995 7.450779 0.000000 44 H 5.499781 4.153195 9.282433 0.000000 45 H 11.556348 9.167823 2.261200 10.224033 0.000000 46 H 8.355388 8.021516 4.768570 7.681441 4.279781 47 H 13.081439 11.122967 4.704107 11.483403 2.451529 48 H 10.377531 10.221807 6.322814 9.308879 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690611805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292282440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000367 -0.000003457 -0.000002057 2 9 0.000000179 -0.000003798 -0.000001398 3 9 0.000000406 -0.000000417 -0.000001658 4 8 -0.000000071 0.000001467 0.000000529 5 7 -0.000000783 -0.000001962 0.000002843 6 7 0.000000350 0.000000213 -0.000001227 7 7 -0.000001025 -0.000000274 0.000003930 8 7 -0.000001338 -0.000002477 0.000004815 9 7 -0.000000256 0.000005639 0.000001907 10 6 0.000000048 -0.000000381 -0.000000228 11 6 0.000000507 -0.000000704 -0.000002124 12 6 -0.000000413 -0.000001981 0.000001216 13 6 0.000000134 -0.000000395 -0.000000605 14 6 0.000000930 0.000001053 -0.000003441 15 6 0.000000404 -0.000001093 -0.000001802 16 6 0.000000208 -0.000002090 -0.000001178 17 6 0.000000161 0.000001316 -0.000000411 18 6 0.000000245 -0.000000552 -0.000001022 19 6 0.000000301 -0.000002149 -0.000001547 20 6 0.000000254 0.000001335 -0.000000755 21 6 -0.000001021 -0.000003233 0.000003418 22 6 0.000000254 -0.000002541 -0.000001432 23 6 0.000000321 -0.000000403 -0.000001318 24 6 0.000000120 0.000000738 -0.000000403 25 6 -0.000001388 -0.000000671 0.000005120 26 6 0.000000036 0.000000090 -0.000000329 27 6 0.000000076 0.000002673 0.000000155 28 6 -0.000000018 0.000001322 0.000000382 29 6 -0.000000102 0.000003943 0.000000649 30 6 -0.000000116 0.000003268 0.000000826 31 6 0.000000060 0.000004655 0.000001302 32 1 0.000000624 -0.000002021 -0.000002800 33 1 -0.000000519 -0.000001708 0.000001706 34 1 -0.000000310 -0.000003463 0.000000593 35 1 0.000000831 0.000002355 -0.000002802 36 1 0.000001009 0.000001356 -0.000003697 37 1 0.000001271 0.000000758 -0.000004819 38 1 -0.000000404 0.000001507 0.000001858 39 1 0.000000116 0.000002652 0.000000023 40 1 0.000000345 -0.000003504 -0.000001977 41 1 0.000000277 0.000002668 -0.000000597 42 1 -0.000000924 -0.000004674 0.000002765 43 1 0.000000176 -0.000003497 -0.000001324 44 1 -0.000001563 0.000000339 0.000006184 45 1 0.000000125 -0.000001395 -0.000000719 46 1 0.000000151 0.000003182 0.000000035 47 1 -0.000000024 0.000000846 0.000000341 48 1 -0.000000011 0.000005463 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001973 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 0.000000025 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= -3.05D-11 DEPred=-4.25D-12 R= 7.18D+00 Trust test= 7.18D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00322 0.00352 0.00376 0.00623 Eigenvalues --- 0.00832 0.00954 0.01145 0.01539 0.01581 Eigenvalues --- 0.01813 0.01862 0.01934 0.02109 0.02121 Eigenvalues --- 0.02180 0.02184 0.02200 0.02223 0.02228 Eigenvalues --- 0.02241 0.02248 0.02255 0.02284 0.02292 Eigenvalues --- 0.02314 0.02317 0.02325 0.02335 0.02429 Eigenvalues --- 0.02529 0.02672 0.03007 0.03138 0.04101 Eigenvalues --- 0.04920 0.05139 0.05588 0.05650 0.05682 Eigenvalues --- 0.05767 0.05971 0.06204 0.06397 0.06851 Eigenvalues --- 0.07755 0.08459 0.08557 0.09416 0.12916 Eigenvalues --- 0.14883 0.15427 0.15594 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16014 Eigenvalues --- 0.16039 0.16141 0.16171 0.17024 0.17415 Eigenvalues --- 0.17998 0.19511 0.20756 0.22050 0.22190 Eigenvalues --- 0.22382 0.23013 0.23274 0.24025 0.24187 Eigenvalues --- 0.24617 0.24928 0.24933 0.25074 0.25192 Eigenvalues --- 0.25283 0.25670 0.25931 0.26261 0.27867 Eigenvalues --- 0.28702 0.28837 0.29881 0.31350 0.32463 Eigenvalues --- 0.33481 0.33777 0.34333 0.34926 0.34978 Eigenvalues --- 0.35031 0.35264 0.35325 0.35475 0.35886 Eigenvalues --- 0.35933 0.35963 0.36010 0.36055 0.36151 Eigenvalues --- 0.36195 0.36233 0.36570 0.36628 0.36715 Eigenvalues --- 0.37345 0.41387 0.42317 0.42929 0.43722 Eigenvalues --- 0.44099 0.44942 0.45174 0.46224 0.47094 Eigenvalues --- 0.47169 0.47564 0.47947 0.48215 0.48445 Eigenvalues --- 0.49264 0.49671 0.50256 0.51193 0.53274 Eigenvalues --- 0.53943 0.54252 0.55859 0.57364 0.62083 Eigenvalues --- 0.65459 0.66085 1.28968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.15536797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60262908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 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-3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.990766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591609 2.604999 2 9 0 -3.552943 -0.920474 1.743590 3 9 0 -6.929923 -0.948424 -1.487237 4 8 0 -0.781897 0.294420 -1.226486 5 7 0 -2.161058 1.985833 0.795442 6 7 0 1.557125 -1.052895 0.243438 7 7 0 -1.950195 2.721890 -0.316266 8 7 0 -3.767422 3.465811 0.787352 9 7 0 8.635621 0.817381 -1.739853 10 6 0 -1.499676 -0.194219 -0.122507 11 6 0 -0.867838 -1.558419 0.270547 12 6 0 -1.360725 0.809223 1.041904 13 6 0 -2.968095 -0.399477 -0.485020 14 6 0 -0.773107 -2.485080 -0.938218 15 6 0 0.485780 -1.379689 0.890907 16 6 0 -3.928624 -0.755506 0.453830 17 6 0 -3.409841 -0.237376 -1.795166 18 6 0 2.648442 -0.944547 1.073022 19 6 0 -5.262025 -0.945833 0.152874 20 6 0 -4.739059 -0.419175 -2.150578 21 6 0 -3.254299 2.433107 1.428340 22 6 0 2.387833 -1.199244 2.391993 23 6 0 -5.642916 -0.770316 -1.165504 24 6 0 3.942551 -0.573192 0.491529 25 6 0 -2.938431 3.596718 -0.272021 26 6 0 5.117086 -0.565973 1.250339 27 6 0 4.007940 -0.215525 -0.858631 28 6 0 6.324073 -0.208033 0.682070 29 6 0 5.210743 0.143223 -1.437250 30 6 0 6.377872 0.149744 -0.668848 31 6 0 7.623604 0.518305 -1.260306 32 1 0 -1.528120 -1.995595 1.020872 33 1 0 -0.314393 1.100776 1.115780 34 1 0 -1.681953 0.381171 1.986603 35 1 0 -0.089567 -2.061795 -1.669590 36 1 0 -1.750880 -2.614189 -1.399442 37 1 0 -0.400401 -3.461560 -0.634125 38 1 0 -1.004132 1.236130 -1.314549 39 1 0 -2.679876 0.031779 -2.543813 40 1 0 -5.973354 -1.216783 0.917385 41 1 0 -5.075837 -0.292611 -3.168446 42 1 0 -3.625313 1.984696 2.334764 43 1 0 3.061753 -1.176699 3.230773 44 1 0 -3.056504 4.353977 -1.028567 45 1 0 5.093223 -0.849665 2.293141 46 1 0 3.098810 -0.222894 -1.441293 47 1 0 7.227952 -0.206386 1.273771 48 1 0 5.254363 0.419814 -2.480764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945813 3.359010 6.046698 2.975090 0.000000 6 N 2.557870 5.327362 8.662340 3.073591 4.833577 7 N 5.861020 4.480918 6.296036 2.843595 1.349866 8 N 7.011076 4.494429 5.887328 4.798607 2.184217 9 N 9.332588 12.795140 15.667420 9.445988 11.151739 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809154 12 C 3.549687 2.879242 6.364106 2.397010 1.444192 13 C 4.968298 2.362241 4.123332 2.410545 2.824995 14 C 3.953195 4.167442 6.369389 2.794422 4.992099 15 C 1.745063 4.153219 7.799629 2.982113 4.282710 16 C 5.203663 1.353452 3.579491 3.718561 3.279623 17 C 6.194917 3.606923 3.604356 2.740857 3.635020 18 C 2.534962 6.237581 9.914637 4.311613 5.638748 19 C 6.511296 2.334948 2.339200 4.848959 4.315501 20 C 7.345606 4.101551 2.349470 4.125809 4.594474 21 C 5.787848 3.381579 5.783213 4.211278 1.340071 22 C 1.711849 5.982554 10.096134 5.037024 5.778071 23 C 7.454658 3.585159 1.338515 4.976634 4.854380 24 C 3.973770 7.607279 11.057442 5.101445 6.625332 25 C 6.977947 4.984510 6.169852 4.057932 2.082963 26 C 4.699757 8.691281 12.360057 6.455458 7.725932 27 C 4.959938 8.027170 10.980398 4.830932 6.755626 28 C 6.070184 9.959409 13.450743 7.374948 8.764893 29 C 6.275321 9.383570 12.189748 5.998251 7.919822 30 C 6.752024 10.275520 13.378085 7.182910 8.855998 31 C 8.175699 11.662276 14.629010 8.408550 10.105412 32 H 2.792025 2.403771 6.047037 3.294182 4.037722 33 H 3.250910 3.868824 7.398659 2.520909 2.072708 34 H 3.180729 2.292147 6.432463 3.337899 2.055079 35 H 4.378752 4.994736 6.932772 2.495478 5.172113 36 H 4.823063 3.999343 5.441045 3.070642 5.113312 37 H 3.908746 4.695654 7.048284 3.821494 5.900650 38 H 5.136569 4.527648 6.317998 0.971577 2.520436 39 H 6.388160 4.477818 4.487767 2.325221 3.903604 40 H 6.927741 2.574646 2.601778 5.816454 4.980483 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.645999 2.965592 5.842203 4.860509 2.124513 43 H 2.444681 6.784657 11.051937 6.066712 6.573447 44 H 7.932845 5.979226 6.582493 4.657576 3.120407 45 H 4.431689 8.663903 12.603851 6.943612 7.931441 46 H 4.881842 7.407828 10.055048 3.920924 6.127616 47 H 6.771003 10.814729 14.443657 8.405937 9.653401 48 H 7.094602 9.859521 12.301056 6.166471 8.256779 6 7 8 9 10 6 N 0.000000 7 N 5.183007 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585281 10.849574 12.931992 0.000000 10 C 3.196134 2.957059 4.400719 10.313263 0.000000 11 C 2.477244 4.453862 5.823878 10.000094 1.553948 12 C 3.552306 2.418759 3.593668 10.376183 1.543390 13 C 4.629819 3.287481 4.147084 11.734632 1.526369 14 C 2.979504 5.374467 6.881614 10.003651 2.537978 15 C 1.293751 4.920791 6.448202 8.841263 2.524754 16 C 5.497831 4.074250 4.237539 12.850933 2.558710 17 C 5.430629 3.615932 4.528891 12.091681 2.539367 18 C 1.375108 6.043207 7.790776 6.845653 4.381685 19 C 6.820591 4.963920 4.700957 14.136333 3.846561 20 C 6.765712 4.583531 4.966752 13.438000 3.828483 21 C 6.058548 2.197211 1.319333 12.410408 3.519470 22 C 2.308199 6.444256 7.888268 7.757176 4.737669 23 C 7.342041 5.152951 5.027514 14.378014 4.311169 24 C 2.445797 6.799599 8.708889 5.379374 5.489854 25 C 6.488037 1.320565 1.351530 11.993245 4.057532 26 C 3.731523 7.950519 9.767503 4.820270 6.767898 27 C 2.814647 6.664979 8.758867 4.822746 5.556633 28 C 4.861068 8.834287 10.739948 3.501492 7.865022 29 C 4.195752 7.693189 9.828321 3.503691 6.846323 30 C 5.051555 8.723357 10.772363 2.586546 7.903959 31 C 6.444539 9.869378 11.943038 1.159134 9.221524 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983598 2.711939 4.198174 9.398814 2.148316 34 H 3.948012 3.294560 3.911827 10.978574 2.193774 35 H 2.718299 5.308207 7.079379 9.188226 2.805301 36 H 4.009936 5.448553 6.768670 10.943992 2.747712 37 H 3.225476 6.382629 7.832362 10.058910 3.485065 38 H 3.771869 2.024620 4.126165 9.658212 1.926766 39 H 5.186276 3.568066 4.906321 11.371191 2.703085 40 H 7.562352 5.763753 5.177811 14.987357 4.705402 41 H 7.497677 5.195361 5.611240 13.830294 4.698548 42 H 6.360681 3.221403 2.146714 12.972880 3.912056 43 H 3.347148 7.273246 8.611669 7.729909 5.745989 44 H 7.220653 2.096426 2.142850 12.235981 4.891906 45 H 4.092258 8.317136 9.970044 5.620736 7.052041 46 H 2.429817 5.952301 8.106698 5.641594 4.783941 47 H 5.825499 9.764292 11.602581 3.480166 8.838621 48 H 4.822832 7.867036 10.067337 3.484239 7.180212 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169648 3.064035 1.389536 3.858304 4.479688 17 C 3.531870 3.652836 1.392085 3.569160 4.867826 18 C 3.658556 4.376083 5.854066 4.257385 2.213509 19 C 4.438241 4.369294 2.442852 4.869306 5.811211 20 C 4.705962 4.807707 2.431211 4.633202 6.121451 21 C 4.792490 2.524274 3.430217 5.995454 5.367908 22 C 3.902427 4.461879 6.132111 4.768147 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508060 6.981465 5.285540 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151605 26 C 6.145263 6.625454 8.270994 6.570170 4.715965 27 C 5.181855 5.786597 6.988454 5.292979 4.101436 28 C 7.329153 7.760181 9.367130 7.627597 5.958360 29 C 6.539213 7.055066 8.251948 6.554653 5.483143 30 C 7.503373 7.952828 9.363896 7.625704 6.284008 31 C 8.874733 9.279169 10.659619 8.923498 7.692765 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893526 4.194756 3.000041 35 H 2.150169 4.148588 3.528800 1.086877 2.711538 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728595 38 H 3.215682 2.421215 2.687096 3.747319 3.731807 39 H 3.705784 3.898967 2.123131 3.542356 4.879644 40 H 5.157655 5.039498 3.415598 5.665192 6.461242 41 H 5.579981 5.722162 3.413909 5.319240 6.970772 42 H 4.941490 2.860347 3.750653 6.231082 5.504988 43 H 4.934606 5.319149 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007644 45 H 6.334625 6.780188 8.538483 6.894208 4.845175 46 H 4.521982 5.207589 6.144345 4.512462 3.688531 47 H 8.268995 8.651624 10.348430 8.608269 6.854204 48 H 6.997461 7.504679 8.500767 6.866458 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188874 6.810078 4.132192 4.811308 22 C 6.622009 7.215990 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707102 1.466545 9.218338 9.076057 25 C 4.522078 4.152406 7.324301 5.119999 4.785252 26 C 9.082688 9.060440 2.503789 10.443881 10.427435 27 C 8.062455 7.476701 2.472042 9.353542 8.844242 28 C 10.269840 10.044235 3.769026 11.621620 11.421969 29 C 9.376136 8.636402 3.748345 10.648634 9.991181 30 C 10.406909 9.859909 4.259135 11.720184 11.229665 31 C 11.747971 11.072220 5.686527 13.045313 12.430080 32 H 2.760756 3.816055 4.307098 3.974602 4.780515 33 H 4.116628 4.454892 3.600495 5.440115 5.705876 34 H 2.947704 4.203567 4.620009 4.235613 5.206028 35 H 4.577517 3.790580 4.033219 5.596522 4.954526 36 H 3.410555 2.925404 5.315526 4.185837 3.783055 37 H 4.577634 4.560714 4.306408 5.530247 5.511778 38 H 3.955557 2.861757 4.878232 5.004393 4.169972 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337457 4.694715 7.037931 4.003432 5.209349 43 H 7.533537 8.247662 2.209210 8.877614 9.507127 44 H 5.391188 4.668302 8.064580 5.860726 5.183907 45 H 9.207913 9.454696 2.733981 10.574552 10.798414 46 H 7.297945 6.518281 2.654316 8.542106 7.872345 47 H 11.200135 11.071675 4.642962 12.561955 12.449129 48 H 9.711872 8.716098 4.613208 10.926822 10.034013 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763973 8.793901 0.000000 24 C 7.855578 2.533940 9.729635 0.000000 25 C 2.084465 7.646392 5.213784 8.082021 0.000000 26 C 8.894170 3.025430 11.029764 1.398348 9.194396 27 C 8.061365 3.762845 9.671660 1.398261 7.945400 28 C 9.963822 4.404579 12.121820 2.416877 10.058847 29 C 9.225623 4.943090 10.895427 2.416971 8.927117 30 C 10.118828 5.206624 12.066173 2.792830 9.941459 31 C 11.367676 6.610791 13.329294 4.220242 11.045810 32 H 4.770652 4.224788 4.817997 5.677295 5.910542 33 H 3.242815 3.771052 6.090846 4.616647 3.878311 34 H 2.644687 4.384656 5.191429 5.897551 4.125514 35 H 6.310059 4.835076 5.723784 4.810858 6.487526 36 H 5.977609 5.788436 4.313066 6.336923 6.423139 37 H 6.866265 4.695713 5.916851 5.335823 7.509461 38 H 3.744256 5.583451 5.056319 5.568235 3.225020 39 H 4.677001 7.180479 3.364923 7.309982 4.235171 40 H 4.579959 8.490243 2.155678 9.945890 5.813367 41 H 5.646058 9.351301 2.135780 9.736810 5.299496 42 H 1.077185 6.804313 4.890061 8.198346 3.140979 43 H 7.494797 1.076210 9.760311 2.939980 8.429548 44 H 3.124942 8.495840 5.741661 8.693357 1.076914 45 H 9.011415 2.729673 11.279770 2.155525 9.531938 46 H 7.459969 4.019058 8.763191 2.137852 7.239124 47 H 10.810569 5.065860 13.112107 3.397103 10.963960 48 H 9.577670 5.880654 11.040697 3.397269 9.060526 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111395 8.060217 7.485264 8.364350 33 H 5.683055 4.930873 6.780141 6.161331 6.991121 34 H 6.904064 6.389546 8.132984 7.699912 8.489156 35 H 6.154080 4.566830 7.078242 5.745378 6.907978 36 H 7.641039 6.261795 8.679121 7.487920 8.616827 37 H 6.509861 5.479108 7.585273 6.717470 7.680346 38 H 6.877175 5.237941 7.731409 6.311432 7.489402 39 H 8.691692 6.901296 9.567389 7.968611 9.250525 40 H 11.114507 10.187393 12.340974 11.509906 12.527423 41 H 11.112878 9.373163 12.032937 10.440341 11.731629 42 H 9.171228 8.561851 10.321324 9.782382 10.604360 43 H 2.918818 4.306083 4.251697 5.305732 5.288019 44 H 9.808511 8.415200 10.570404 9.286810 10.335010 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306434 3.327109 0.000000 34 H 9.856704 2.570081 1.773805 0.000000 35 H 8.143552 3.051623 4.220271 4.676701 0.000000 36 H 9.884980 2.508027 4.710711 4.521309 1.771463 37 H 8.978646 2.481898 4.887174 4.824643 1.768657 38 H 8.657715 4.021542 2.529933 3.476781 3.440755 39 H 10.394508 4.259550 4.486746 4.652161 3.443402 40 H 13.879125 4.514129 6.118356 4.702425 6.482703 41 H 12.867570 5.747767 6.554957 6.208620 5.499042 42 H 11.900124 4.686923 3.637228 2.543453 6.701525 43 H 6.622183 5.159572 4.588948 5.145645 5.893027 44 H 11.350365 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839153 5.867939 6.892891 6.635798 46 H 4.588670 5.532920 4.465499 5.913634 3.687740 47 H 2.665194 8.940583 7.656409 8.957665 8.102593 48 H 2.666931 8.006105 6.664073 8.250535 5.947602 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784952 0.000000 39 H 3.028822 4.587628 2.402013 0.000000 40 H 5.014949 6.205160 5.974235 4.938198 0.000000 41 H 4.424301 6.190696 4.727871 2.497203 4.284116 42 H 6.213496 6.991142 4.555044 5.339312 4.215652 43 H 6.831303 5.669615 6.558439 8.232409 9.326656 44 H 7.099122 8.263963 3.743660 4.595565 6.582409 45 H 7.974363 6.750615 7.385372 9.197508 11.157805 46 H 5.407359 4.835800 4.356483 5.888431 9.426311 47 H 9.672797 8.510464 8.749140 10.620533 13.244712 48 H 7.710243 7.102921 6.418347 7.943971 11.844301 41 42 43 44 45 41 H 0.000000 42 H 6.129883 0.000000 43 H 10.389994 7.450779 0.000000 44 H 5.499779 4.153195 9.282426 0.000000 45 H 11.556341 9.167781 2.261189 10.223976 0.000000 46 H 8.355403 8.021589 4.768576 7.681535 4.279781 47 H 13.081435 11.122945 4.704103 11.483366 2.451529 48 H 10.377546 10.221878 6.322819 9.308975 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685390126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287060813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000357 -0.000003477 -0.000002135 2 9 0.000000135 -0.000003788 -0.000001342 3 9 0.000000349 -0.000000419 -0.000001679 4 8 -0.000000140 0.000001581 0.000000483 5 7 -0.000001098 -0.000001905 0.000002727 6 7 0.000000329 0.000000162 -0.000001241 7 7 -0.000000857 -0.000000209 0.000003863 8 7 -0.000001326 -0.000002587 0.000004968 9 7 -0.000000287 0.000005630 0.000001893 10 6 0.000000011 -0.000000455 -0.000000109 11 6 0.000000533 -0.000000729 -0.000002168 12 6 -0.000000391 -0.000001997 0.000001265 13 6 0.000000160 -0.000000337 -0.000000739 14 6 0.000000920 0.000001058 -0.000003430 15 6 0.000000448 -0.000001042 -0.000001719 16 6 0.000000248 -0.000002071 -0.000001164 17 6 0.000000216 0.000001329 -0.000000341 18 6 0.000000176 -0.000000572 -0.000001040 19 6 0.000000201 -0.000002157 -0.000001553 20 6 0.000000239 0.000001315 -0.000000756 21 6 -0.000000921 -0.000003258 0.000003565 22 6 0.000000232 -0.000002541 -0.000001322 23 6 0.000000434 -0.000000386 -0.000001315 24 6 0.000000194 0.000000740 -0.000000430 25 6 -0.000001335 -0.000000781 0.000005017 26 6 0.000000134 0.000000093 -0.000000341 27 6 0.000000100 0.000002718 0.000000100 28 6 -0.000000058 0.000001332 0.000000210 29 6 0.000000086 0.000003978 0.000000770 30 6 -0.000000075 0.000003288 0.000000756 31 6 -0.000000129 0.000004606 0.000001442 32 1 0.000000643 -0.000002060 -0.000002787 33 1 -0.000000524 -0.000001692 0.000001691 34 1 -0.000000310 -0.000003445 0.000000577 35 1 0.000000818 0.000002358 -0.000002795 36 1 0.000001013 0.000001350 -0.000003694 37 1 0.000001276 0.000000762 -0.000004829 38 1 -0.000000380 0.000001496 0.000001837 39 1 0.000000118 0.000002648 0.000000020 40 1 0.000000366 -0.000003503 -0.000001966 41 1 0.000000270 0.000002666 -0.000000582 42 1 -0.000000940 -0.000004658 0.000002699 43 1 0.000000189 -0.000003477 -0.000001326 44 1 -0.000001580 0.000000381 0.000006145 45 1 0.000000115 -0.000001441 -0.000000719 46 1 0.000000120 0.000003206 0.000000042 47 1 -0.000000043 0.000000815 0.000000331 48 1 -0.000000035 0.000005478 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006145 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000041 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= 3.87D-11 DEPred=-8.99D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00295 0.00329 0.00400 0.00619 Eigenvalues --- 0.00830 0.00963 0.01130 0.01540 0.01586 Eigenvalues --- 0.01800 0.01863 0.01934 0.02109 0.02121 Eigenvalues --- 0.02180 0.02187 0.02202 0.02223 0.02228 Eigenvalues --- 0.02241 0.02248 0.02255 0.02285 0.02292 Eigenvalues --- 0.02313 0.02317 0.02325 0.02336 0.02430 Eigenvalues --- 0.02529 0.02668 0.02999 0.03164 0.04100 Eigenvalues --- 0.04930 0.05158 0.05590 0.05666 0.05681 Eigenvalues --- 0.05767 0.05970 0.06226 0.06413 0.06851 Eigenvalues --- 0.07836 0.08461 0.08575 0.09420 0.12925 Eigenvalues --- 0.14797 0.15477 0.15606 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16014 Eigenvalues --- 0.16040 0.16140 0.16178 0.17025 0.17397 Eigenvalues --- 0.18043 0.19526 0.20951 0.22027 0.22160 Eigenvalues --- 0.22418 0.23001 0.23273 0.24034 0.24223 Eigenvalues --- 0.24619 0.24930 0.24936 0.25072 0.25218 Eigenvalues --- 0.25280 0.25685 0.25942 0.26254 0.27855 Eigenvalues --- 0.28742 0.28818 0.29879 0.31350 0.32440 Eigenvalues --- 0.33472 0.33766 0.34348 0.34923 0.34980 Eigenvalues --- 0.35029 0.35258 0.35333 0.35469 0.35886 Eigenvalues --- 0.35931 0.35959 0.36012 0.36054 0.36152 Eigenvalues --- 0.36214 0.36248 0.36568 0.36624 0.36730 Eigenvalues --- 0.37348 0.41407 0.42346 0.42930 0.43703 Eigenvalues --- 0.44002 0.44966 0.45107 0.46229 0.47083 Eigenvalues --- 0.47211 0.47539 0.48000 0.48231 0.48436 Eigenvalues --- 0.49378 0.49696 0.50247 0.51227 0.53280 Eigenvalues --- 0.53932 0.54270 0.56016 0.57367 0.62095 Eigenvalues --- 0.65440 0.66076 1.28988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.42707249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88669539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 -0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 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-1.01600 D11 1.05723 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12677 0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96303 0.00000 0.00000 -0.00000 -0.00000 1.96303 D14 -2.24693 0.00000 0.00000 -0.00000 -0.00000 -2.24693 D15 -0.17738 0.00000 0.00000 -0.00000 -0.00000 -0.17738 D16 -0.02224 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00000 0.00000 -3.01437 D19 0.13161 -0.00000 0.00000 -0.00000 -0.00000 0.13161 D20 -0.00413 0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 -0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D30 -0.90735 0.00000 0.00000 0.00000 0.00000 -0.90735 D31 1.24258 0.00000 0.00000 0.00000 0.00000 1.24258 D32 -2.99008 0.00000 0.00000 0.00000 0.00000 -2.99008 D33 -2.96869 0.00000 0.00000 0.00000 0.00000 -2.96869 D34 -0.81876 0.00000 0.00000 0.00000 0.00000 -0.81876 D35 1.23176 0.00000 0.00000 0.00000 0.00000 1.23176 D36 1.18739 -0.00000 0.00000 0.00000 0.00000 1.18740 D37 -2.94586 -0.00000 0.00000 0.00000 0.00000 -2.94586 D38 -0.89534 0.00000 0.00000 0.00000 0.00000 -0.89533 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89685 -0.00000 0.00000 0.00000 0.00000 -2.89685 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94914 D43 1.25175 0.00000 0.00000 0.00000 0.00000 1.25176 D44 -0.85137 -0.00000 0.00000 0.00000 0.00000 -0.85137 D45 -0.83476 0.00000 0.00000 0.00000 0.00000 -0.83476 D46 -2.91705 0.00000 0.00000 0.00000 0.00000 -2.91705 D47 1.26301 0.00000 0.00000 0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D49 0.11021 0.00000 0.00000 0.00000 0.00000 0.11021 D50 1.19110 0.00000 0.00000 0.00000 0.00000 1.19110 D51 -1.94835 0.00000 0.00000 0.00000 0.00000 -1.94835 D52 -0.92965 -0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21409 -0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 -0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05300 D60 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85418 0.00000 0.00000 0.00001 0.00001 1.85418 D64 -1.27731 0.00000 0.00000 0.00001 0.00001 -1.27730 D65 -2.27060 0.00000 0.00000 0.00001 0.00001 -2.27059 D66 0.88111 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-0.00000 -0.00000 -0.00651 D85 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13595 D87 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03553 0.00000 0.00000 0.00005 0.00005 -3.03548 D90 0.10631 0.00000 0.00000 0.00005 0.00005 0.10636 D91 0.11186 0.00000 0.00000 0.00005 0.00005 0.11191 D92 -3.02949 0.00000 0.00000 0.00005 0.00005 -3.02944 D93 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00001 0.00001 0.01255 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.245416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591616 2.605004 2 9 0 -3.552942 -0.920453 1.743598 3 9 0 -6.929926 -0.948422 -1.487226 4 8 0 -0.781897 0.294405 -1.226494 5 7 0 -2.161050 1.985835 0.795425 6 7 0 1.557123 -1.052898 0.243443 7 7 0 -1.950186 2.721884 -0.316289 8 7 0 -3.767413 3.465813 0.787325 9 7 0 8.635609 0.817412 -1.739847 10 6 0 -1.499674 -0.194224 -0.122509 11 6 0 -0.867839 -1.558424 0.270553 12 6 0 -1.360718 0.809226 1.041894 13 6 0 -2.968094 -0.399480 -0.485017 14 6 0 -0.773110 -2.485091 -0.938207 15 6 0 0.485779 -1.379693 0.890913 16 6 0 -3.928624 -0.755496 0.453837 17 6 0 -3.409842 -0.237390 -1.795165 18 6 0 2.648441 -0.944553 1.073026 19 6 0 -5.262025 -0.945821 0.152884 20 6 0 -4.739061 -0.419188 -2.150574 21 6 0 -3.254290 2.433114 1.428321 22 6 0 2.387833 -1.199250 2.391997 23 6 0 -5.642918 -0.770316 -1.165495 24 6 0 3.942549 -0.573193 0.491533 25 6 0 -2.938423 3.596712 -0.272050 26 6 0 5.117094 -0.566029 1.250328 27 6 0 4.007925 -0.215465 -0.858611 28 6 0 6.324079 -0.208082 0.682059 29 6 0 5.210726 0.143292 -1.437229 30 6 0 6.377865 0.149759 -0.668842 31 6 0 7.623595 0.518329 -1.260300 32 1 0 -1.528122 -1.995594 1.020880 33 1 0 -0.314385 1.100778 1.115763 34 1 0 -1.681943 0.381182 1.986598 35 1 0 -0.089570 -2.061811 -1.669582 36 1 0 -1.750883 -2.614202 -1.399429 37 1 0 -0.400404 -3.461570 -0.634109 38 1 0 -1.004128 1.236116 -1.314562 39 1 0 -2.679875 0.031755 -2.543816 40 1 0 -5.973354 -1.216761 0.917399 41 1 0 -5.075839 -0.292632 -3.168442 42 1 0 -3.625303 1.984709 2.334747 43 1 0 3.061754 -1.176702 3.230777 44 1 0 -3.056496 4.353966 -1.028601 45 1 0 5.093241 -0.849774 2.293116 46 1 0 3.098787 -0.222794 -1.441262 47 1 0 7.227966 -0.206478 1.273747 48 1 0 5.254336 0.419931 -2.480730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532010 4.239813 6.277807 0.000000 5 N 4.945822 3.359004 6.046696 2.975088 0.000000 6 N 2.557870 5.327361 8.662340 3.073590 4.833570 7 N 5.861031 4.480913 6.296034 2.843594 1.349866 8 N 7.011085 4.494417 5.887321 4.798604 2.184216 9 N 9.332587 12.795130 15.667414 9.445978 11.151712 10 C 3.792996 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549696 2.879240 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953191 4.167449 6.369392 2.794421 4.992098 15 C 1.745063 4.153220 7.799629 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279619 17 C 6.194918 3.606923 3.604356 2.740855 3.635019 18 C 2.534962 6.237580 9.914636 4.311616 5.638745 19 C 6.511297 2.334948 2.339200 4.848958 4.315498 20 C 7.345607 4.101551 2.349470 4.125807 4.594473 21 C 5.787857 3.381568 5.783208 4.211275 1.340071 22 C 1.711849 5.982555 10.096134 5.037030 5.778075 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607275 11.057440 5.101444 6.625322 25 C 6.977958 4.984501 6.169845 4.057930 2.082963 26 C 4.699758 8.691286 12.360061 6.455469 7.725951 27 C 4.959936 8.027155 10.980390 4.830911 6.755576 28 C 6.070184 9.959411 13.450745 7.374955 8.764903 29 C 6.275319 9.383554 12.189740 5.998231 7.919772 30 C 6.752023 10.275512 13.378081 7.182903 8.855977 31 C 8.175698 11.662267 14.629006 8.408542 10.105387 32 H 2.792024 2.403777 6.047036 3.294183 4.037723 33 H 3.250924 3.868825 7.398659 2.520907 2.072707 34 H 3.180735 2.292148 6.432466 3.337899 2.055079 35 H 4.378750 4.994741 6.932774 2.495476 5.172110 36 H 4.823060 3.999352 5.441049 3.070641 5.113312 37 H 3.908739 4.695664 7.048289 3.821493 5.900650 38 H 5.136577 4.527647 6.317998 0.971577 2.520434 39 H 6.388161 4.477819 4.487767 2.325219 3.903605 40 H 6.927741 2.574645 2.601779 5.816453 4.980479 41 H 8.293885 5.180879 2.587313 4.749075 5.422144 42 H 5.646005 2.965580 5.842197 4.860506 2.124512 43 H 2.444682 6.784656 11.051937 6.066718 6.573451 44 H 7.932856 5.979218 6.582485 4.657574 3.120407 45 H 4.431690 8.663916 12.603858 6.943633 7.931487 46 H 4.881839 7.407804 10.055035 3.920884 6.127536 47 H 6.771005 10.814736 14.443661 8.405950 9.653427 48 H 7.094600 9.859499 12.301043 6.166439 8.256706 6 7 8 9 10 6 N 0.000000 7 N 5.183002 0.000000 8 N 7.004659 2.252489 0.000000 9 N 7.585280 10.849544 12.931960 0.000000 10 C 3.196131 2.957059 4.400717 10.313252 0.000000 11 C 2.477244 4.453863 5.823876 10.000092 1.553948 12 C 3.552299 2.418759 3.593667 10.376161 1.543390 13 C 4.629817 3.287479 4.147079 11.734622 1.526369 14 C 2.979507 5.374466 6.881611 10.003657 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497830 4.074246 4.237530 12.850924 2.558710 17 C 5.430628 3.615933 4.528888 12.091673 2.539366 18 C 1.375108 6.043205 7.790772 6.845653 4.381684 19 C 6.820591 4.963916 4.700947 14.136325 3.846561 20 C 6.765711 4.583531 4.966748 13.437994 3.828483 21 C 6.058541 2.197211 1.319333 12.410378 3.519468 22 C 2.308199 6.444263 7.888272 7.757176 4.737672 23 C 7.342040 5.152948 5.027507 14.378007 4.311168 24 C 2.445796 6.799591 8.708879 5.379374 5.489850 25 C 6.488031 1.320565 1.351530 11.993213 4.057531 26 C 3.731521 7.950541 9.767527 4.820271 6.767905 27 C 2.814649 6.664925 8.758812 4.822745 5.556613 28 C 4.861066 8.834300 10.739962 3.501492 7.865025 29 C 4.195753 7.693134 9.828263 3.503690 6.846303 30 C 5.051555 8.723335 10.772340 2.586546 7.903950 31 C 6.444538 9.869351 11.943010 1.159134 9.221514 32 H 3.318407 4.921459 5.907278 10.901196 2.133795 33 H 2.983590 2.711938 4.198174 9.398787 2.148315 34 H 3.948003 3.294560 3.911827 10.978551 2.193775 35 H 2.718302 5.308204 7.079375 9.188233 2.805300 36 H 4.009938 5.448553 6.768668 10.943998 2.747713 37 H 3.225478 6.382628 7.832360 10.058921 3.485065 38 H 3.771866 2.024619 4.126163 9.658194 1.926766 39 H 5.186275 3.568068 4.906322 11.371184 2.703085 40 H 7.562352 5.763748 5.177799 14.987349 4.705402 41 H 7.497676 5.195362 5.611238 13.830289 4.698547 42 H 6.360673 3.221403 2.146714 12.972852 3.912053 43 H 3.347149 7.273252 8.611673 7.729907 5.745991 44 H 7.220649 2.096426 2.142850 12.235948 4.891905 45 H 4.092254 8.317187 9.970099 5.620737 7.052057 46 H 2.429821 5.952212 8.106610 5.641594 4.783907 47 H 5.825497 9.764323 11.602615 3.480167 8.838630 48 H 4.822834 7.866952 10.067250 3.484237 7.180184 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858309 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376078 5.854065 4.257385 2.213509 19 C 4.438243 4.369294 2.442852 4.869311 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792488 2.524273 3.430213 5.995453 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508050 6.981462 5.285542 3.572003 25 C 5.581860 3.462034 4.001973 6.490044 6.151605 26 C 6.145261 6.625467 8.270999 6.570158 4.715963 27 C 5.181856 5.786557 6.988439 5.292999 4.101436 28 C 7.329150 7.760186 9.367133 7.627589 5.958359 29 C 6.539213 7.055026 8.251933 6.554671 5.483143 30 C 7.503372 7.952810 9.363889 7.625709 6.284007 31 C 8.874732 9.279148 10.659611 8.923504 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157846 2.616019 34 H 2.714709 1.085759 2.893528 4.194757 3.000037 35 H 2.150168 4.148586 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421213 2.687096 3.747319 3.731809 39 H 3.705781 3.898968 2.123131 3.542351 4.879643 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579980 5.722163 3.413908 5.319239 6.970771 42 H 4.941487 2.860346 3.750648 6.231080 5.504984 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436954 4.441599 4.785243 7.210737 7.007645 45 H 6.334621 6.780222 8.538496 6.894184 4.845172 46 H 4.521984 5.207524 6.144320 4.512498 3.688532 47 H 8.268992 8.651641 10.348437 8.608254 6.854202 48 H 6.997462 7.504623 8.500745 6.866487 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401703 4.188872 6.810073 4.132184 4.811306 22 C 6.622010 7.215992 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707100 1.466545 9.218336 9.076056 25 C 4.522071 4.152403 7.324299 5.119991 4.785249 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062441 7.476689 2.472041 9.353530 8.844232 28 C 10.269842 10.044237 3.769026 11.621622 11.421971 29 C 9.376122 8.636389 3.748345 10.648622 9.991171 30 C 10.406902 9.859903 4.259135 11.720179 11.229660 31 C 11.747963 11.072213 5.686526 13.045307 12.430075 32 H 2.760758 3.816053 4.307098 3.974603 4.780512 33 H 4.116628 4.454891 3.600492 5.440115 5.705875 34 H 2.947706 4.203570 4.620001 4.235616 5.206031 35 H 4.577520 3.790578 4.033221 5.596526 4.954526 36 H 3.410562 2.925403 5.315526 4.185844 3.783055 37 H 4.577641 4.560713 4.306408 5.530254 5.511778 38 H 3.955557 2.861758 4.878233 5.004392 4.169973 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858597 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337447 4.694712 7.037925 4.003423 5.209346 43 H 7.533537 8.247663 2.209210 8.877614 9.507127 44 H 5.391181 4.668300 8.064580 5.860718 5.183903 45 H 9.207924 9.454706 2.733980 10.574561 10.798422 46 H 7.297922 6.518260 2.654315 8.542087 7.872328 47 H 11.200142 11.071682 4.642962 12.561961 12.449135 48 H 9.711851 8.716080 4.613208 10.926805 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763968 8.793901 0.000000 24 C 7.855567 2.533940 9.729633 0.000000 25 C 2.084465 7.646398 5.213777 8.082013 0.000000 26 C 8.894189 3.025432 11.029768 1.398348 9.194422 27 C 8.061315 3.762843 9.671650 1.398261 7.945344 28 C 9.963833 4.404581 12.121822 2.416876 10.058862 29 C 9.225571 4.943088 10.895416 2.416971 8.927059 30 C 10.118805 5.206623 12.066169 2.792830 9.941436 31 C 11.367649 6.610790 13.329289 4.220241 11.045782 32 H 4.770652 4.224788 4.817996 5.677295 5.910542 33 H 3.242816 3.771059 6.090845 4.616635 3.878310 34 H 2.644687 4.384654 5.191432 5.897538 4.125514 35 H 6.310056 4.835076 5.723786 4.810861 6.487522 36 H 5.977608 5.788435 4.313070 6.336925 6.423137 37 H 6.866264 4.695708 5.916854 5.335825 7.509459 38 H 3.744254 5.583457 5.056319 5.568230 3.225018 39 H 4.677002 7.180480 3.364923 7.309980 4.235172 40 H 4.579950 8.490242 2.155679 9.945887 5.813357 41 H 5.646058 9.351302 2.135780 9.736809 5.299494 42 H 1.077184 6.804314 4.890055 8.198334 3.140979 43 H 7.494800 1.076210 9.760310 2.939979 8.429555 44 H 3.124942 8.495848 5.741654 8.693350 1.076915 45 H 9.011464 2.729677 11.279778 2.155525 9.531995 46 H 7.459888 4.019054 8.763175 2.137852 7.239032 47 H 10.810598 5.065863 13.112112 3.397103 10.963996 48 H 9.577594 5.880651 11.040682 3.397268 9.060436 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683072 4.930823 6.780148 6.161282 6.991099 34 H 6.904071 6.389507 8.132984 7.699874 8.489136 35 H 6.154070 4.566852 7.078235 5.745398 6.907984 36 H 7.641029 6.261813 8.679114 7.487937 8.616832 37 H 6.509842 5.479140 7.585259 6.717500 7.680354 38 H 6.877190 5.237906 7.731417 6.311396 7.489389 39 H 8.691697 6.901283 9.567392 7.968599 9.250520 40 H 11.114510 10.187382 12.340976 11.509894 12.527417 41 H 11.112882 9.373155 12.032939 10.440332 11.731626 42 H 9.171245 8.561803 10.321333 9.782333 10.604337 43 H 2.918822 4.306079 4.251700 5.305728 5.288017 44 H 9.808539 8.415144 10.570422 9.286750 10.334987 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306409 3.327113 0.000000 34 H 9.856682 2.570085 1.773806 0.000000 35 H 8.143558 3.051623 4.220267 4.676699 0.000000 36 H 9.884985 2.508026 4.710711 4.521312 1.771463 37 H 8.978656 2.481899 4.887174 4.824645 1.768657 38 H 8.657699 4.021543 2.529929 3.476780 3.440753 39 H 10.394502 4.259546 4.486744 4.652163 3.443397 40 H 13.879118 4.514131 6.118355 4.702428 6.482707 41 H 12.867566 5.747764 6.554956 6.208623 5.499041 42 H 11.900098 4.686921 3.637229 2.543453 6.701521 43 H 6.622182 5.159573 4.588955 5.145643 5.893027 44 H 11.350337 6.844941 4.764526 5.173377 7.097584 45 H 4.571779 6.839147 5.867983 6.892918 6.635776 46 H 4.588670 5.532925 4.465418 5.913577 3.687782 47 H 2.665194 8.940580 7.656431 8.957677 8.102579 48 H 2.666931 8.006109 6.664005 8.250484 5.947633 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028818 4.587624 2.402016 0.000000 40 H 5.014957 6.205169 5.974234 4.938198 0.000000 41 H 4.424299 6.190695 4.727872 2.497203 4.284116 42 H 6.213494 6.991140 4.555042 5.339311 4.215642 43 H 6.831302 5.669612 6.558444 8.232411 9.326655 44 H 7.099120 8.263961 3.743658 4.595566 6.582399 45 H 7.974341 6.750574 7.385403 9.197518 11.157813 46 H 5.407392 4.835856 4.356419 5.888409 9.426293 47 H 9.672784 8.510439 8.749160 10.620540 13.244717 48 H 7.710270 7.102967 6.418292 7.943952 11.844284 41 42 43 44 45 41 H 0.000000 42 H 6.129880 0.000000 43 H 10.389995 7.450780 0.000000 44 H 5.499776 4.153195 9.282434 0.000000 45 H 11.556349 9.167826 2.261201 10.224037 0.000000 46 H 8.355389 8.021515 4.768570 7.681441 4.279781 47 H 13.081440 11.122971 4.704108 11.483406 2.451530 48 H 10.377533 10.221807 6.322814 9.308880 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691831128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293501695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2266 2026. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000372 -0.000003434 -0.000002074 2 9 0.000000192 -0.000003779 -0.000001526 3 9 0.000000427 -0.000000415 -0.000001651 4 8 0.000000144 0.000001309 0.000000491 5 7 -0.000000847 -0.000002143 0.000003217 6 7 0.000000349 0.000000284 -0.000001299 7 7 -0.000000930 -0.000000262 0.000003685 8 7 -0.000001123 -0.000002704 0.000004715 9 7 -0.000000175 0.000005654 0.000001891 10 6 0.000000032 -0.000000394 -0.000000264 11 6 0.000000453 -0.000000649 -0.000002151 12 6 -0.000000329 -0.000002076 0.000001222 13 6 0.000000103 -0.000000428 -0.000000494 14 6 0.000000948 0.000001048 -0.000003471 15 6 0.000000441 -0.000001126 -0.000001746 16 6 0.000000076 -0.000002142 -0.000001073 17 6 0.000000190 0.000001306 -0.000000454 18 6 0.000000128 -0.000000599 -0.000001068 19 6 0.000000454 -0.000002127 -0.000001515 20 6 0.000000178 0.000001332 -0.000000791 21 6 -0.000001165 -0.000002956 0.000003251 22 6 0.000000250 -0.000002563 -0.000001321 23 6 0.000000258 -0.000000421 -0.000001274 24 6 0.000000173 0.000000760 -0.000000402 25 6 -0.000001735 -0.000000376 0.000005402 26 6 0.000000136 0.000000098 -0.000000245 27 6 0.000000112 0.000002700 0.000000006 28 6 0.000000016 0.000001380 0.000000250 29 6 0.000000076 0.000003938 0.000000720 30 6 0.000000035 0.000003330 0.000000711 31 6 -0.000000374 0.000004530 0.000001466 32 1 0.000000612 -0.000002003 -0.000002793 33 1 -0.000000440 -0.000001706 0.000001744 34 1 -0.000000342 -0.000003454 0.000000562 35 1 0.000000824 0.000002343 -0.000002793 36 1 0.000001004 0.000001363 -0.000003692 37 1 0.000001263 0.000000765 -0.000004808 38 1 -0.000000499 0.000001572 0.000001861 39 1 0.000000139 0.000002674 -0.000000002 40 1 0.000000350 -0.000003498 -0.000002007 41 1 0.000000272 0.000002674 -0.000000633 42 1 -0.000000867 -0.000004646 0.000002697 43 1 0.000000181 -0.000003497 -0.000001324 44 1 -0.000001507 0.000000273 0.000006192 45 1 0.000000114 -0.000001381 -0.000000719 46 1 0.000000143 0.000003167 0.000000045 47 1 -0.000000069 0.000000844 0.000000353 48 1 -0.000000046 0.000005437 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001975 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 0.000000067 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= -1.23D-11 DEPred=-1.25D-11 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00313 0.00362 0.00385 0.00620 Eigenvalues --- 0.00828 0.00961 0.01136 0.01540 0.01587 Eigenvalues --- 0.01828 0.01862 0.01935 0.02108 0.02121 Eigenvalues --- 0.02180 0.02186 0.02203 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02284 0.02292 Eigenvalues --- 0.02317 0.02317 0.02326 0.02337 0.02429 Eigenvalues --- 0.02529 0.02663 0.03017 0.03157 0.04107 Eigenvalues --- 0.04929 0.05149 0.05587 0.05656 0.05682 Eigenvalues --- 0.05769 0.05965 0.06221 0.06403 0.06877 Eigenvalues --- 0.07797 0.08484 0.08555 0.09421 0.12923 Eigenvalues --- 0.14983 0.15477 0.15603 0.15995 0.16001 Eigenvalues --- 0.16004 0.16005 0.16009 0.16013 0.16015 Eigenvalues --- 0.16046 0.16139 0.16191 0.17017 0.17426 Eigenvalues --- 0.18067 0.19540 0.20927 0.22062 0.22282 Eigenvalues --- 0.22406 0.23040 0.23346 0.24038 0.24232 Eigenvalues --- 0.24631 0.24928 0.24937 0.25097 0.25210 Eigenvalues --- 0.25331 0.25692 0.25937 0.26277 0.27890 Eigenvalues --- 0.28741 0.28898 0.29886 0.31367 0.32542 Eigenvalues --- 0.33484 0.33739 0.34334 0.34941 0.34979 Eigenvalues --- 0.35047 0.35301 0.35331 0.35491 0.35888 Eigenvalues --- 0.35930 0.35958 0.36010 0.36055 0.36151 Eigenvalues --- 0.36214 0.36265 0.36570 0.36651 0.36729 Eigenvalues --- 0.37363 0.41542 0.42406 0.42931 0.43744 Eigenvalues --- 0.44136 0.44935 0.45208 0.46229 0.47096 Eigenvalues --- 0.47187 0.47580 0.47975 0.48247 0.48448 Eigenvalues --- 0.49325 0.49723 0.50266 0.51198 0.53331 Eigenvalues --- 0.53997 0.54345 0.55992 0.57367 0.62096 Eigenvalues --- 0.65516 0.66078 1.28973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.66842597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41802 0.58198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83401 0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 -0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 0.00000 1.78927 A8 1.79064 0.00000 -0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 -0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 0.00000 -0.00000 1.92126 A13 1.91047 0.00000 -0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 -0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 -0.00000 0.00000 -0.00000 1.85426 A18 1.92197 0.00000 -0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 -0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 -0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 -0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 A41 2.16018 0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 -0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 -0.00000 0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 -0.00000 0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 0.00000 1.92739 A55 2.14060 -0.00000 -0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A58 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 0.00000 2.24988 A60 2.06792 -0.00000 -0.00000 0.00000 -0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 0.00000 2.08431 A62 2.13096 0.00000 -0.00000 0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 0.00000 2.09855 A71 2.07623 0.00000 -0.00000 0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 0.00000 2.10754 A73 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-0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.835964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591609 2.605001 2 9 0 -3.552943 -0.920465 1.743592 3 9 0 -6.929924 -0.948424 -1.487234 4 8 0 -0.781897 0.294415 -1.226489 5 7 0 -2.161058 1.985834 0.795436 6 7 0 1.557125 -1.052896 0.243439 7 7 0 -1.950196 2.721887 -0.316275 8 7 0 -3.767420 3.465812 0.787346 9 7 0 8.635619 0.817389 -1.739851 10 6 0 -1.499675 -0.194220 -0.122508 11 6 0 -0.867838 -1.558420 0.270549 12 6 0 -1.360723 0.809224 1.041900 13 6 0 -2.968095 -0.399478 -0.485019 14 6 0 -0.773107 -2.485083 -0.938214 15 6 0 0.485780 -1.379689 0.890909 16 6 0 -3.928624 -0.755502 0.453832 17 6 0 -3.409841 -0.237382 -1.795166 18 6 0 2.648442 -0.944548 1.073023 19 6 0 -5.262025 -0.945828 0.152877 20 6 0 -4.739059 -0.419182 -2.150578 21 6 0 -3.254296 2.433110 1.428336 22 6 0 2.387833 -1.199243 2.391995 23 6 0 -5.642916 -0.770317 -1.165502 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938432 3.596716 -0.272030 26 6 0 5.117090 -0.565995 1.250335 27 6 0 4.007936 -0.215502 -0.858624 28 6 0 6.324076 -0.208053 0.682066 29 6 0 5.210738 0.143248 -1.437242 30 6 0 6.377871 0.149748 -0.668846 31 6 0 7.623602 0.518311 -1.260304 32 1 0 -1.528120 -1.995594 1.020875 33 1 0 -0.314391 1.100778 1.115774 34 1 0 -1.681950 0.381175 1.986601 35 1 0 -0.089568 -2.061799 -1.669588 36 1 0 -1.750881 -2.614194 -1.399437 37 1 0 -0.400400 -3.461563 -0.634120 38 1 0 -1.004132 1.236126 -1.314555 39 1 0 -2.679875 0.031769 -2.543815 40 1 0 -5.973354 -1.216774 0.917389 41 1 0 -5.075836 -0.292621 -3.168446 42 1 0 -3.625308 1.984702 2.334761 43 1 0 3.061753 -1.176696 3.230775 44 1 0 -3.056506 4.353973 -1.028578 45 1 0 5.093230 -0.849707 2.293132 46 1 0 3.098803 -0.222856 -1.441282 47 1 0 7.227959 -0.206423 1.273762 48 1 0 5.254354 0.419857 -2.480751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532005 4.239813 6.277807 0.000000 5 N 4.945815 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327363 8.662341 3.073591 4.833576 7 N 5.861024 4.480913 6.296032 2.843595 1.349866 8 N 7.011078 4.494422 5.887328 4.798607 2.184217 9 N 9.332587 12.795138 15.667419 9.445986 11.151733 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549689 2.879240 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824993 14 C 3.953194 4.167446 6.369390 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638748 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594473 21 C 5.787849 3.381574 5.783214 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037026 5.778073 23 C 7.454658 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057442 5.101446 6.625331 25 C 6.977950 4.984504 6.169848 4.057933 2.082963 26 C 4.699757 8.691285 12.360059 6.455464 7.725943 27 C 4.959938 8.027166 10.980396 4.830926 6.755610 28 C 6.070184 9.959412 13.450744 7.374952 8.764901 29 C 6.275321 9.383566 12.189746 5.998245 7.919807 30 C 6.752023 10.275519 13.378084 7.182909 8.855994 31 C 8.175698 11.662274 14.629009 8.408549 10.105407 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250914 3.868824 7.398659 2.520908 2.072708 34 H 3.180730 2.292147 6.432465 3.337899 2.055079 35 H 4.378752 4.994738 6.932771 2.495477 5.172112 36 H 4.823062 3.999347 5.441046 3.070643 5.113312 37 H 3.908744 4.695660 7.048287 3.821494 5.900650 38 H 5.136572 4.527647 6.317997 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903605 40 H 6.927742 2.574645 2.601779 5.816454 4.980479 41 H 8.293884 5.180879 2.587313 4.749076 5.422144 42 H 5.645998 2.965587 5.842205 4.860510 2.124512 43 H 2.444681 6.784657 11.051937 6.066714 6.573448 44 H 7.932848 5.979220 6.582487 4.657577 3.120407 45 H 4.431689 8.663909 12.603854 6.943621 7.931461 46 H 4.881841 7.407821 10.055044 3.920910 6.127589 47 H 6.771004 10.814733 14.443659 8.405943 9.653414 48 H 7.094601 9.859515 12.301053 6.166461 8.256756 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004665 2.252489 0.000000 9 N 7.585280 10.849569 12.931985 0.000000 10 C 3.196134 2.957059 4.400720 10.313260 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553948 12 C 3.552305 2.418760 3.593668 10.376177 1.543390 13 C 4.629819 3.287479 4.147084 11.734629 1.526369 14 C 2.979505 5.374466 6.881615 10.003653 2.537978 15 C 1.293751 4.920792 6.448202 8.841263 2.524754 16 C 5.497832 4.074245 4.237536 12.850931 2.558710 17 C 5.430629 3.615931 4.528894 12.091679 2.539367 18 C 1.375108 6.043209 7.790775 6.845653 4.381685 19 C 6.820592 4.963915 4.700954 14.136331 3.846561 20 C 6.765711 4.583529 4.966755 13.437999 3.828483 21 C 6.058547 2.197211 1.319333 12.410400 3.519471 22 C 2.308199 6.444260 7.888269 7.757176 4.737670 23 C 7.342041 5.152947 5.027514 14.378013 4.311168 24 C 2.445797 6.799600 8.708887 5.379374 5.489853 25 C 6.488037 1.320565 1.351530 11.993240 4.057533 26 C 3.731522 7.950532 9.767514 4.820270 6.767901 27 C 2.814648 6.664963 8.758850 4.822745 5.556627 28 C 4.861067 8.834298 10.739956 3.501492 7.865025 29 C 4.195752 7.693174 9.828303 3.503690 6.846317 30 C 5.051555 8.723354 10.772358 2.586546 7.903957 31 C 6.444538 9.869374 11.943032 1.159134 9.221522 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983597 2.711940 4.198173 9.398807 2.148316 34 H 3.948010 3.294560 3.911826 10.978568 2.193774 35 H 2.718301 5.308206 7.079379 9.188229 2.805300 36 H 4.009937 5.448553 6.768672 10.943994 2.747712 37 H 3.225475 6.382628 7.832363 10.058912 3.485065 38 H 3.771870 2.024620 4.126166 9.658209 1.926766 39 H 5.186276 3.568067 4.906326 11.371189 2.703085 40 H 7.562353 5.763747 5.177805 14.987356 4.705402 41 H 7.497677 5.195360 5.611244 13.830293 4.698548 42 H 6.360679 3.221403 2.146713 12.972872 3.912056 43 H 3.347149 7.273249 8.611668 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235976 4.891906 45 H 4.092257 8.317160 9.970066 5.620736 7.052048 46 H 2.429819 5.952272 8.106668 5.641594 4.783930 47 H 5.825498 9.764309 11.602597 3.480167 8.838626 48 H 4.822833 7.867010 10.067309 3.484238 7.180203 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479688 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376082 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869309 5.811212 20 C 4.705961 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367907 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508058 6.981465 5.285540 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145262 6.625461 8.270997 6.570165 4.715964 27 C 5.181856 5.786584 6.988450 5.292987 4.101436 28 C 7.329152 7.760185 9.367132 7.627594 5.958360 29 C 6.539213 7.055053 8.251944 6.554659 5.483143 30 C 7.503373 7.952824 9.363894 7.625706 6.284008 31 C 8.874732 9.279163 10.659617 8.923500 7.692764 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157847 2.616019 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542353 4.879643 40 H 5.157656 5.039498 3.415598 5.665196 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750654 6.231083 5.504986 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007646 45 H 6.334623 6.780203 8.538489 6.894198 4.845174 46 H 4.521984 5.207567 6.144337 4.512476 3.688532 47 H 8.268994 8.651633 10.348434 8.608263 6.854203 48 H 6.997462 7.504660 8.500760 6.866469 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188877 6.810077 4.132190 4.811311 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707102 1.466546 9.218339 9.076057 25 C 4.522074 4.152406 7.324303 5.119994 4.785251 26 C 9.082691 9.060442 2.503789 10.443884 10.427436 27 C 8.062451 7.476697 2.472042 9.353539 8.844239 28 C 10.269842 10.044236 3.769026 11.621622 11.421971 29 C 9.376132 8.636398 3.748345 10.648631 9.991178 30 C 10.406908 9.859908 4.259135 11.720183 11.229664 31 C 11.747969 11.072218 5.686526 13.045312 12.430079 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116628 4.454891 3.600496 5.440115 5.705876 34 H 2.947705 4.203569 4.620007 4.235614 5.206029 35 H 4.577518 3.790578 4.033220 5.596524 4.954524 36 H 3.410558 2.925403 5.315526 4.185840 3.783055 37 H 4.577638 4.560713 4.306407 5.530251 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337456 4.694719 7.037928 4.003432 5.209353 43 H 7.533538 8.247662 2.209210 8.877614 9.507127 44 H 5.391183 4.668302 8.064583 5.860720 5.183905 45 H 9.207918 9.454700 2.733980 10.574557 10.798418 46 H 7.297938 6.518273 2.654316 8.542100 7.872339 47 H 11.200139 11.071678 4.642962 12.561958 12.449132 48 H 9.711866 8.716093 4.613208 10.926817 10.034008 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763974 8.793901 0.000000 24 C 7.855575 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213780 8.082022 0.000000 26 C 8.894179 3.025431 11.029766 1.398348 9.194410 27 C 8.061349 3.762844 9.671657 1.398261 7.945384 28 C 9.963828 4.404580 12.121822 2.416876 10.058858 29 C 9.225606 4.943089 10.895424 2.416971 8.927101 30 C 10.118822 5.206623 12.066173 2.792830 9.941456 31 C 11.367669 6.610790 13.329293 4.220242 11.045805 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771055 6.090846 4.616645 3.878311 34 H 2.644687 4.384655 5.191430 5.897547 4.125513 35 H 6.310059 4.835077 5.723784 4.810860 6.487525 36 H 5.977611 5.788436 4.313067 6.336924 6.423139 37 H 6.866266 4.695711 5.916853 5.335822 7.509461 38 H 3.744257 5.583454 5.056318 5.568236 3.225021 39 H 4.677006 7.180479 3.364923 7.309981 4.235175 40 H 4.579956 8.490243 2.155678 9.945890 5.813360 41 H 5.646062 9.351301 2.135780 9.736810 5.299496 42 H 1.077184 6.804311 4.890063 8.198342 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429550 44 H 3.124942 8.495844 5.741656 8.693359 1.076915 45 H 9.011435 2.729675 11.279774 2.155525 9.531963 46 H 7.459941 4.019057 8.763186 2.137852 7.239094 47 H 10.810582 5.065861 13.112109 3.397103 10.963979 48 H 9.577645 5.880653 11.040693 3.397268 9.060498 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683064 4.930857 6.780147 6.161315 6.991116 34 H 6.904068 6.389533 8.132986 7.699900 8.489150 35 H 6.154077 4.566839 7.078240 5.745386 6.907981 36 H 7.641035 6.261802 8.679118 7.487927 8.616829 37 H 6.509852 5.479118 7.585265 6.717480 7.680347 38 H 6.877183 5.237931 7.731415 6.311422 7.489401 39 H 8.691694 6.901292 9.567390 7.968607 9.250524 40 H 11.114509 10.187390 12.340976 11.509903 12.527422 41 H 11.112880 9.373161 12.032938 10.440338 11.731628 42 H 9.171235 8.561835 10.321328 9.782365 10.604353 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808527 8.415185 10.570417 9.286794 10.335008 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306428 3.327111 0.000000 34 H 9.856698 2.570083 1.773806 0.000000 35 H 8.143554 3.051623 4.220270 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521310 1.771463 37 H 8.978648 2.481899 4.887175 4.824643 1.768657 38 H 8.657713 4.021543 2.529932 3.476781 3.440754 39 H 10.394506 4.259548 4.486745 4.652162 3.443398 40 H 13.879124 4.514131 6.118355 4.702426 6.482704 41 H 12.867570 5.747766 6.554957 6.208621 5.499040 42 H 11.900116 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159572 4.588951 5.145643 5.893029 44 H 11.350362 6.844941 4.764527 5.173377 7.097588 45 H 4.571778 6.839150 5.867958 6.892902 6.635790 46 H 4.588670 5.532922 4.465471 5.913614 3.687756 47 H 2.665194 8.940582 7.656420 8.957672 8.102588 48 H 2.666931 8.006107 6.664050 8.250518 5.947614 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402014 0.000000 40 H 5.014953 6.205165 5.974233 4.938198 0.000000 41 H 4.424300 6.190695 4.727870 2.497203 4.284116 42 H 6.213497 6.991143 4.555045 5.339316 4.215651 43 H 6.831303 5.669614 6.558441 8.232409 9.326657 44 H 7.099123 8.263964 3.743661 4.595568 6.582402 45 H 7.974354 6.750598 7.385386 9.197511 11.157809 46 H 5.407372 4.835820 4.356462 5.888423 9.426305 47 H 9.672792 8.510453 8.749151 10.620536 13.244715 48 H 7.710254 7.102937 6.418330 7.943965 11.844296 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499778 4.153195 9.282429 0.000000 45 H 11.556344 9.167798 2.261194 10.224003 0.000000 46 H 8.355399 8.021563 4.768574 7.681505 4.279781 47 H 13.081438 11.122956 4.704105 11.483388 2.451529 48 H 10.377542 10.221854 6.322817 9.308946 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686697424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288368091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000359 -0.000003443 -0.000002116 2 9 0.000000198 -0.000003804 -0.000001341 3 9 0.000000417 -0.000000416 -0.000001644 4 8 -0.000000068 0.000001516 0.000000520 5 7 -0.000000705 -0.000001867 0.000002648 6 7 0.000000355 0.000000229 -0.000001241 7 7 -0.000001132 -0.000000276 0.000004038 8 7 -0.000001507 -0.000002363 0.000004836 9 7 -0.000000182 0.000005666 0.000001869 10 6 0.000000035 -0.000000353 -0.000000189 11 6 0.000000544 -0.000000700 -0.000002129 12 6 -0.000000412 -0.000001944 0.000001251 13 6 0.000000169 -0.000000388 -0.000000679 14 6 0.000000933 0.000001052 -0.000003449 15 6 0.000000337 -0.000001126 -0.000001743 16 6 0.000000212 -0.000002090 -0.000001192 17 6 0.000000124 0.000001303 -0.000000429 18 6 0.000000288 -0.000000560 -0.000000988 19 6 0.000000251 -0.000002154 -0.000001551 20 6 0.000000265 0.000001328 -0.000000715 21 6 -0.000000957 -0.000003354 0.000003488 22 6 0.000000264 -0.000002538 -0.000001449 23 6 0.000000347 -0.000000383 -0.000001402 24 6 0.000000112 0.000000733 -0.000000390 25 6 -0.000001151 -0.000000802 0.000005031 26 6 0.000000104 0.000000082 -0.000000337 27 6 0.000000096 0.000002705 0.000000118 28 6 -0.000000004 0.000001343 0.000000231 29 6 0.000000034 0.000003975 0.000000724 30 6 -0.000000016 0.000003296 0.000000803 31 6 -0.000000260 0.000004557 0.000001455 32 1 0.000000617 -0.000002022 -0.000002795 33 1 -0.000000553 -0.000001726 0.000001705 34 1 -0.000000306 -0.000003463 0.000000596 35 1 0.000000826 0.000002350 -0.000002800 36 1 0.000001010 0.000001356 -0.000003696 37 1 0.000001271 0.000000756 -0.000004818 38 1 -0.000000405 0.000001473 0.000001857 39 1 0.000000102 0.000002642 0.000000046 40 1 0.000000333 -0.000003504 -0.000001960 41 1 0.000000285 0.000002661 -0.000000574 42 1 -0.000000962 -0.000004688 0.000002819 43 1 0.000000178 -0.000003495 -0.000001329 44 1 -0.000001589 0.000000367 0.000006173 45 1 0.000000119 -0.000001430 -0.000000728 46 1 0.000000133 0.000003207 0.000000041 47 1 -0.000000068 0.000000811 0.000000326 48 1 -0.000000041 0.000005483 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 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 DE= 7.28D-12 DEPred=-1.84D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00299 0.00331 0.00406 0.00618 Eigenvalues --- 0.00832 0.00972 0.01148 0.01547 0.01588 Eigenvalues --- 0.01806 0.01863 0.01935 0.02109 0.02121 Eigenvalues --- 0.02180 0.02188 0.02203 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02314 0.02317 0.02325 0.02335 0.02429 Eigenvalues --- 0.02529 0.02677 0.02998 0.03193 0.04102 Eigenvalues --- 0.04935 0.05159 0.05594 0.05682 0.05702 Eigenvalues --- 0.05766 0.05975 0.06245 0.06408 0.06947 Eigenvalues --- 0.07882 0.08473 0.08601 0.09415 0.12932 Eigenvalues --- 0.14795 0.15508 0.15605 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16010 0.16013 0.16014 Eigenvalues --- 0.16045 0.16140 0.16214 0.17030 0.17390 Eigenvalues --- 0.18052 0.19512 0.21195 0.22038 0.22166 Eigenvalues --- 0.22419 0.23005 0.23302 0.24032 0.24269 Eigenvalues --- 0.24620 0.24932 0.24938 0.25089 0.25227 Eigenvalues --- 0.25308 0.25713 0.25938 0.26238 0.27874 Eigenvalues --- 0.28776 0.28830 0.29885 0.31373 0.32483 Eigenvalues --- 0.33476 0.33754 0.34251 0.34925 0.34980 Eigenvalues --- 0.35035 0.35240 0.35326 0.35443 0.35887 Eigenvalues --- 0.35930 0.35957 0.36008 0.36054 0.36150 Eigenvalues --- 0.36220 0.36240 0.36569 0.36664 0.36718 Eigenvalues --- 0.37340 0.41562 0.42384 0.42934 0.43690 Eigenvalues --- 0.44009 0.44754 0.45098 0.46234 0.47094 Eigenvalues --- 0.47218 0.47568 0.48015 0.48253 0.48438 Eigenvalues --- 0.49352 0.49675 0.50245 0.51200 0.53237 Eigenvalues --- 0.53936 0.54210 0.56050 0.57366 0.62097 Eigenvalues --- 0.65435 0.66121 1.29026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.48433113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85456057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 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0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.508153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591619 2.605006 2 9 0 -3.552941 -0.920452 1.743599 3 9 0 -6.929926 -0.948421 -1.487223 4 8 0 -0.781896 0.294401 -1.226494 5 7 0 -2.161046 1.985836 0.795421 6 7 0 1.557122 -1.052900 0.243445 7 7 0 -1.950181 2.721883 -0.316294 8 7 0 -3.767409 3.465814 0.787316 9 7 0 8.635605 0.817421 -1.739847 10 6 0 -1.499673 -0.194226 -0.122509 11 6 0 -0.867840 -1.558425 0.270555 12 6 0 -1.360715 0.809226 1.041892 13 6 0 -2.968094 -0.399481 -0.485017 14 6 0 -0.773111 -2.485095 -0.938203 15 6 0 0.485778 -1.379695 0.890915 16 6 0 -3.928623 -0.755496 0.453838 17 6 0 -3.409842 -0.237392 -1.795164 18 6 0 2.648441 -0.944554 1.073027 19 6 0 -5.262025 -0.945820 0.152886 20 6 0 -4.739061 -0.419189 -2.150573 21 6 0 -3.254287 2.433116 1.428315 22 6 0 2.387833 -1.199253 2.391998 23 6 0 -5.642918 -0.770316 -1.165494 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938417 3.596711 -0.272057 26 6 0 5.117095 -0.566041 1.250325 27 6 0 4.007921 -0.215451 -0.858606 28 6 0 6.324079 -0.208091 0.682056 29 6 0 5.210720 0.143308 -1.437225 30 6 0 6.377862 0.149764 -0.668841 31 6 0 7.623590 0.518336 -1.260299 32 1 0 -1.528124 -1.995594 1.020883 33 1 0 -0.314382 1.100777 1.115761 34 1 0 -1.681940 0.381185 1.986598 35 1 0 -0.089570 -2.061817 -1.669578 36 1 0 -1.750885 -2.614205 -1.399426 37 1 0 -0.400407 -3.461574 -0.634103 38 1 0 -1.004126 1.236112 -1.314564 39 1 0 -2.679876 0.031752 -2.543815 40 1 0 -5.973354 -1.216758 0.917401 41 1 0 -5.075839 -0.292634 -3.168441 42 1 0 -3.625302 1.984712 2.334741 43 1 0 3.061754 -1.176704 3.230778 44 1 0 -3.056489 4.353964 -1.028610 45 1 0 5.093244 -0.849799 2.293110 46 1 0 3.098780 -0.222771 -1.441254 47 1 0 7.227969 -0.206497 1.273741 48 1 0 5.254328 0.419959 -2.480723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532012 4.239813 6.277807 0.000000 5 N 4.945825 3.359006 6.046697 2.975088 0.000000 6 N 2.557870 5.327359 8.662339 3.073589 4.833567 7 N 5.861033 4.480915 6.296036 2.843593 1.349866 8 N 7.011089 4.494419 5.887318 4.798602 2.184217 9 N 9.332587 12.795126 15.667411 9.445973 11.151701 10 C 3.792997 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128360 6.341196 2.383592 3.809154 12 C 3.549698 2.879241 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167448 6.369392 2.794421 4.992098 15 C 1.745063 4.153219 7.799628 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279620 17 C 6.194920 3.606923 3.604356 2.740855 3.635019 18 C 2.534962 6.237578 9.914636 4.311615 5.638742 19 C 6.511297 2.334948 2.339200 4.848958 4.315499 20 C 7.345608 4.101551 2.349470 4.125807 4.594473 21 C 5.787860 3.381570 5.783206 4.211274 1.340071 22 C 1.711849 5.982554 10.096134 5.037031 5.778075 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607273 11.057439 5.101442 6.625317 25 C 6.977960 4.984503 6.169846 4.057928 2.082963 26 C 4.699758 8.691286 12.360060 6.455470 7.725953 27 C 4.959936 8.027150 10.980387 4.830904 6.755562 28 C 6.070184 9.959410 13.450744 7.374954 8.764902 29 C 6.275319 9.383549 12.189736 5.998224 7.919757 30 C 6.752023 10.275509 13.378078 7.182899 8.855968 31 C 8.175697 11.662263 14.629002 8.408537 10.105377 32 H 2.792025 2.403775 6.047035 3.294182 4.037723 33 H 3.250927 3.868826 7.398659 2.520907 2.072707 34 H 3.180737 2.292149 6.432467 3.337899 2.055079 35 H 4.378749 4.994740 6.932775 2.495476 5.172110 36 H 4.823060 3.999352 5.441049 3.070641 5.113312 37 H 3.908737 4.695662 7.048288 3.821493 5.900649 38 H 5.136579 4.527647 6.317999 0.971577 2.520434 39 H 6.388163 4.477819 4.487767 2.325219 3.903604 40 H 6.927742 2.574646 2.601779 5.816453 4.980480 41 H 8.293886 5.180879 2.587313 4.749075 5.422144 42 H 5.646008 2.965580 5.842193 4.860505 2.124512 43 H 2.444682 6.784656 11.051937 6.066719 6.573452 44 H 7.932858 5.979220 6.582486 4.657572 3.120406 45 H 4.431691 8.663918 12.603859 6.943636 7.931496 46 H 4.881838 7.407796 10.055030 3.920872 6.127514 47 H 6.771005 10.814736 14.443661 8.405951 9.653430 48 H 7.094600 9.859492 12.301038 6.166429 8.256686 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585279 10.849531 12.931948 0.000000 10 C 3.196129 2.957059 4.400715 10.313247 0.000000 11 C 2.477243 4.453862 5.823875 10.000092 1.553948 12 C 3.552296 2.418759 3.593667 10.376153 1.543390 13 C 4.629816 3.287480 4.147076 11.734618 1.526369 14 C 2.979507 5.374466 6.881610 10.003659 2.537978 15 C 1.293751 4.920791 6.448200 8.841262 2.524754 16 C 5.497828 4.074248 4.237529 12.850920 2.558710 17 C 5.430627 3.615933 4.528884 12.091669 2.539367 18 C 1.375108 6.043202 7.790770 6.845652 4.381683 19 C 6.820589 4.963918 4.700946 14.136321 3.846561 20 C 6.765710 4.583532 4.966744 13.437990 3.828483 21 C 6.058538 2.197211 1.319333 12.410368 3.519467 22 C 2.308199 6.444262 7.888274 7.757175 4.737672 23 C 7.342039 5.152950 5.027504 14.378004 4.311168 24 C 2.445796 6.799585 8.708874 5.379373 5.489848 25 C 6.488027 1.320565 1.351530 11.993199 4.057530 26 C 3.731520 7.950542 9.767530 4.820270 6.767905 27 C 2.814649 6.664908 8.758797 4.822745 5.556607 28 C 4.861065 8.834298 10.739962 3.501492 7.865025 29 C 4.195753 7.693116 9.828246 3.503690 6.846297 30 C 5.051554 8.723324 10.772331 2.586546 7.903947 31 C 6.444537 9.869339 11.942999 1.159134 9.221510 32 H 3.318407 4.921459 5.907277 10.901196 2.133795 33 H 2.983586 2.711937 4.198175 9.398779 2.148315 34 H 3.948000 3.294560 3.911827 10.978544 2.193775 35 H 2.718302 5.308204 7.079373 9.188233 2.805300 36 H 4.009939 5.448553 6.768666 10.943999 2.747713 37 H 3.225481 6.382628 7.832358 10.058926 3.485065 38 H 3.771864 2.024618 4.126161 9.658187 1.926766 39 H 5.186274 3.568068 4.906317 11.371180 2.703085 40 H 7.562350 5.763751 5.177799 14.987346 4.705402 41 H 7.497676 5.195363 5.611233 13.830285 4.698547 42 H 6.360670 3.221403 2.146714 12.972843 3.912051 43 H 3.347148 7.273252 8.611675 7.729907 5.745991 44 H 7.220644 2.096426 2.142850 12.235933 4.891904 45 H 4.092253 8.317195 9.970110 5.620736 7.052060 46 H 2.429822 5.952187 8.106586 5.641594 4.783898 47 H 5.825496 9.764325 11.602620 3.480167 8.838631 48 H 4.822834 7.866927 10.067226 3.484237 7.180176 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858309 4.479687 17 C 3.531869 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369295 2.442852 4.869311 5.811211 20 C 4.705961 4.807708 2.431211 4.633202 6.121451 21 C 4.792487 2.524273 3.430211 5.995451 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508046 6.981460 5.285542 3.572003 25 C 5.581859 3.462034 4.001972 6.490043 6.151604 26 C 6.145260 6.625468 8.270999 6.570156 4.715963 27 C 5.181856 5.786545 6.988434 5.293004 4.101436 28 C 7.329150 7.760185 9.367132 7.627588 5.958359 29 C 6.539213 7.055015 8.251928 6.554675 5.483143 30 C 7.503371 7.952803 9.363886 7.625711 6.284007 31 C 8.874731 9.279141 10.659607 8.923505 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714709 1.085759 2.893528 4.194757 3.000036 35 H 2.150168 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421213 2.687096 3.747319 3.731809 39 H 3.705782 3.898967 2.123131 3.542353 4.879643 40 H 5.157656 5.039499 3.415598 5.665198 6.461241 41 H 5.579980 5.722162 3.413908 5.319240 6.970771 42 H 4.941486 2.860346 3.750645 6.231078 5.504984 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785243 7.210736 7.007644 45 H 6.334620 6.780229 8.538498 6.894179 4.845171 46 H 4.521984 5.207507 6.144313 4.512507 3.688532 47 H 8.268991 8.651644 10.348438 8.608251 6.854202 48 H 6.997462 7.504608 8.500738 6.866493 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401702 4.188869 6.810072 4.132184 4.811303 22 C 6.622010 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218334 9.076055 25 C 4.522072 4.152402 7.324297 5.119992 4.785247 26 C 9.082692 9.060445 2.503789 10.443885 10.427438 27 C 8.062437 7.476685 2.472041 9.353526 8.844228 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376117 8.636385 3.748344 10.648617 9.991167 30 C 10.406899 9.859901 4.259134 11.720176 11.229658 31 C 11.747959 11.072210 5.686526 13.045303 12.430072 32 H 2.760757 3.816052 4.307098 3.974602 4.780512 33 H 4.116628 4.454890 3.600489 5.440116 5.705875 34 H 2.947707 4.203570 4.619999 4.235617 5.206031 35 H 4.577521 3.790580 4.033220 5.596527 4.954527 36 H 3.410562 2.925404 5.315526 4.185844 3.783056 37 H 4.577639 4.560714 4.306409 5.530253 5.511778 38 H 3.955557 2.861758 4.878231 5.004393 4.169973 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858597 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337445 4.694708 7.037924 4.003420 5.209342 43 H 7.533537 8.247663 2.209210 8.877614 9.507127 44 H 5.391182 4.668298 8.064577 5.860719 5.183902 45 H 9.207926 9.454707 2.733980 10.574563 10.798424 46 H 7.297915 6.518253 2.654315 8.542081 7.872323 47 H 11.200142 11.071682 4.642962 12.561961 12.449135 48 H 9.711845 8.716073 4.613208 10.926798 10.033991 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763966 8.793901 0.000000 24 C 7.855563 2.533940 9.729632 0.000000 25 C 2.084465 7.646398 5.213778 8.082007 0.000000 26 C 8.894192 3.025433 11.029768 1.398347 9.194423 27 C 8.061301 3.762842 9.671646 1.398261 7.945327 28 C 9.963833 4.404581 12.121821 2.416876 10.058861 29 C 9.225556 4.943087 10.895412 2.416971 8.927040 30 C 10.118797 5.206623 12.066166 2.792830 9.941425 31 C 11.367640 6.610790 13.329285 4.220241 11.045769 32 H 4.770651 4.224789 4.817995 5.677295 5.910541 33 H 3.242816 3.771059 6.090846 4.616631 3.878310 34 H 2.644688 4.384654 5.191433 5.897534 4.125514 35 H 6.310055 4.835075 5.723787 4.810861 6.487521 36 H 5.977607 5.788434 4.313070 6.336926 6.423136 37 H 6.866263 4.695708 5.916854 5.335828 7.509458 38 H 3.744252 5.583457 5.056320 5.568227 3.225016 39 H 4.676998 7.180481 3.364923 7.309979 4.235169 40 H 4.579950 8.490242 2.155678 9.945886 5.813359 41 H 5.646054 9.351302 2.135780 9.736808 5.299492 42 H 1.077185 6.804315 4.890051 8.198331 3.140979 43 H 7.494801 1.076210 9.760311 2.939979 8.429555 44 H 3.124942 8.495848 5.741654 8.693344 1.076915 45 H 9.011475 2.729679 11.279780 2.155525 9.532004 46 H 7.459867 4.019053 8.763169 2.137852 7.239006 47 H 10.810603 5.065864 13.112112 3.397103 10.963999 48 H 9.577573 5.880651 11.040677 3.397268 9.060409 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683074 4.930809 6.780147 6.161269 6.991092 34 H 6.904072 6.389497 8.132983 7.699864 8.489130 35 H 6.154067 4.566856 7.078233 5.745402 6.907984 36 H 7.641027 6.261816 8.679112 7.487940 8.616833 37 H 6.509839 5.479149 7.585258 6.717509 7.680359 38 H 6.877190 5.237894 7.731416 6.311384 7.489383 39 H 8.691697 6.901279 9.567391 7.968594 9.250517 40 H 11.114510 10.187378 12.340975 11.509890 12.527414 41 H 11.112882 9.373152 12.032938 10.440328 11.731623 42 H 9.171249 8.561791 10.321334 9.782320 10.604331 43 H 2.918823 4.306078 4.251701 5.305727 5.288017 44 H 9.808540 8.415125 10.570420 9.286729 10.334975 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306401 3.327113 0.000000 34 H 9.856675 2.570085 1.773806 0.000000 35 H 8.143559 3.051623 4.220267 4.676699 0.000000 36 H 9.884986 2.508026 4.710711 4.521312 1.771463 37 H 8.978661 2.481899 4.887174 4.824644 1.768657 38 H 8.657692 4.021543 2.529929 3.476780 3.440753 39 H 10.394498 4.259547 4.486744 4.652163 3.443400 40 H 13.879115 4.514129 6.118356 4.702429 6.482708 41 H 12.867563 5.747764 6.554956 6.208623 5.499043 42 H 11.900090 4.686919 3.637230 2.543454 6.701520 43 H 6.622181 5.159573 4.588956 5.145643 5.893026 44 H 11.350322 6.844940 4.764525 5.173378 7.097583 45 H 4.571778 6.839147 5.867991 6.892924 6.635770 46 H 4.588670 5.532925 4.465398 5.913562 3.687791 47 H 2.665194 8.940580 7.656433 8.957679 8.102575 48 H 2.666931 8.006110 6.663988 8.250471 5.947639 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028819 4.587625 2.402016 0.000000 40 H 5.014957 6.205167 5.974234 4.938198 0.000000 41 H 4.424300 6.190695 4.727872 2.497203 4.284116 42 H 6.213492 6.991138 4.555040 5.339307 4.215640 43 H 6.831302 5.669612 6.558444 8.232412 9.326655 44 H 7.099119 8.263960 3.743656 4.595563 6.582401 45 H 7.974337 6.750567 7.385408 9.197520 11.157815 46 H 5.407398 4.835871 4.356401 5.888403 9.426287 47 H 9.672781 8.510436 8.749161 10.620540 13.244717 48 H 7.710276 7.102980 6.418276 7.943945 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129876 0.000000 43 H 10.389995 7.450782 0.000000 44 H 5.499775 4.153195 9.282434 0.000000 45 H 11.556350 9.167837 2.261204 10.224046 0.000000 46 H 8.355385 8.021496 4.768568 7.681414 4.279781 47 H 13.081440 11.122976 4.704109 11.483409 2.451530 48 H 10.377528 10.221789 6.322812 9.308851 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694447907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296118427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2889 1142. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000338 -0.000003444 -0.000002133 2 9 0.000000178 -0.000003750 -0.000001510 3 9 0.000000352 -0.000000424 -0.000001669 4 8 0.000000093 0.000001361 0.000000460 5 7 -0.000000958 -0.000001909 0.000003038 6 7 0.000000343 0.000000249 -0.000001264 7 7 -0.000001024 -0.000000303 0.000003911 8 7 -0.000001228 -0.000002572 0.000004872 9 7 -0.000000269 0.000005644 0.000001933 10 6 0.000000018 -0.000000467 -0.000000235 11 6 0.000000451 -0.000000616 -0.000002149 12 6 -0.000000367 -0.000001998 0.000001294 13 6 0.000000062 -0.000000432 -0.000000655 14 6 0.000000928 0.000001034 -0.000003481 15 6 0.000000485 -0.000001095 -0.000001703 16 6 0.000000181 -0.000002124 -0.000001094 17 6 0.000000286 0.000001315 -0.000000304 18 6 0.000000096 -0.000000571 -0.000001090 19 6 0.000000415 -0.000002136 -0.000001470 20 6 0.000000192 0.000001319 -0.000000796 21 6 -0.000000953 -0.000003305 0.000003318 22 6 0.000000266 -0.000002580 -0.000001293 23 6 0.000000326 -0.000000396 -0.000001319 24 6 0.000000201 0.000000748 -0.000000410 25 6 -0.000001536 -0.000000499 0.000005152 26 6 0.000000122 0.000000096 -0.000000277 27 6 0.000000089 0.000002704 0.000000003 28 6 -0.000000062 0.000001324 0.000000362 29 6 -0.000000017 0.000003937 0.000000720 30 6 -0.000000041 0.000003327 0.000000724 31 6 -0.000000086 0.000004587 0.000001330 32 1 0.000000652 -0.000002029 -0.000002806 33 1 -0.000000470 -0.000001730 0.000001748 34 1 -0.000000359 -0.000003451 0.000000538 35 1 0.000000815 0.000002346 -0.000002787 36 1 0.000001017 0.000001364 -0.000003687 37 1 0.000001262 0.000000764 -0.000004816 38 1 -0.000000469 0.000001530 0.000001854 39 1 0.000000112 0.000002657 0.000000014 40 1 0.000000348 -0.000003502 -0.000001994 41 1 0.000000255 0.000002675 -0.000000636 42 1 -0.000000900 -0.000004583 0.000002675 43 1 0.000000191 -0.000003495 -0.000001318 44 1 -0.000001550 0.000000344 0.000006165 45 1 0.000000120 -0.000001393 -0.000000713 46 1 0.000000155 0.000003181 0.000000054 47 1 -0.000000025 0.000000838 0.000000360 48 1 -0.000000035 0.000005461 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001974 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 0.000000050 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= 1.41D-11 DEPred=-8.51D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00204 0.00323 0.00335 0.00389 0.00618 Eigenvalues --- 0.00831 0.00969 0.01148 0.01545 0.01589 Eigenvalues --- 0.01814 0.01862 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02315 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02673 0.02999 0.03167 0.04106 Eigenvalues --- 0.04938 0.05161 0.05584 0.05681 0.05696 Eigenvalues --- 0.05768 0.05966 0.06247 0.06408 0.06818 Eigenvalues --- 0.07834 0.08461 0.08578 0.09421 0.12927 Eigenvalues --- 0.14985 0.15495 0.15600 0.15995 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16202 0.17026 0.17409 Eigenvalues --- 0.18087 0.19557 0.21085 0.22054 0.22230 Eigenvalues --- 0.22420 0.23027 0.23319 0.24040 0.24249 Eigenvalues --- 0.24620 0.24931 0.24938 0.25086 0.25225 Eigenvalues --- 0.25305 0.25717 0.25929 0.26266 0.27878 Eigenvalues --- 0.28774 0.28873 0.29885 0.31359 0.32479 Eigenvalues --- 0.33470 0.33706 0.34229 0.34937 0.34980 Eigenvalues --- 0.35036 0.35246 0.35315 0.35439 0.35886 Eigenvalues --- 0.35930 0.35961 0.36006 0.36056 0.36148 Eigenvalues --- 0.36220 0.36255 0.36569 0.36637 0.36732 Eigenvalues --- 0.37305 0.41534 0.42372 0.42932 0.43718 Eigenvalues --- 0.44038 0.44573 0.45203 0.46227 0.47090 Eigenvalues --- 0.47193 0.47550 0.47998 0.48248 0.48438 Eigenvalues --- 0.49326 0.49682 0.50216 0.51201 0.53311 Eigenvalues --- 0.53969 0.54266 0.56011 0.57356 0.62078 Eigenvalues --- 0.65470 0.66090 1.29017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.53417779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04282277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 0.00000 0.00000 -0.00000 -0.00000 2.06792 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 -0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 -0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 0.00000 0.00000 -1.01600 D11 1.05722 0.00000 0.00000 0.00001 0.00001 1.05723 D12 3.12677 -0.00000 0.00000 0.00000 0.00000 3.12678 D13 1.96303 -0.00000 0.00000 0.00001 0.00001 1.96304 D14 -2.24693 0.00000 0.00000 0.00001 0.00001 -2.24692 D15 -0.17738 0.00000 0.00000 0.00001 0.00001 -0.17737 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02224 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01437 -0.00000 0.00000 -0.00001 -0.00001 -3.01438 D19 0.13161 -0.00000 0.00000 -0.00000 -0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D30 -0.90735 -0.00000 0.00000 -0.00000 -0.00000 -0.90735 D31 1.24259 0.00000 0.00000 -0.00000 -0.00000 1.24258 D32 -2.99008 -0.00000 0.00000 -0.00000 -0.00000 -2.99008 D33 -2.96869 -0.00000 0.00000 -0.00000 -0.00000 -2.96869 D34 -0.81876 -0.00000 0.00000 -0.00000 -0.00000 -0.81876 D35 1.23177 -0.00000 0.00000 -0.00000 -0.00000 1.23176 D36 1.18740 -0.00000 0.00000 -0.00000 -0.00000 1.18739 D37 -2.94586 0.00000 0.00000 -0.00000 -0.00000 -2.94586 D38 -0.89533 -0.00000 0.00000 -0.00000 -0.00000 -0.89534 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89685 0.00000 0.00000 -0.00000 -0.00000 -2.89685 D42 -2.94914 0.00000 0.00000 0.00000 0.00000 -2.94914 D43 1.25176 -0.00000 0.00000 -0.00000 -0.00000 1.25175 D44 -0.85137 0.00000 0.00000 -0.00000 -0.00000 -0.85137 D45 -0.83476 0.00000 0.00000 -0.00000 -0.00000 -0.83476 D46 -2.91705 -0.00000 0.00000 -0.00000 -0.00000 -2.91705 D47 1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03353 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00000 -0.00000 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 0.00000 0.00000 0.00000 0.00000 -0.92965 D53 2.21409 0.00000 0.00000 0.00000 0.00000 2.21409 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 0.00000 0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 0.00000 0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 0.00000 0.00000 -3.13399 D59 1.05301 0.00000 0.00000 0.00000 0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 0.00000 0.00000 1.07496 D62 -1.02124 0.00000 0.00000 0.00000 0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00001 -0.00001 1.85418 D64 -1.27730 -0.00000 0.00000 -0.00001 -0.00001 -1.27730 D65 -2.27059 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-0.00000 -0.00000 3.13566 D84 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03547 -0.00000 0.00000 -0.00004 -0.00004 -3.03551 D90 0.10637 -0.00000 0.00000 -0.00004 -0.00004 0.10633 D91 0.11192 -0.00000 0.00000 -0.00004 -0.00004 0.11188 D92 -3.02943 -0.00000 0.00000 -0.00004 -0.00004 -3.02947 D93 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.024039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591610 2.605001 2 9 0 -3.552943 -0.920465 1.743592 3 9 0 -6.929923 -0.948426 -1.487236 4 8 0 -0.781896 0.294415 -1.226489 5 7 0 -2.161057 1.985834 0.795436 6 7 0 1.557125 -1.052896 0.243440 7 7 0 -1.950195 2.721888 -0.316274 8 7 0 -3.767418 3.465815 0.787348 9 7 0 8.635618 0.817389 -1.739851 10 6 0 -1.499675 -0.194220 -0.122508 11 6 0 -0.867839 -1.558420 0.270549 12 6 0 -1.360723 0.809224 1.041900 13 6 0 -2.968094 -0.399479 -0.485020 14 6 0 -0.773108 -2.485084 -0.938213 15 6 0 0.485779 -1.379689 0.890910 16 6 0 -3.928624 -0.755502 0.453831 17 6 0 -3.409841 -0.237383 -1.795167 18 6 0 2.648442 -0.944548 1.073023 19 6 0 -5.262025 -0.945829 0.152876 20 6 0 -4.739059 -0.419183 -2.150579 21 6 0 -3.254295 2.433111 1.428337 22 6 0 2.387833 -1.199244 2.391995 23 6 0 -5.642916 -0.770318 -1.165503 24 6 0 3.942550 -0.573192 0.491531 25 6 0 -2.938430 3.596718 -0.272028 26 6 0 5.117089 -0.565993 1.250334 27 6 0 4.007935 -0.215503 -0.858624 28 6 0 6.324075 -0.208052 0.682066 29 6 0 5.210737 0.143247 -1.437243 30 6 0 6.377870 0.149748 -0.668846 31 6 0 7.623601 0.518311 -1.260305 32 1 0 -1.528121 -1.995594 1.020875 33 1 0 -0.314391 1.100777 1.115775 34 1 0 -1.681951 0.381175 1.986601 35 1 0 -0.089568 -2.061801 -1.669587 36 1 0 -1.750881 -2.614193 -1.399436 37 1 0 -0.400402 -3.461563 -0.634118 38 1 0 -1.004132 1.236125 -1.314555 39 1 0 -2.679874 0.031768 -2.543816 40 1 0 -5.973354 -1.216775 0.917388 41 1 0 -5.075836 -0.292622 -3.168447 42 1 0 -3.625307 1.984703 2.334762 43 1 0 3.061753 -1.176698 3.230775 44 1 0 -3.056504 4.353976 -1.028575 45 1 0 5.093230 -0.849705 2.293132 46 1 0 3.098802 -0.222857 -1.441282 47 1 0 7.227958 -0.206421 1.273761 48 1 0 5.254353 0.419856 -2.480752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532005 4.239813 6.277808 0.000000 5 N 4.945816 3.359006 6.046698 2.975091 0.000000 6 N 2.557870 5.327362 8.662340 3.073590 4.833576 7 N 5.861025 4.480913 6.296034 2.843596 1.349866 8 N 7.011079 4.494424 5.887333 4.798610 2.184217 9 N 9.332587 12.795137 15.667418 9.445984 11.151732 10 C 3.792993 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341196 2.383591 3.809155 12 C 3.549690 2.879240 6.364106 2.397010 1.444192 13 C 4.968299 2.362241 4.123332 2.410545 2.824995 14 C 3.953193 4.167444 6.369389 2.794422 4.992099 15 C 1.745063 4.153220 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914637 4.311613 5.638748 19 C 6.511297 2.334948 2.339200 4.848959 4.315499 20 C 7.345606 4.101550 2.349470 4.125809 4.594475 21 C 5.787850 3.381575 5.783217 4.211280 1.340071 22 C 1.711849 5.982555 10.096134 5.037025 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854380 24 C 3.973770 7.607278 11.057441 5.101444 6.625330 25 C 6.977951 4.984505 6.169852 4.057935 2.082963 26 C 4.699757 8.691284 12.360059 6.455462 7.725941 27 C 4.959938 8.027165 10.980395 4.830924 6.755610 28 C 6.070184 9.959411 13.450743 7.374950 8.764899 29 C 6.275321 9.383565 12.189745 5.998244 7.919806 30 C 6.752023 10.275518 13.378083 7.182907 8.855993 31 C 8.175698 11.662273 14.629008 8.408547 10.105406 32 H 2.792025 2.403773 6.047036 3.294182 4.037722 33 H 3.250914 3.868823 7.398659 2.520909 2.072708 34 H 3.180731 2.292146 6.432464 3.337899 2.055079 35 H 4.378751 4.994737 6.932771 2.495477 5.172113 36 H 4.823062 3.999346 5.441045 3.070642 5.113312 37 H 3.908743 4.695658 7.048285 3.821494 5.900650 38 H 5.136572 4.527646 6.317997 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903607 40 H 6.927742 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.645999 2.965589 5.842208 4.860511 2.124512 43 H 2.444681 6.784657 11.051937 6.066713 6.573449 44 H 7.932849 5.979221 6.582492 4.657579 3.120407 45 H 4.431689 8.663909 12.603854 6.943619 7.931460 46 H 4.881841 7.407819 10.055043 3.920909 6.127589 47 H 6.771004 10.814732 14.443658 8.405942 9.653413 48 H 7.094601 9.859513 12.301051 6.166459 8.256755 6 7 8 9 10 6 N 0.000000 7 N 5.183007 0.000000 8 N 7.004665 2.252489 0.000000 9 N 7.585280 10.849568 12.931983 0.000000 10 C 3.196133 2.957059 4.400722 10.313259 0.000000 11 C 2.477244 4.453863 5.823880 10.000093 1.553948 12 C 3.552304 2.418760 3.593668 10.376177 1.543390 13 C 4.629818 3.287480 4.147087 11.734629 1.526369 14 C 2.979505 5.374467 6.881617 10.003653 2.537978 15 C 1.293751 4.920793 6.448203 8.841263 2.524754 16 C 5.497831 4.074246 4.237539 12.850930 2.558710 17 C 5.430628 3.615933 4.528898 12.091678 2.539367 18 C 1.375108 6.043208 7.790775 6.845653 4.381685 19 C 6.820591 4.963916 4.700958 14.136330 3.846561 20 C 6.765711 4.583531 4.966760 13.437998 3.828483 21 C 6.058546 2.197211 1.319333 12.410399 3.519472 22 C 2.308199 6.444260 7.888268 7.757176 4.737670 23 C 7.342040 5.152949 5.027519 14.378012 4.311168 24 C 2.445797 6.799599 8.708886 5.379374 5.489853 25 C 6.488037 1.320565 1.351530 11.993238 4.057534 26 C 3.731522 7.950531 9.767512 4.820270 6.767901 27 C 2.814648 6.664963 8.758849 4.822746 5.556626 28 C 4.861067 8.834296 10.739954 3.501491 7.865024 29 C 4.195752 7.693173 9.828302 3.503691 6.846316 30 C 5.051555 8.723353 10.772357 2.586546 7.903956 31 C 6.444538 9.869373 11.943030 1.159134 9.221521 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983596 2.711940 4.198173 9.398807 2.148316 34 H 3.948009 3.294560 3.911826 10.978568 2.193774 35 H 2.718300 5.308208 7.079381 9.188229 2.805301 36 H 4.009937 5.448553 6.768674 10.943994 2.747712 37 H 3.225477 6.382629 7.832364 10.058914 3.485065 38 H 3.771869 2.024622 4.126168 9.658208 1.926766 39 H 5.186275 3.568069 4.906330 11.371188 2.703085 40 H 7.562352 5.763748 5.177809 14.987355 4.705402 41 H 7.497676 5.195362 5.611249 13.830292 4.698548 42 H 6.360678 3.221402 2.146713 12.972871 3.912057 43 H 3.347149 7.273249 8.611668 7.729908 5.745989 44 H 7.220654 2.096426 2.142850 12.235974 4.891907 45 H 4.092257 8.317158 9.970064 5.620735 7.052047 46 H 2.429819 5.952272 8.106668 5.641595 4.783929 47 H 5.825499 9.764308 11.602594 3.480166 8.838625 48 H 4.822833 7.867009 10.067308 3.484239 7.180202 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858305 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376082 5.854065 4.257385 2.213509 19 C 4.438241 4.369294 2.442852 4.869307 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121450 21 C 4.792491 2.524273 3.430220 5.995456 5.367907 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167892 6.493156 24 C 4.915216 5.508057 6.981464 5.285540 3.572003 25 C 5.581862 3.462035 4.001978 6.490049 6.151606 26 C 6.145262 6.625460 8.270996 6.570165 4.715964 27 C 5.181856 5.786584 6.988449 5.292987 4.101436 28 C 7.329152 7.760185 9.367131 7.627594 5.958360 29 C 6.539213 7.055053 8.251943 6.554659 5.483143 30 C 7.503373 7.952823 9.363893 7.625706 6.284008 31 C 8.874732 9.279163 10.659616 8.923500 7.692764 32 H 1.090909 2.809887 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714708 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148588 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687310 3.998954 1.088529 2.728595 38 H 3.215682 2.421215 2.687094 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157656 5.039498 3.415598 5.665194 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750656 6.231083 5.504986 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436956 4.441599 4.785248 7.210742 7.007646 45 H 6.334623 6.780202 8.538488 6.894199 4.845174 46 H 4.521983 5.207567 6.144336 4.512476 3.688531 47 H 8.268994 8.651632 10.348433 8.608263 6.854203 48 H 6.997461 7.504660 8.500759 6.866468 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188880 6.810076 4.132193 4.811314 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707101 1.466546 9.218338 9.076056 25 C 4.522076 4.152410 7.324302 5.119997 4.785256 26 C 9.082690 9.060441 2.503789 10.443883 10.427436 27 C 8.062450 7.476696 2.472041 9.353538 8.844237 28 C 10.269841 10.044235 3.769026 11.621621 11.421969 29 C 9.376131 8.636397 3.748345 10.648629 9.991177 30 C 10.406907 9.859906 4.259135 11.720182 11.229663 31 C 11.747968 11.072217 5.686526 13.045311 12.430078 32 H 2.760757 3.816054 4.307098 3.974603 4.780514 33 H 4.116627 4.454892 3.600495 5.440115 5.705876 34 H 2.947704 4.203569 4.620007 4.235613 5.206029 35 H 4.577518 3.790578 4.033220 5.596523 4.954524 36 H 3.410557 2.925402 5.315526 4.185838 3.783053 37 H 4.577636 4.560712 4.306408 5.530249 5.511776 38 H 3.955556 2.861756 4.878233 5.004391 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337458 4.694721 7.037927 4.003435 5.209356 43 H 7.533538 8.247662 2.209210 8.877614 9.507127 44 H 5.391186 4.668306 8.064582 5.860723 5.183910 45 H 9.207918 9.454699 2.733980 10.574556 10.798417 46 H 7.297936 6.518272 2.654316 8.542099 7.872338 47 H 11.200138 11.071677 4.642962 12.561957 12.449131 48 H 9.711864 8.716091 4.613208 10.926815 10.034006 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855574 2.533940 9.729634 0.000000 25 C 2.084465 7.646394 5.213784 8.082021 0.000000 26 C 8.894177 3.025431 11.029766 1.398348 9.194408 27 C 8.061348 3.762844 9.671656 1.398261 7.945383 28 C 9.963827 4.404580 12.121821 2.416876 10.058855 29 C 9.225605 4.943089 10.895422 2.416971 8.927100 30 C 10.118821 5.206623 12.066171 2.792830 9.941454 31 C 11.367668 6.610791 13.329292 4.220242 11.045803 32 H 4.770653 4.224788 4.817996 5.677295 5.910543 33 H 3.242814 3.771054 6.090846 4.616644 3.878311 34 H 2.644687 4.384656 5.191430 5.897547 4.125513 35 H 6.310060 4.835076 5.723784 4.810859 6.487528 36 H 5.977612 5.788435 4.313066 6.336924 6.423141 37 H 6.866266 4.695711 5.916851 5.335824 7.509462 38 H 3.744258 5.583454 5.056318 5.568235 3.225023 39 H 4.677008 7.180479 3.364923 7.309980 4.235178 40 H 4.579958 8.490243 2.155678 9.945889 5.813362 41 H 5.646066 9.351301 2.135780 9.736809 5.299501 42 H 1.077184 6.804311 4.890066 8.198341 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429550 44 H 3.124942 8.495843 5.741660 8.693357 1.076915 45 H 9.011433 2.729675 11.279773 2.155525 9.531961 46 H 7.459941 4.019057 8.763184 2.137852 7.239093 47 H 10.810580 5.065861 13.112108 3.397103 10.963976 48 H 9.577644 5.880653 11.040691 3.397268 9.060497 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683063 4.930856 6.780146 6.161315 6.991115 34 H 6.904068 6.389533 8.132986 7.699900 8.489150 35 H 6.154077 4.566838 7.078240 5.745386 6.907980 36 H 7.641035 6.261802 8.679118 7.487926 8.616829 37 H 6.509854 5.479120 7.585267 6.717481 7.680349 38 H 6.877182 5.237930 7.731414 6.311420 7.489400 39 H 8.691693 6.901290 9.567389 7.968606 9.250522 40 H 11.114509 10.187389 12.340975 11.509902 12.527421 41 H 11.112879 9.373160 12.032937 10.440337 11.731627 42 H 9.171233 8.561834 10.321327 9.782364 10.604352 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808524 8.415184 10.570414 9.286792 10.335006 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306427 3.327110 0.000000 34 H 9.856698 2.570082 1.773805 0.000000 35 H 8.143554 3.051623 4.220271 4.676700 0.000000 36 H 9.884981 2.508026 4.710711 4.521309 1.771463 37 H 8.978649 2.481899 4.887175 4.824643 1.768657 38 H 8.657712 4.021542 2.529934 3.476782 3.440754 39 H 10.394505 4.259548 4.486746 4.652162 3.443399 40 H 13.879123 4.514130 6.118355 4.702425 6.482704 41 H 12.867568 5.747766 6.554958 6.208621 5.499040 42 H 11.900115 4.686923 3.637227 2.543453 6.701526 43 H 6.622183 5.159572 4.588950 5.145645 5.893027 44 H 11.350359 6.844942 4.764527 5.173377 7.097591 45 H 4.571778 6.839151 5.867957 6.892902 6.635790 46 H 4.588670 5.532922 4.465471 5.913614 3.687755 47 H 2.665194 8.940582 7.656419 8.957671 8.102587 48 H 2.666931 8.006107 6.664050 8.250518 5.947613 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028819 4.587625 2.402014 0.000000 40 H 5.014951 6.205163 5.974233 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555046 5.339318 4.215653 43 H 6.831303 5.669614 6.558441 8.232409 9.326657 44 H 7.099125 8.263965 3.743663 4.595572 6.582404 45 H 7.974355 6.750599 7.385385 9.197511 11.157809 46 H 5.407371 4.835821 4.356461 5.888422 9.426304 47 H 9.672792 8.510454 8.749150 10.620535 13.244714 48 H 7.710253 7.102938 6.418329 7.943963 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389994 7.450776 0.000000 44 H 5.499784 4.153195 9.282429 0.000000 45 H 11.556344 9.167796 2.261194 10.224001 0.000000 46 H 8.355397 8.021563 4.768574 7.681505 4.279781 47 H 13.081436 11.122954 4.704105 11.483385 2.451529 48 H 10.377541 10.221853 6.322817 9.308945 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685938718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287609433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000327 -0.000003415 -0.000002135 2 9 0.000000143 -0.000003809 -0.000001339 3 9 0.000000416 -0.000000413 -0.000001652 4 8 -0.000000158 0.000001640 0.000000482 5 7 -0.000000695 -0.000002026 0.000002574 6 7 0.000000408 0.000000223 -0.000001202 7 7 -0.000001036 -0.000000255 0.000003893 8 7 -0.000001435 -0.000002504 0.000004660 9 7 -0.000000226 0.000005655 0.000001846 10 6 0.000000037 -0.000000391 -0.000000113 11 6 0.000000546 -0.000000717 -0.000002112 12 6 -0.000000449 -0.000001956 0.000001242 13 6 0.000000192 -0.000000329 -0.000000695 14 6 0.000000924 0.000001026 -0.000003440 15 6 0.000000344 -0.000001142 -0.000001719 16 6 0.000000160 -0.000002090 -0.000001123 17 6 0.000000145 0.000001324 -0.000000430 18 6 0.000000260 -0.000000542 -0.000000971 19 6 0.000000264 -0.000002147 -0.000001551 20 6 0.000000215 0.000001308 -0.000000723 21 6 -0.000000977 -0.000003239 0.000003630 22 6 0.000000302 -0.000002564 -0.000001467 23 6 0.000000393 -0.000000380 -0.000001393 24 6 0.000000108 0.000000726 -0.000000393 25 6 -0.000001243 -0.000000707 0.000005176 26 6 0.000000112 0.000000091 -0.000000372 27 6 0.000000093 0.000002715 0.000000114 28 6 -0.000000032 0.000001328 0.000000249 29 6 0.000000019 0.000003962 0.000000760 30 6 -0.000000057 0.000003285 0.000000769 31 6 -0.000000164 0.000004587 0.000001497 32 1 0.000000635 -0.000002056 -0.000002788 33 1 -0.000000550 -0.000001693 0.000001678 34 1 -0.000000301 -0.000003472 0.000000598 35 1 0.000000835 0.000002363 -0.000002811 36 1 0.000001007 0.000001350 -0.000003697 37 1 0.000001271 0.000000762 -0.000004824 38 1 -0.000000375 0.000001474 0.000001851 39 1 0.000000126 0.000002654 0.000000024 40 1 0.000000348 -0.000003505 -0.000001964 41 1 0.000000281 0.000002666 -0.000000571 42 1 -0.000000985 -0.000004701 0.000002854 43 1 0.000000181 -0.000003489 -0.000001338 44 1 -0.000001570 0.000000329 0.000006182 45 1 0.000000118 -0.000001435 -0.000000711 46 1 0.000000138 0.000003206 0.000000039 47 1 -0.000000059 0.000000816 0.000000327 48 1 -0.000000036 0.000005484 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000048 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= -4.96D-11 DEPred=-1.02D-11 R= 4.84D+00 Trust test= 4.84D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00220 0.00314 0.00331 0.00399 0.00618 Eigenvalues --- 0.00832 0.00967 0.01144 0.01551 0.01589 Eigenvalues --- 0.01801 0.01864 0.01933 0.02109 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02248 0.02255 0.02285 0.02292 Eigenvalues --- 0.02314 0.02318 0.02325 0.02335 0.02430 Eigenvalues --- 0.02529 0.02677 0.02987 0.03172 0.04102 Eigenvalues --- 0.04939 0.05161 0.05591 0.05680 0.05745 Eigenvalues --- 0.05767 0.05972 0.06250 0.06407 0.06801 Eigenvalues --- 0.07851 0.08468 0.08597 0.09417 0.12930 Eigenvalues --- 0.14921 0.15473 0.15599 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16141 0.16198 0.17024 0.17406 Eigenvalues --- 0.18089 0.19558 0.21084 0.22042 0.22190 Eigenvalues --- 0.22422 0.23006 0.23263 0.24039 0.24222 Eigenvalues --- 0.24602 0.24927 0.24935 0.25068 0.25218 Eigenvalues --- 0.25275 0.25713 0.25933 0.26238 0.27871 Eigenvalues --- 0.28734 0.28864 0.29880 0.31347 0.32390 Eigenvalues --- 0.33460 0.33741 0.34254 0.34905 0.34979 Eigenvalues --- 0.35028 0.35204 0.35327 0.35436 0.35886 Eigenvalues --- 0.35932 0.35959 0.36008 0.36055 0.36150 Eigenvalues --- 0.36201 0.36239 0.36570 0.36630 0.36716 Eigenvalues --- 0.37329 0.41533 0.42386 0.42932 0.43709 Eigenvalues --- 0.44131 0.44787 0.45119 0.46232 0.47095 Eigenvalues --- 0.47175 0.47567 0.48000 0.48231 0.48441 Eigenvalues --- 0.49284 0.49681 0.50211 0.51213 0.53302 Eigenvalues --- 0.53950 0.54317 0.56027 0.57365 0.62081 Eigenvalues --- 0.65465 0.66096 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.60359357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19609652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 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0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 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-0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000026 0.000004 NO Predicted change in Energy=-8.806919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591618 2.605005 2 9 0 -3.552943 -0.920451 1.743599 3 9 0 -6.929925 -0.948421 -1.487226 4 8 0 -0.781896 0.294403 -1.226494 5 7 0 -2.161048 1.985835 0.795422 6 7 0 1.557123 -1.052899 0.243444 7 7 0 -1.950184 2.721883 -0.316292 8 7 0 -3.767409 3.465815 0.787321 9 7 0 8.635606 0.817418 -1.739848 10 6 0 -1.499673 -0.194225 -0.122509 11 6 0 -0.867840 -1.558425 0.270555 12 6 0 -1.360717 0.809225 1.041893 13 6 0 -2.968094 -0.399481 -0.485017 14 6 0 -0.773111 -2.485094 -0.938204 15 6 0 0.485778 -1.379694 0.890915 16 6 0 -3.928624 -0.755495 0.453837 17 6 0 -3.409841 -0.237392 -1.795165 18 6 0 2.648441 -0.944554 1.073027 19 6 0 -5.262026 -0.945820 0.152884 20 6 0 -4.739060 -0.419190 -2.150574 21 6 0 -3.254287 2.433116 1.428318 22 6 0 2.387834 -1.199253 2.391998 23 6 0 -5.642917 -0.770316 -1.165495 24 6 0 3.942548 -0.573193 0.491534 25 6 0 -2.938419 3.596712 -0.272054 26 6 0 5.117095 -0.566036 1.250326 27 6 0 4.007922 -0.215456 -0.858608 28 6 0 6.324079 -0.208087 0.682057 29 6 0 5.210722 0.143302 -1.437227 30 6 0 6.377863 0.149762 -0.668842 31 6 0 7.623592 0.518334 -1.260300 32 1 0 -1.528123 -1.995594 1.020883 33 1 0 -0.314384 1.100777 1.115763 34 1 0 -1.681943 0.381183 1.986598 35 1 0 -0.089571 -2.061815 -1.669579 36 1 0 -1.750884 -2.614205 -1.399426 37 1 0 -0.400405 -3.461573 -0.634105 38 1 0 -1.004127 1.236113 -1.314563 39 1 0 -2.679874 0.031752 -2.543816 40 1 0 -5.973355 -1.216758 0.917399 41 1 0 -5.075838 -0.292635 -3.168443 42 1 0 -3.625302 1.984712 2.334745 43 1 0 3.061754 -1.176704 3.230777 44 1 0 -3.056491 4.353966 -1.028606 45 1 0 5.093243 -0.849789 2.293112 46 1 0 3.098783 -0.222780 -1.441257 47 1 0 7.227968 -0.206489 1.273743 48 1 0 5.254330 0.419948 -2.480726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945824 3.359004 6.046696 2.975088 0.000000 6 N 2.557870 5.327361 8.662339 3.073589 4.833568 7 N 5.861033 4.480913 6.296034 2.843593 1.349866 8 N 7.011088 4.494418 5.887321 4.798604 2.184217 9 N 9.332587 12.795128 15.667411 9.445974 11.151706 10 C 3.792996 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549697 2.879240 6.364106 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824992 14 C 3.953191 4.167449 6.369392 2.794421 4.992098 15 C 1.745063 4.153221 7.799629 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740855 3.635019 18 C 2.534962 6.237580 9.914636 4.311615 5.638744 19 C 6.511298 2.334948 2.339200 4.848958 4.315497 20 C 7.345608 4.101551 2.349470 4.125807 4.594473 21 C 5.787859 3.381569 5.783209 4.211275 1.340071 22 C 1.711849 5.982556 10.096134 5.037030 5.778076 23 C 7.454660 3.585159 1.338515 4.976633 4.854377 24 C 3.973770 7.607275 11.057439 5.101442 6.625319 25 C 6.977959 4.984502 6.169847 4.057930 2.082963 26 C 4.699758 8.691287 12.360060 6.455469 7.725953 27 C 4.959936 8.027152 10.980388 4.830906 6.755568 28 C 6.070184 9.959412 13.450744 7.374954 8.764903 29 C 6.275319 9.383552 12.189737 5.998226 7.919763 30 C 6.752023 10.275511 13.378079 7.182900 8.855972 31 C 8.175698 11.662265 14.629003 8.408538 10.105381 32 H 2.792024 2.403777 6.047036 3.294183 4.037723 33 H 3.250926 3.868824 7.398659 2.520907 2.072707 34 H 3.180737 2.292148 6.432466 3.337899 2.055079 35 H 4.378750 4.994741 6.932773 2.495476 5.172110 36 H 4.823060 3.999352 5.441049 3.070642 5.113312 37 H 3.908737 4.695664 7.048289 3.821493 5.900649 38 H 5.136578 4.527646 6.317997 0.971577 2.520434 39 H 6.388162 4.477819 4.487767 2.325219 3.903605 40 H 6.927743 2.574645 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749075 5.422144 42 H 5.646008 2.965580 5.842197 4.860506 2.124513 43 H 2.444682 6.784658 11.051938 6.066718 6.573453 44 H 7.932857 5.979218 6.582487 4.657574 3.120407 45 H 4.431691 8.663919 12.603859 6.943634 7.931493 46 H 4.881838 7.407800 10.055031 3.920876 6.127523 47 H 6.771005 10.814737 14.443661 8.405950 9.653429 48 H 7.094600 9.859495 12.301039 6.166433 8.256694 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004657 2.252489 0.000000 9 N 7.585279 10.849537 12.931952 0.000000 10 C 3.196130 2.957059 4.400717 10.313249 0.000000 11 C 2.477244 4.453862 5.823877 10.000092 1.553948 12 C 3.552297 2.418759 3.593668 10.376157 1.543390 13 C 4.629816 3.287479 4.147079 11.734620 1.526369 14 C 2.979508 5.374466 6.881612 10.003658 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074246 4.237530 12.850921 2.558710 17 C 5.430627 3.615933 4.528889 12.091670 2.539366 18 C 1.375108 6.043204 7.790771 6.845652 4.381684 19 C 6.820590 4.963916 4.700948 14.136323 3.846561 20 C 6.765710 4.583531 4.966749 13.437991 3.828483 21 C 6.058539 2.197211 1.319333 12.410372 3.519468 22 C 2.308199 6.444264 7.888274 7.757176 4.737672 23 C 7.342039 5.152948 5.027508 14.378005 4.311168 24 C 2.445796 6.799588 8.708876 5.379374 5.489849 25 C 6.488029 1.320565 1.351530 11.993204 4.057531 26 C 3.731520 7.950542 9.767528 4.820270 6.767905 27 C 2.814649 6.664915 8.758803 4.822745 5.556609 28 C 4.861066 8.834299 10.739961 3.501492 7.865025 29 C 4.195753 7.693123 9.828253 3.503690 6.846300 30 C 5.051554 8.723329 10.772334 2.586546 7.903948 31 C 6.444538 9.869344 11.943002 1.159134 9.221512 32 H 3.318407 4.921459 5.907279 10.901196 2.133795 33 H 2.983588 2.711938 4.198174 9.398783 2.148315 34 H 3.948002 3.294560 3.911827 10.978548 2.193775 35 H 2.718303 5.308203 7.079375 9.188234 2.805300 36 H 4.009939 5.448553 6.768669 10.943999 2.747713 37 H 3.225480 6.382628 7.832360 10.058923 3.485065 38 H 3.771865 2.024618 4.126162 9.658190 1.926766 39 H 5.186273 3.568069 4.906322 11.371180 2.703085 40 H 7.562352 5.763748 5.177800 14.987347 4.705402 41 H 7.497675 5.195362 5.611239 13.830285 4.698547 42 H 6.360672 3.221403 2.146714 12.972846 3.912053 43 H 3.347148 7.273253 8.611675 7.729907 5.745991 44 H 7.220646 2.096426 2.142850 12.235938 4.891905 45 H 4.092253 8.317192 9.970106 5.620737 7.052059 46 H 2.429821 5.952197 8.106595 5.641594 4.783901 47 H 5.825496 9.764325 11.602618 3.480167 8.838631 48 H 4.822834 7.866937 10.067235 3.484237 7.180179 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858309 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376078 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869311 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121450 21 C 4.792489 2.524273 3.430214 5.995453 5.367906 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508048 6.981461 5.285542 3.572003 25 C 5.581860 3.462035 4.001974 6.490045 6.151605 26 C 6.145260 6.625468 8.270999 6.570157 4.715963 27 C 5.181856 5.786550 6.988436 5.293002 4.101436 28 C 7.329150 7.760186 9.367132 7.627589 5.958359 29 C 6.539213 7.055020 8.251930 6.554674 5.483143 30 C 7.503372 7.952806 9.363887 7.625710 6.284007 31 C 8.874731 9.279144 10.659608 8.923505 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157846 2.616018 34 H 2.714710 1.085759 2.893528 4.194757 3.000038 35 H 2.150168 4.148586 3.528800 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687095 3.747319 3.731809 39 H 3.705781 3.898968 2.123131 3.542351 4.879642 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941487 2.860346 3.750648 6.231080 5.504985 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210738 7.007645 45 H 6.334620 6.780227 8.538497 6.894181 4.845172 46 H 4.521984 5.207514 6.144315 4.512504 3.688532 47 H 8.268991 8.651643 10.348437 8.608253 6.854202 48 H 6.997462 7.504614 8.500740 6.866491 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401703 4.188873 6.810073 4.132185 4.811306 22 C 6.622011 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707099 1.466545 9.218335 9.076055 25 C 4.522072 4.152405 7.324298 5.119992 4.785250 26 C 9.082693 9.060444 2.503789 10.443886 10.427438 27 C 8.062439 7.476686 2.472041 9.353528 8.844229 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376119 8.636386 3.748345 10.648619 9.991167 30 C 10.406900 9.859901 4.259134 11.720177 11.229658 31 C 11.747961 11.072210 5.686526 13.045305 12.430072 32 H 2.760759 3.816053 4.307098 3.974604 4.780513 33 H 4.116628 4.454891 3.600491 5.440115 5.705875 34 H 2.947706 4.203570 4.620002 4.235615 5.206031 35 H 4.577520 3.790578 4.033221 5.596526 4.954525 36 H 3.410562 2.925403 5.315527 4.185844 3.783055 37 H 4.577641 4.560713 4.306408 5.530255 5.511778 38 H 3.955556 2.861758 4.878232 5.004392 4.169972 39 H 3.341415 1.079707 6.513499 3.859449 2.144349 40 H 2.146760 3.858597 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337448 4.694713 7.037924 4.003423 5.209346 43 H 7.533538 8.247663 2.209210 8.877615 9.507128 44 H 5.391182 4.668301 8.064578 5.860719 5.183904 45 H 9.207926 9.454706 2.733980 10.574563 10.798423 46 H 7.297918 6.518255 2.654315 8.542083 7.872324 47 H 11.200142 11.071681 4.642962 12.561961 12.449134 48 H 9.711847 8.716074 4.613208 10.926801 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763969 8.793902 0.000000 24 C 7.855565 2.533940 9.729632 0.000000 25 C 2.084465 7.646399 5.213779 8.082009 0.000000 26 C 8.894191 3.025433 11.029768 1.398348 9.194423 27 C 8.061306 3.762843 9.671647 1.398261 7.945334 28 C 9.963833 4.404581 12.121821 2.416876 10.058861 29 C 9.225561 4.943087 10.895413 2.416971 8.927047 30 C 10.118800 5.206623 12.066167 2.792830 9.941429 31 C 11.367643 6.610790 13.329286 4.220241 11.045773 32 H 4.770652 4.224788 4.817996 5.677295 5.910542 33 H 3.242815 3.771060 6.090845 4.616633 3.878310 34 H 2.644687 4.384656 5.191432 5.897537 4.125514 35 H 6.310055 4.835076 5.723786 4.810862 6.487522 36 H 5.977609 5.788434 4.313070 6.336926 6.423138 37 H 6.866264 4.695707 5.916855 5.335827 7.509459 38 H 3.744253 5.583457 5.056319 5.568228 3.225017 39 H 4.677002 7.180480 3.364923 7.309978 4.235173 40 H 4.579951 8.490243 2.155679 9.945887 5.813358 41 H 5.646058 9.351302 2.135780 9.736807 5.299495 42 H 1.077185 6.804316 4.890055 8.198332 3.140979 43 H 7.494801 1.076210 9.760311 2.939979 8.429556 44 H 3.124942 8.495848 5.741655 8.693346 1.076915 45 H 9.011470 2.729678 11.279779 2.155525 9.532001 46 H 7.459876 4.019054 8.763171 2.137852 7.239016 47 H 10.810600 5.065863 13.112112 3.397103 10.963997 48 H 9.577580 5.880651 11.040678 3.397268 9.060419 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801117 6.111397 8.060215 7.485266 8.364350 33 H 5.683074 4.930815 6.780148 6.161275 6.991095 34 H 6.904073 6.389502 8.132985 7.699870 8.489134 35 H 6.154069 4.566855 7.078235 5.745402 6.907985 36 H 7.641028 6.261816 8.679113 7.487940 8.616833 37 H 6.509840 5.479145 7.585258 6.717505 7.680356 38 H 6.877190 5.237899 7.731417 6.311389 7.489385 39 H 8.691696 6.901280 9.567390 7.968595 9.250517 40 H 11.114511 10.187380 12.340976 11.509892 12.527415 41 H 11.112881 9.373152 12.032938 10.440329 11.731623 42 H 9.171247 8.561796 10.321333 9.782325 10.604333 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808540 8.415132 10.570420 9.286737 10.334979 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306405 3.327113 0.000000 34 H 9.856679 2.570085 1.773806 0.000000 35 H 8.143559 3.051623 4.220267 4.676700 0.000000 36 H 9.884987 2.508026 4.710711 4.521312 1.771463 37 H 8.978658 2.481899 4.887174 4.824645 1.768657 38 H 8.657695 4.021543 2.529930 3.476780 3.440753 39 H 10.394498 4.259546 4.486745 4.652163 3.443396 40 H 13.879117 4.514131 6.118355 4.702427 6.482707 41 H 12.867563 5.747764 6.554956 6.208623 5.499040 42 H 11.900093 4.686921 3.637229 2.543453 6.701521 43 H 6.622182 5.159573 4.588956 5.145645 5.893027 44 H 11.350327 6.844941 4.764526 5.173378 7.097584 45 H 4.571779 6.839147 5.867988 6.892923 6.635774 46 H 4.588670 5.532925 4.465407 5.913569 3.687788 47 H 2.665194 8.940580 7.656433 8.957680 8.102577 48 H 2.666931 8.006109 6.663996 8.250477 5.947637 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028818 4.587623 2.402016 0.000000 40 H 5.014957 6.205169 5.974233 4.938198 0.000000 41 H 4.424299 6.190695 4.727872 2.497203 4.284116 42 H 6.213494 6.991141 4.555041 5.339311 4.215642 43 H 6.831302 5.669611 6.558445 8.232411 9.326656 44 H 7.099121 8.263962 3.743658 4.595567 6.582400 45 H 7.974339 6.750569 7.385406 9.197518 11.157815 46 H 5.407397 4.835865 4.356408 5.888404 9.426290 47 H 9.672782 8.510437 8.749161 10.620539 13.244718 48 H 7.710275 7.102975 6.418283 7.943946 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129880 0.000000 43 H 10.389995 7.450782 0.000000 44 H 5.499778 4.153195 9.282434 0.000000 45 H 11.556349 9.167833 2.261203 10.224042 0.000000 46 H 8.355385 8.021504 4.768569 7.681424 4.279781 47 H 13.081440 11.122974 4.704108 11.483408 2.451530 48 H 10.377529 10.221796 6.322813 9.308861 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692847947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294518515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3102 2863. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000386 -0.000003498 -0.000002090 2 9 0.000000201 -0.000003779 -0.000001470 3 9 0.000000412 -0.000000420 -0.000001640 4 8 0.000000067 0.000001347 0.000000517 5 7 -0.000000959 -0.000001809 0.000003012 6 7 0.000000310 0.000000236 -0.000001309 7 7 -0.000000943 -0.000000270 0.000003932 8 7 -0.000001266 -0.000002564 0.000005033 9 7 -0.000000227 0.000005651 0.000001918 10 6 0.000000021 -0.000000384 -0.000000307 11 6 0.000000460 -0.000000648 -0.000002127 12 6 -0.000000377 -0.000001989 0.000001253 13 6 0.000000084 -0.000000432 -0.000000627 14 6 0.000000938 0.000001036 -0.000003494 15 6 0.000000444 -0.000001060 -0.000001730 16 6 0.000000186 -0.000002126 -0.000001142 17 6 0.000000212 0.000001293 -0.000000372 18 6 0.000000132 -0.000000622 -0.000001077 19 6 0.000000413 -0.000002140 -0.000001466 20 6 0.000000262 0.000001341 -0.000000764 21 6 -0.000001065 -0.000003315 0.000003346 22 6 0.000000234 -0.000002511 -0.000001299 23 6 0.000000235 -0.000000403 -0.000001383 24 6 0.000000215 0.000000753 -0.000000382 25 6 -0.000001451 -0.000000661 0.000005039 26 6 0.000000096 0.000000084 -0.000000248 27 6 0.000000101 0.000002706 0.000000002 28 6 -0.000000016 0.000001330 0.000000373 29 6 -0.000000043 0.000003950 0.000000671 30 6 -0.000000035 0.000003322 0.000000732 31 6 -0.000000147 0.000004578 0.000001355 32 1 0.000000625 -0.000002007 -0.000002808 33 1 -0.000000484 -0.000001724 0.000001743 34 1 -0.000000326 -0.000003453 0.000000544 35 1 0.000000818 0.000002339 -0.000002786 36 1 0.000001026 0.000001367 -0.000003682 37 1 0.000001262 0.000000766 -0.000004810 38 1 -0.000000465 0.000001525 0.000001858 39 1 0.000000098 0.000002655 0.000000042 40 1 0.000000324 -0.000003503 -0.000001987 41 1 0.000000267 0.000002669 -0.000000625 42 1 -0.000000873 -0.000004583 0.000002662 43 1 0.000000185 -0.000003496 -0.000001315 44 1 -0.000001550 0.000000363 0.000006146 45 1 0.000000122 -0.000001390 -0.000000741 46 1 0.000000155 0.000003181 0.000000051 47 1 -0.000000031 0.000000836 0.000000354 48 1 -0.000000031 0.000005457 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006146 RMS 0.000001974 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 0.000000044 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= 3.37D-11 DEPred=-8.81D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.27682891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 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1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 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2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06792 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.541574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591609 2.605001 2 9 0 -3.552944 -0.920465 1.743592 3 9 0 -6.929923 -0.948425 -1.487236 4 8 0 -0.781897 0.294416 -1.226489 5 7 0 -2.161058 1.985834 0.795437 6 7 0 1.557125 -1.052895 0.243439 7 7 0 -1.950197 2.721888 -0.316274 8 7 0 -3.767420 3.465814 0.787349 9 7 0 8.635619 0.817387 -1.739852 10 6 0 -1.499675 -0.194220 -0.122508 11 6 0 -0.867838 -1.558420 0.270549 12 6 0 -1.360724 0.809224 1.041901 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773108 -2.485083 -0.938214 15 6 0 0.485780 -1.379688 0.890909 16 6 0 -3.928624 -0.755502 0.453831 17 6 0 -3.409840 -0.237382 -1.795167 18 6 0 2.648442 -0.944548 1.073023 19 6 0 -5.262025 -0.945829 0.152875 20 6 0 -4.739059 -0.419182 -2.150579 21 6 0 -3.254296 2.433110 1.428338 22 6 0 2.387833 -1.199243 2.391995 23 6 0 -5.642916 -0.770318 -1.165504 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938432 3.596717 -0.272028 26 6 0 5.117089 -0.565992 1.250335 27 6 0 4.007936 -0.215504 -0.858624 28 6 0 6.324076 -0.208051 0.682066 29 6 0 5.210738 0.143245 -1.437243 30 6 0 6.377871 0.149747 -0.668847 31 6 0 7.623602 0.518310 -1.260305 32 1 0 -1.528120 -1.995594 1.020875 33 1 0 -0.314392 1.100778 1.115775 34 1 0 -1.681951 0.381175 1.986601 35 1 0 -0.089568 -2.061799 -1.669587 36 1 0 -1.750881 -2.614193 -1.399437 37 1 0 -0.400401 -3.461562 -0.634119 38 1 0 -1.004132 1.236126 -1.314555 39 1 0 -2.679874 0.031769 -2.543815 40 1 0 -5.973354 -1.216775 0.917388 41 1 0 -5.075835 -0.292621 -3.168447 42 1 0 -3.625307 1.984702 2.334763 43 1 0 3.061753 -1.176697 3.230775 44 1 0 -3.056507 4.353974 -1.028575 45 1 0 5.093230 -0.849702 2.293132 46 1 0 3.098803 -0.222860 -1.441283 47 1 0 7.227958 -0.206419 1.273762 48 1 0 5.254355 0.419852 -2.480753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532005 4.239813 6.277808 0.000000 5 N 4.945816 3.359006 6.046697 2.975090 0.000000 6 N 2.557870 5.327363 8.662340 3.073591 4.833577 7 N 5.861024 4.480913 6.296032 2.843596 1.349866 8 N 7.011078 4.494424 5.887331 4.798609 2.184217 9 N 9.332587 12.795138 15.667419 9.445986 11.151735 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549689 2.879240 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167445 6.369389 2.794422 4.992099 15 C 1.745063 4.153220 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279620 17 C 6.194917 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237582 9.914637 4.311614 5.638749 19 C 6.511297 2.334948 2.339200 4.848959 4.315499 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787850 3.381575 5.783216 4.211280 1.340071 22 C 1.711849 5.982556 10.096134 5.037026 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607279 11.057441 5.101445 6.625332 25 C 6.977951 4.984504 6.169849 4.057934 2.082963 26 C 4.699757 8.691284 12.360059 6.455462 7.725942 27 C 4.959938 8.027166 10.980396 4.830926 6.755612 28 C 6.070184 9.959412 13.450744 7.374951 8.764901 29 C 6.275321 9.383566 12.189746 5.998245 7.919809 30 C 6.752024 10.275519 13.378084 7.182908 8.855995 31 C 8.175698 11.662274 14.629009 8.408548 10.105408 32 H 2.792025 2.403774 6.047037 3.294182 4.037722 33 H 3.250914 3.868824 7.398659 2.520908 2.072708 34 H 3.180731 2.292146 6.432464 3.337899 2.055079 35 H 4.378752 4.994738 6.932771 2.495477 5.172113 36 H 4.823062 3.999346 5.441045 3.070643 5.113312 37 H 3.908743 4.695659 7.048286 3.821494 5.900650 38 H 5.136572 4.527646 6.317996 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903606 40 H 6.927742 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.645998 2.965589 5.842209 4.860511 2.124512 43 H 2.444681 6.784658 11.051938 6.066713 6.573449 44 H 7.932849 5.979220 6.582489 4.657578 3.120407 45 H 4.431689 8.663909 12.603854 6.943620 7.931460 46 H 4.881841 7.407821 10.055044 3.920911 6.127592 47 H 6.771004 10.814733 14.443659 8.405942 9.653414 48 H 7.094601 9.859515 12.301052 6.166461 8.256759 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585280 10.849571 12.931986 0.000000 10 C 3.196133 2.957059 4.400721 10.313260 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553948 12 C 3.552305 2.418760 3.593668 10.376179 1.543390 13 C 4.629818 3.287479 4.147086 11.734629 1.526369 14 C 2.979505 5.374467 6.881616 10.003653 2.537978 15 C 1.293751 4.920793 6.448203 8.841263 2.524754 16 C 5.497831 4.074245 4.237538 12.850931 2.558710 17 C 5.430628 3.615932 4.528897 12.091679 2.539367 18 C 1.375108 6.043209 7.790776 6.845653 4.381685 19 C 6.820592 4.963915 4.700957 14.136331 3.846561 20 C 6.765711 4.583529 4.966759 13.437998 3.828483 21 C 6.058547 2.197211 1.319333 12.410402 3.519472 22 C 2.308199 6.444260 7.888268 7.757176 4.737670 23 C 7.342041 5.152947 5.027517 14.378012 4.311168 24 C 2.445797 6.799601 8.708887 5.379374 5.489853 25 C 6.488038 1.320565 1.351530 11.993242 4.057533 26 C 3.731522 7.950532 9.767513 4.820270 6.767901 27 C 2.814648 6.664966 8.758852 4.822746 5.556627 28 C 4.861067 8.834298 10.739956 3.501491 7.865025 29 C 4.195752 7.693177 9.828306 3.503690 6.846317 30 C 5.051555 8.723356 10.772359 2.586546 7.903957 31 C 6.444538 9.869376 11.943033 1.159134 9.221522 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983597 2.711940 4.198173 9.398809 2.148316 34 H 3.948010 3.294560 3.911826 10.978569 2.193774 35 H 2.718300 5.308207 7.079381 9.188228 2.805300 36 H 4.009937 5.448553 6.768674 10.943994 2.747712 37 H 3.225476 6.382629 7.832364 10.058912 3.485065 38 H 3.771870 2.024621 4.126168 9.658210 1.926766 39 H 5.186275 3.568068 4.906330 11.371189 2.703085 40 H 7.562353 5.763747 5.177808 14.987356 4.705402 41 H 7.497676 5.195360 5.611248 13.830292 4.698548 42 H 6.360679 3.221403 2.146713 12.972873 3.912058 43 H 3.347149 7.273249 8.611668 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235979 4.891907 45 H 4.092257 8.317158 9.970064 5.620736 7.052047 46 H 2.429819 5.952276 8.106671 5.641594 4.783930 47 H 5.825499 9.764309 11.602596 3.480166 8.838626 48 H 4.822833 7.867014 10.067312 3.484238 7.180203 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858306 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376083 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811212 20 C 4.705961 4.807707 2.431211 4.633200 6.121451 21 C 4.792491 2.524273 3.430220 5.995456 5.367908 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508058 6.981465 5.285540 3.572003 25 C 5.581862 3.462035 4.001977 6.490048 6.151606 26 C 6.145262 6.625461 8.270996 6.570165 4.715964 27 C 5.181856 5.786586 6.988450 5.292986 4.101436 28 C 7.329152 7.760185 9.367132 7.627594 5.958360 29 C 6.539213 7.055055 8.251944 6.554659 5.483143 30 C 7.503373 7.952825 9.363894 7.625706 6.284008 31 C 8.874732 9.279164 10.659617 8.923499 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714708 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687094 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157656 5.039498 3.415598 5.665194 6.461242 41 H 5.579980 5.722162 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750656 6.231084 5.504986 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436956 4.441599 4.785246 7.210741 7.007646 45 H 6.334624 6.780202 8.538488 6.894199 4.845174 46 H 4.521983 5.207569 6.144337 4.512474 3.688531 47 H 8.268994 8.651633 10.348433 8.608263 6.854203 48 H 6.997461 7.504663 8.500760 6.866467 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188879 6.810077 4.132192 4.811313 22 C 6.622010 7.215990 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707102 1.466546 9.218338 9.076057 25 C 4.522075 4.152408 7.324303 5.119995 4.785253 26 C 9.082690 9.060441 2.503789 10.443884 10.427436 27 C 8.062451 7.476697 2.472041 9.353539 8.844238 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376132 8.636398 3.748345 10.648630 9.991178 30 C 10.406908 9.859907 4.259135 11.720183 11.229663 31 C 11.747969 11.072217 5.686526 13.045312 12.430079 32 H 2.760758 3.816054 4.307098 3.974603 4.780514 33 H 4.116627 4.454892 3.600496 5.440115 5.705876 34 H 2.947704 4.203569 4.620008 4.235613 5.206029 35 H 4.577518 3.790577 4.033220 5.596523 4.954524 36 H 3.410557 2.925403 5.315526 4.185839 3.783054 37 H 4.577637 4.560712 4.306407 5.530250 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337458 4.694721 7.037928 4.003435 5.209356 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391184 4.668304 8.064583 5.860721 5.183907 45 H 9.207918 9.454699 2.733980 10.574556 10.798417 46 H 7.297938 6.518273 2.654316 8.542100 7.872339 47 H 11.200139 11.071677 4.642962 12.561958 12.449131 48 H 9.711866 8.716092 4.613208 10.926817 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855576 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213782 8.082023 0.000000 26 C 8.894178 3.025431 11.029766 1.398348 9.194409 27 C 8.061351 3.762845 9.671656 1.398261 7.945386 28 C 9.963828 4.404580 12.121821 2.416876 10.058857 29 C 9.225608 4.943089 10.895423 2.416971 8.927103 30 C 10.118823 5.206623 12.066172 2.792830 9.941457 31 C 11.367670 6.610791 13.329293 4.220242 11.045807 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771055 6.090846 4.616646 3.878311 34 H 2.644686 4.384656 5.191430 5.897548 4.125513 35 H 6.310060 4.835077 5.723783 4.810859 6.487527 36 H 5.977612 5.788436 4.313066 6.336924 6.423140 37 H 6.866267 4.695711 5.916852 5.335822 7.509462 38 H 3.744258 5.583454 5.056317 5.568236 3.225022 39 H 4.677008 7.180478 3.364922 7.309981 4.235177 40 H 4.579958 8.490243 2.155678 9.945890 5.813361 41 H 5.646065 9.351301 2.135780 9.736809 5.299498 42 H 1.077184 6.804311 4.890066 8.198342 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429551 44 H 3.124942 8.495844 5.741658 8.693360 1.076915 45 H 9.011433 2.729675 11.279774 2.155525 9.531961 46 H 7.459944 4.019057 8.763185 2.137852 7.239097 47 H 10.810581 5.065861 13.112109 3.397103 10.963978 48 H 9.577648 5.880653 11.040693 3.397268 9.060502 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683064 4.930859 6.780147 6.161317 6.991117 34 H 6.904069 6.389535 8.132986 7.699902 8.489152 35 H 6.154077 4.566838 7.078240 5.745385 6.907980 36 H 7.641036 6.261801 8.679118 7.487926 8.616828 37 H 6.509853 5.479118 7.585266 6.717479 7.680347 38 H 6.877183 5.237932 7.731415 6.311423 7.489401 39 H 8.691693 6.901291 9.567389 7.968607 9.250523 40 H 11.114509 10.187390 12.340976 11.509903 12.527422 41 H 11.112879 9.373160 12.032937 10.440337 11.731628 42 H 9.171234 8.561836 10.321328 9.782367 10.604353 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808526 8.415187 10.570417 9.286797 10.335010 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306429 3.327110 0.000000 34 H 9.856699 2.570082 1.773805 0.000000 35 H 8.143554 3.051623 4.220271 4.676700 0.000000 36 H 9.884981 2.508026 4.710711 4.521309 1.771463 37 H 8.978647 2.481899 4.887175 4.824643 1.768657 38 H 8.657713 4.021543 2.529933 3.476782 3.440754 39 H 10.394505 4.259548 4.486746 4.652162 3.443398 40 H 13.879124 4.514130 6.118355 4.702425 6.482704 41 H 12.867569 5.747766 6.554957 6.208621 5.499039 42 H 11.900117 4.686923 3.637227 2.543452 6.701526 43 H 6.622183 5.159572 4.588951 5.145645 5.893028 44 H 11.350364 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867957 6.892902 6.635791 46 H 4.588670 5.532922 4.465474 5.913616 3.687754 47 H 2.665194 8.940582 7.656420 8.957672 8.102588 48 H 2.666931 8.006106 6.664053 8.250520 5.947612 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402013 0.000000 40 H 5.014951 6.205164 5.974233 4.938198 0.000000 41 H 4.424299 6.190694 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555046 5.339318 4.215654 43 H 6.831303 5.669614 6.558441 8.232409 9.326657 44 H 7.099124 8.263965 3.743662 4.595570 6.582402 45 H 7.974355 6.750599 7.385385 9.197511 11.157809 46 H 5.407371 4.835818 4.356464 5.888423 9.426305 47 H 9.672792 8.510454 8.749150 10.620535 13.244715 48 H 7.710253 7.102935 6.418332 7.943965 11.844296 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389994 7.450775 0.000000 44 H 5.499781 4.153195 9.282429 0.000000 45 H 11.556344 9.167796 2.261194 10.224001 0.000000 46 H 8.355398 8.021566 4.768574 7.681509 4.279781 47 H 13.081437 11.122954 4.704105 11.483387 2.451529 48 H 10.377541 10.221856 6.322817 9.308950 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685773719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287444422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3401 3111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000343 -0.000003411 -0.000002086 2 9 0.000000167 -0.000003805 -0.000001351 3 9 0.000000426 -0.000000412 -0.000001648 4 8 -0.000000119 0.000001583 0.000000512 5 7 -0.000000671 -0.000001957 0.000002626 6 7 0.000000398 0.000000229 -0.000001210 7 7 -0.000001130 -0.000000295 0.000003947 8 7 -0.000001514 -0.000002471 0.000004736 9 7 -0.000000267 0.000005646 0.000001882 10 6 0.000000027 -0.000000364 -0.000000149 11 6 0.000000530 -0.000000719 -0.000002137 12 6 -0.000000448 -0.000001961 0.000001246 13 6 0.000000184 -0.000000361 -0.000000634 14 6 0.000000931 0.000001047 -0.000003450 15 6 0.000000374 -0.000001145 -0.000001754 16 6 0.000000160 -0.000002085 -0.000001172 17 6 0.000000148 0.000001313 -0.000000439 18 6 0.000000267 -0.000000538 -0.000000998 19 6 0.000000283 -0.000002143 -0.000001549 20 6 0.000000233 0.000001318 -0.000000737 21 6 -0.000000964 -0.000003269 0.000003560 22 6 0.000000301 -0.000002565 -0.000001477 23 6 0.000000340 -0.000000394 -0.000001354 24 6 0.000000132 0.000000730 -0.000000370 25 6 -0.000001132 -0.000000714 0.000005113 26 6 -0.000000015 0.000000050 -0.000000359 27 6 0.000000030 0.000002690 0.000000199 28 6 -0.000000039 0.000001256 0.000000475 29 6 -0.000000189 0.000003981 0.000000623 30 6 -0.000000136 0.000003270 0.000000824 31 6 0.000000189 0.000004686 0.000001297 32 1 0.000000616 -0.000002041 -0.000002784 33 1 -0.000000543 -0.000001705 0.000001689 34 1 -0.000000290 -0.000003466 0.000000586 35 1 0.000000829 0.000002355 -0.000002801 36 1 0.000001010 0.000001353 -0.000003694 37 1 0.000001273 0.000000757 -0.000004818 38 1 -0.000000386 0.000001480 0.000001854 39 1 0.000000124 0.000002648 0.000000022 40 1 0.000000346 -0.000003498 -0.000001971 41 1 0.000000279 0.000002662 -0.000000589 42 1 -0.000000969 -0.000004696 0.000002830 43 1 0.000000170 -0.000003495 -0.000001345 44 1 -0.000001586 0.000000346 0.000006182 45 1 0.000000138 -0.000001450 -0.000000748 46 1 0.000000154 0.000003232 0.000000043 47 1 0.000000007 0.000000803 0.000000326 48 1 -0.000000009 0.000005526 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000066 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= 5.55D-11 DEPred=-8.54D-12 R=-6.50D+00 Trust test=-6.50D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.27285838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 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2.10872 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 -0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00001 -0.00001 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 0.00000 -1.01600 D11 1.05723 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12678 0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 0.00000 0.00000 -0.00000 -0.00000 1.96303 D14 -2.24692 -0.00000 0.00000 -0.00001 -0.00001 -2.24693 D15 -0.17737 0.00000 0.00000 -0.00001 -0.00001 -0.17738 D16 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00000 0.00000 -3.01437 D19 0.13161 0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 0.00001 0.00001 -3.13642 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01791 D27 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D30 -0.90735 0.00000 0.00000 0.00001 0.00001 -0.90734 D31 1.24258 -0.00000 0.00000 0.00001 0.00001 1.24259 D32 -2.99008 0.00000 0.00000 0.00001 0.00001 -2.99007 D33 -2.96869 0.00000 0.00000 0.00001 0.00001 -2.96869 D34 -0.81876 -0.00000 0.00000 0.00001 0.00001 -0.81875 D35 1.23176 0.00000 0.00000 0.00001 0.00001 1.23177 D36 1.18739 0.00000 0.00000 0.00001 0.00001 1.18740 D37 -2.94586 -0.00000 0.00000 0.00001 0.00001 -2.94585 D38 -0.89534 0.00000 0.00000 0.00001 0.00001 -0.89533 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89685 -0.00000 0.00000 0.00000 0.00000 -2.89685 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94914 D43 1.25175 0.00000 0.00000 0.00000 0.00000 1.25176 D44 -0.85137 -0.00000 0.00000 0.00000 0.00000 -0.85137 D45 -0.83476 -0.00000 0.00000 0.00000 0.00000 -0.83476 D46 -2.91705 0.00000 0.00000 0.00000 0.00000 -2.91705 D47 1.26301 -0.00000 0.00000 0.00000 0.00000 1.26301 D48 -3.03353 0.00000 0.00000 0.00001 0.00001 -3.03352 D49 0.11021 0.00000 0.00000 0.00001 0.00001 0.11022 D50 1.19110 0.00000 0.00000 0.00000 0.00000 1.19111 D51 -1.94835 0.00000 0.00000 0.00001 0.00001 -1.94834 D52 -0.92965 -0.00000 0.00000 0.00000 0.00000 -0.92964 D53 2.21409 -0.00000 0.00000 0.00001 0.00001 2.21409 D54 1.12846 0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.96995 0.00000 0.00000 0.00000 0.00000 -0.96995 D56 -3.06614 0.00000 0.00000 0.00000 0.00000 -3.06614 D57 -1.03558 -0.00000 0.00000 0.00000 0.00000 -1.03558 D58 -3.13399 -0.00000 0.00000 0.00000 0.00000 -3.13399 D59 1.05301 -0.00000 0.00000 0.00000 0.00000 1.05301 D60 -3.10982 0.00000 0.00000 0.00000 0.00000 -3.10982 D61 1.07496 0.00000 0.00000 0.00000 0.00000 1.07496 D62 -1.02124 0.00000 0.00000 0.00000 0.00000 -1.02124 D63 1.85418 0.00000 0.00000 0.00002 0.00002 1.85420 D64 -1.27730 0.00000 0.00000 0.00002 0.00002 -1.27728 D65 -2.27059 0.00000 0.00000 0.00002 0.00002 -2.27057 D66 0.88111 0.00000 0.00000 0.00002 0.00002 0.88113 D67 -0.17738 0.00000 0.00000 0.00002 0.00002 -0.17736 D68 2.97432 0.00000 0.00000 0.00002 0.00002 2.97434 D69 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D70 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D71 -3.13692 0.00000 0.00000 -0.00000 -0.00000 -3.13692 D72 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D73 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D74 0.00607 0.00000 0.00000 -0.00000 -0.00000 0.00607 D75 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D76 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D79 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D80 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D81 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 -0.00000 0.00000 0.00000 0.00000 -0.00651 D85 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D86 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D87 3.14003 -0.00000 0.00000 -0.00001 -0.00001 3.14002 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03551 0.00000 0.00000 0.00009 0.00009 -3.03542 D90 0.10633 0.00000 0.00000 0.00009 0.00009 0.10642 D91 0.11188 0.00000 0.00000 0.00010 0.00010 0.11198 D92 -3.02947 0.00000 0.00000 0.00010 0.00010 -3.02937 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 0.00000 0.00000 0.00001 0.00001 -3.13761 D102 0.01255 0.00000 0.00000 0.00001 0.00001 0.01256 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12927 D105 3.13853 -0.00000 0.00000 -0.00001 -0.00001 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00001 -0.00001 3.13087 D112 -0.00652 -0.00000 0.00000 -0.00001 -0.00001 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.157866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591636 2.605009 2 9 0 -3.552939 -0.920421 1.743609 3 9 0 -6.929931 -0.948417 -1.487205 4 8 0 -0.781895 0.294379 -1.226507 5 7 0 -2.161030 1.985838 0.795398 6 7 0 1.557118 -1.052904 0.243450 7 7 0 -1.950170 2.721871 -0.316327 8 7 0 -3.767385 3.465825 0.787290 9 7 0 8.635588 0.817470 -1.739835 10 6 0 -1.499671 -0.194234 -0.122514 11 6 0 -0.867844 -1.558433 0.270561 12 6 0 -1.360703 0.809227 1.041877 13 6 0 -2.968093 -0.399486 -0.485016 14 6 0 -0.773118 -2.485113 -0.938190 15 6 0 0.485775 -1.379703 0.890921 16 6 0 -3.928623 -0.755481 0.453846 17 6 0 -3.409843 -0.237413 -1.795165 18 6 0 2.648437 -0.944563 1.073031 19 6 0 -5.262027 -0.945802 0.152900 20 6 0 -4.739064 -0.419209 -2.150568 21 6 0 -3.254263 2.433132 1.428296 22 6 0 2.387833 -1.199270 2.392002 23 6 0 -5.642921 -0.770315 -1.165481 24 6 0 3.942542 -0.573194 0.491540 25 6 0 -2.938401 3.596706 -0.272091 26 6 0 5.117101 -0.566106 1.250313 27 6 0 4.007901 -0.215378 -0.858583 28 6 0 6.324082 -0.208143 0.682047 29 6 0 5.210697 0.143395 -1.437198 30 6 0 6.377851 0.149789 -0.668832 31 6 0 7.623577 0.518374 -1.260287 32 1 0 -1.528130 -1.995593 1.020892 33 1 0 -0.314368 1.100774 1.115737 34 1 0 -1.681926 0.381196 1.986588 35 1 0 -0.089574 -2.061844 -1.669568 36 1 0 -1.750891 -2.614223 -1.399412 37 1 0 -0.400418 -3.461591 -0.634082 38 1 0 -1.004125 1.236089 -1.314586 39 1 0 -2.679877 0.031716 -2.543821 40 1 0 -5.973356 -1.216725 0.917421 41 1 0 -5.075844 -0.292666 -3.168437 42 1 0 -3.625273 1.984741 2.334731 43 1 0 3.061754 -1.176721 3.230780 44 1 0 -3.056475 4.353951 -1.028652 45 1 0 5.093261 -0.849927 2.293081 46 1 0 3.098751 -0.222651 -1.441217 47 1 0 7.227982 -0.206599 1.273717 48 1 0 5.254294 0.420104 -2.480682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532023 4.239813 6.277806 0.000000 5 N 4.945839 3.358997 6.046697 2.975088 0.000000 6 N 2.557870 5.327355 8.662337 3.073586 4.833552 7 N 5.861050 4.480903 6.296030 2.843591 1.349866 8 N 7.011100 4.494406 5.887322 4.798603 2.184216 9 N 9.332586 12.795110 15.667404 9.445958 11.151657 10 C 3.793005 2.868043 5.649681 1.404544 2.456150 11 C 2.832064 3.128365 6.341196 2.383593 3.809153 12 C 3.549711 2.879237 6.364108 2.397009 1.444192 13 C 4.968306 2.362242 4.123332 2.410544 2.824992 14 C 3.953184 4.167459 6.369396 2.794420 4.992097 15 C 1.745062 4.153219 7.799627 2.982120 4.282706 16 C 5.203668 1.353452 3.579491 3.718560 3.279615 17 C 6.194922 3.606923 3.604356 2.740855 3.635024 18 C 2.534962 6.237574 9.914634 4.311617 5.638733 19 C 6.511298 2.334948 2.339200 4.848958 4.315495 20 C 7.345608 4.101551 2.349470 4.125807 4.594477 21 C 5.787870 3.381560 5.783213 4.211276 1.340071 22 C 1.711849 5.982553 10.096133 5.037040 5.778080 23 C 7.454659 3.585159 1.338515 4.976632 4.854379 24 C 3.973770 7.607265 11.057436 5.101438 6.625298 25 C 6.977976 4.984490 6.169843 4.057929 2.082963 26 C 4.699759 8.691287 12.360062 6.455480 7.725966 27 C 4.959934 8.027128 10.980377 4.830876 6.755495 28 C 6.070184 9.959408 13.450745 7.374959 8.764904 29 C 6.275317 9.383526 12.189726 5.998196 7.919688 30 C 6.752022 10.275496 13.378074 7.182888 8.855933 31 C 8.175697 11.662248 14.628997 8.408524 10.105337 32 H 2.792023 2.403782 6.047031 3.294183 4.037723 33 H 3.250947 3.868823 7.398660 2.520905 2.072708 34 H 3.180745 2.292147 6.432470 3.337899 2.055079 35 H 4.378744 4.994749 6.932781 2.495476 5.172109 36 H 4.823055 3.999365 5.441054 3.070638 5.113313 37 H 3.908725 4.695673 7.048291 3.821493 5.900649 38 H 5.136595 4.527643 6.317993 0.971577 2.520434 39 H 6.388166 4.477818 4.487767 2.325219 3.903611 40 H 6.927741 2.574646 2.601778 5.816453 4.980474 41 H 8.293886 5.180879 2.587313 4.749075 5.422150 42 H 5.646015 2.965573 5.842206 4.860507 2.124513 43 H 2.444683 6.784654 11.051936 6.066728 6.573458 44 H 7.932875 5.979206 6.582479 4.657572 3.120407 45 H 4.431692 8.663929 12.603865 6.943658 7.931542 46 H 4.881835 7.407765 10.055015 3.920821 6.127412 47 H 6.771006 10.814739 14.443666 8.405964 9.653451 48 H 7.094597 9.859462 12.301024 6.166388 8.256589 6 7 8 9 10 6 N 0.000000 7 N 5.182986 0.000000 8 N 7.004642 2.252489 0.000000 9 N 7.585279 10.849488 12.931894 0.000000 10 C 3.196123 2.957056 4.400716 10.313232 0.000000 11 C 2.477243 4.453861 5.823875 10.000091 1.553948 12 C 3.552281 2.418759 3.593667 10.376118 1.543390 13 C 4.629812 3.287475 4.147078 11.734606 1.526369 14 C 2.979513 5.374463 6.881612 10.003671 2.537978 15 C 1.293751 4.920791 6.448197 8.841261 2.524754 16 C 5.497825 4.074239 4.237524 12.850907 2.558710 17 C 5.430624 3.615933 4.528894 12.091660 2.539366 18 C 1.375108 6.043199 7.790760 6.845652 4.381681 19 C 6.820587 4.963909 4.700942 14.136310 3.846561 20 C 6.765708 4.583530 4.966755 13.437983 3.828483 21 C 6.058522 2.197211 1.319333 12.410317 3.519468 22 C 2.308199 6.444274 7.888277 7.757175 4.737676 23 C 7.342037 5.152944 5.027508 14.377996 4.311168 24 C 2.445796 6.799571 8.708853 5.379373 5.489841 25 C 6.488015 1.320565 1.351530 11.993150 4.057529 26 C 3.731517 7.950564 9.767545 4.820271 6.767910 27 C 2.814651 6.664839 8.758722 4.822745 5.556580 28 C 4.861063 8.834308 10.739964 3.501493 7.865026 29 C 4.195754 7.693044 9.828166 3.503690 6.846271 30 C 5.051554 8.723291 10.772289 2.586546 7.903934 31 C 6.444537 9.869301 11.942950 1.159134 9.221496 32 H 3.318408 4.921457 5.907277 10.901197 2.133795 33 H 2.983567 2.711939 4.198174 9.398738 2.148315 34 H 3.947984 3.294560 3.911827 10.978508 2.193775 35 H 2.718307 5.308202 7.079376 9.188245 2.805301 36 H 4.009942 5.448549 6.768670 10.944010 2.747713 37 H 3.225490 6.382625 7.832360 10.058950 3.485065 38 H 3.771861 2.024616 4.126162 9.658165 1.926766 39 H 5.186271 3.568072 4.906331 11.371172 2.703085 40 H 7.562348 5.763739 5.177790 14.987335 4.705402 41 H 7.497674 5.195364 5.611248 13.830281 4.698547 42 H 6.360654 3.221403 2.146714 12.972791 3.912054 43 H 3.347149 7.273264 8.611679 7.729905 5.745995 44 H 7.220634 2.096426 2.142850 12.235882 4.891903 45 H 4.092248 8.317251 9.970164 5.620738 7.052076 46 H 2.429826 5.952075 8.106474 5.641594 4.783855 47 H 5.825494 9.764356 11.602646 3.480168 8.838639 48 H 4.822837 7.866821 10.067112 3.484237 7.180140 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888264 3.061556 0.000000 15 C 1.499691 2.867697 3.844897 2.480400 0.000000 16 C 3.169652 3.064034 1.389536 3.858316 4.479687 17 C 3.531866 3.652839 1.392085 3.569157 4.867825 18 C 3.658555 4.376067 5.854062 4.257387 2.213509 19 C 4.438244 4.369294 2.442852 4.869318 5.811210 20 C 4.705958 4.807710 2.431211 4.633201 6.121449 21 C 4.792488 2.524273 3.430215 5.995454 5.367901 22 C 3.902427 4.461885 6.132115 4.768142 2.429738 23 C 5.048238 5.069988 2.784825 5.167899 6.493155 24 C 4.915215 5.508028 6.981455 5.285547 3.572003 25 C 5.581858 3.462034 4.001971 6.490043 6.151604 26 C 6.145257 6.625476 8.271003 6.570145 4.715961 27 C 5.181857 5.786490 6.988415 5.293031 4.101437 28 C 7.329148 7.760184 9.367133 7.627582 5.958357 29 C 6.539214 7.054959 8.251908 6.554701 5.483143 30 C 7.503371 7.952774 9.363876 7.625721 6.284006 31 C 8.874731 9.279108 10.659596 8.923517 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157843 2.616016 34 H 2.714708 1.085759 2.893530 4.194757 3.000030 35 H 2.150168 4.148584 3.528806 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728594 38 H 3.215684 2.421214 2.687093 3.747318 3.731814 39 H 3.705777 3.898971 2.123131 3.542345 4.879642 40 H 5.157659 5.039497 3.415598 5.665208 6.461241 41 H 5.579977 5.722166 3.413909 5.319237 6.970770 42 H 4.941487 2.860346 3.750652 6.231083 5.504978 43 H 4.934607 5.319156 7.125328 5.813643 3.485946 44 H 6.436952 4.441599 4.785239 7.210735 7.007645 45 H 6.334614 6.780262 8.538510 6.894153 4.845167 46 H 4.521988 5.207424 6.144282 4.512554 3.688534 47 H 8.268988 8.651656 10.348444 8.608237 6.854200 48 H 6.997465 7.504534 8.500710 6.866532 6.111120 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608847 6.740131 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748248 1.387872 8.077299 2.420073 0.000000 21 C 3.401700 4.188880 6.810059 4.132184 4.811314 22 C 6.622009 7.215994 1.368383 7.974846 8.487408 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873366 7.707096 1.466545 9.218329 9.076052 25 C 4.522063 4.152407 7.324291 5.119984 4.785251 26 C 9.082695 9.060449 2.503789 10.443887 10.427442 27 C 8.062418 7.476670 2.472041 9.353511 8.844216 28 C 10.269840 10.044239 3.769025 11.621620 11.421973 29 C 9.376097 8.636369 3.748344 10.648601 9.991155 30 C 10.406888 9.859894 4.259134 11.720167 11.229653 31 C 11.747948 11.072202 5.686526 13.045294 12.430066 32 H 2.760758 3.816047 4.307098 3.974602 4.780507 33 H 4.116627 4.454892 3.600479 5.440115 5.705877 34 H 2.947708 4.203573 4.619986 4.235618 5.206035 35 H 4.577528 3.790581 4.033221 5.596535 4.954530 36 H 3.410573 2.925400 5.315527 4.185854 3.783054 37 H 4.577647 4.560710 4.306412 5.530260 5.511776 38 H 3.955552 2.861756 4.878235 5.004387 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337448 4.694722 7.037908 4.003427 5.209357 43 H 7.533537 8.247666 2.209210 8.877612 9.507129 44 H 5.391172 4.668301 8.064574 5.860708 5.183903 45 H 9.207936 9.454718 2.733979 10.574571 10.798432 46 H 7.297887 6.518228 2.654314 8.542058 7.872304 47 H 11.200147 11.071689 4.642962 12.561965 12.449141 48 H 9.711818 8.716050 4.613208 10.926777 10.033974 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763973 8.793901 0.000000 24 C 7.855540 2.533939 9.729629 0.000000 25 C 2.084465 7.646407 5.213775 8.081991 0.000000 26 C 8.894202 3.025435 11.029770 1.398347 9.194445 27 C 8.061230 3.762840 9.671634 1.398261 7.945254 28 C 9.963831 4.404582 12.121822 2.416876 10.058869 29 C 9.225481 4.943085 10.895399 2.416971 8.926961 30 C 10.118756 5.206621 12.066160 2.792829 9.941388 31 C 11.367593 6.610789 13.329279 4.220241 11.045724 32 H 4.770652 4.224788 4.817991 5.677295 5.910540 33 H 3.242815 3.771067 6.090846 4.616609 3.878310 34 H 2.644687 4.384652 5.191436 5.897514 4.125514 35 H 6.310057 4.835072 5.723793 4.810865 6.487522 36 H 5.977613 5.788432 4.313075 6.336930 6.423135 37 H 6.866265 4.695703 5.916856 5.335838 7.509458 38 H 3.744254 5.583471 5.056315 5.568223 3.225016 39 H 4.677011 7.180484 3.364923 7.309977 4.235180 40 H 4.579947 8.490240 2.155678 9.945880 5.813347 41 H 5.646069 9.351304 2.135780 9.736807 5.299500 42 H 1.077184 6.804311 4.890063 8.198305 3.140979 43 H 7.494802 1.076210 9.760310 2.939978 8.429566 44 H 3.124942 8.495859 5.741648 8.693329 1.076915 45 H 9.011519 2.729683 11.279787 2.155524 9.532064 46 H 7.459764 4.019049 8.763150 2.137852 7.238891 47 H 10.810621 5.065866 13.112117 3.397103 10.964031 48 H 9.577470 5.880648 11.040659 3.397268 9.060294 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801114 6.111401 8.060213 7.485270 8.364351 33 H 5.683085 4.930740 6.780146 6.161202 6.991056 34 H 6.904074 6.389446 8.132977 7.699813 8.489099 35 H 6.154055 4.566884 7.078226 5.745429 6.907994 36 H 7.641017 6.261839 8.679106 7.487963 8.616841 37 H 6.509823 5.479195 7.585251 6.717554 7.680378 38 H 6.877210 5.237852 7.731428 6.311342 7.489367 39 H 8.691703 6.901265 9.567395 7.968579 9.250512 40 H 11.114511 10.187363 12.340973 11.509874 12.527405 41 H 11.112886 9.373143 12.032942 10.440319 11.731620 42 H 9.171253 8.561724 10.321326 9.782248 10.604288 43 H 2.918827 4.306073 4.251702 5.305722 5.288015 44 H 9.808567 8.415051 10.570433 9.286648 10.334939 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389364 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861574 2.142088 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306362 3.327117 0.000000 34 H 9.856642 2.570088 1.773806 0.000000 35 H 8.143570 3.051623 4.220262 4.676698 0.000000 36 H 9.884997 2.508027 4.710709 4.521315 1.771463 37 H 8.978683 2.481899 4.887172 4.824644 1.768657 38 H 8.657673 4.021543 2.529930 3.476781 3.440753 39 H 10.394492 4.259540 4.486746 4.652166 3.443396 40 H 13.879105 4.514131 6.118355 4.702430 6.482717 41 H 12.867560 5.747757 6.554958 6.208627 5.499044 42 H 11.900042 4.686922 3.637229 2.543454 6.701523 43 H 6.622179 5.159573 4.588964 5.145641 5.893023 44 H 11.350278 6.844938 4.764527 5.173377 7.097584 45 H 4.571780 6.839140 5.868034 6.892950 6.635744 46 H 4.588671 5.532931 4.465294 5.913489 3.687844 47 H 2.665194 8.940576 7.656450 8.957686 8.102560 48 H 2.666931 8.006115 6.663898 8.250403 5.947680 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784951 0.000000 39 H 3.028808 4.587617 2.402016 0.000000 40 H 5.014970 6.205177 5.974228 4.938198 0.000000 41 H 4.424295 6.190690 4.727869 2.497203 4.284116 42 H 6.213501 6.991142 4.555042 5.339321 4.215642 43 H 6.831300 5.669606 6.558459 8.232416 9.326653 44 H 7.099117 8.263959 3.743656 4.595572 6.582387 45 H 7.974313 6.750524 7.385448 9.197531 11.157822 46 H 5.407438 4.835947 4.356323 5.888377 9.426265 47 H 9.672767 8.510415 8.749185 10.620549 13.244720 48 H 7.710311 7.103046 6.418210 7.943922 11.844257 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389997 7.450777 0.000000 44 H 5.499780 4.153195 9.282447 0.000000 45 H 11.556358 9.167874 2.261215 10.224111 0.000000 46 H 8.355369 8.021400 4.768561 7.681296 4.279781 47 H 13.081447 11.122988 4.704113 11.483448 2.451531 48 H 10.377514 10.221692 6.322806 9.308729 4.942440 46 47 48 46 H 0.000000 47 H 4.941829 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3701390824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3303061311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 5 cycles NFock= 5 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 0.000000425 -0.000003579 -0.000002043 2 9 0.000000238 -0.000003791 -0.000001397 3 9 0.000000387 -0.000000420 -0.000001670 4 8 0.000000016 0.000001241 0.000000539 5 7 -0.000000756 -0.000001870 0.000002893 6 7 0.000000298 0.000000236 -0.000001224 7 7 -0.000001110 -0.000000110 0.000004159 8 7 -0.000001278 -0.000002184 0.000004949 9 7 -0.000000133 0.000005674 0.000001925 10 6 0.000000125 -0.000000364 -0.000000354 11 6 0.000000497 -0.000000631 -0.000002095 12 6 -0.000000332 -0.000001994 0.000001215 13 6 0.000000103 -0.000000489 -0.000000589 14 6 0.000000937 0.000001075 -0.000003434 15 6 0.000000344 -0.000001018 -0.000001881 16 6 0.000000282 -0.000002092 -0.000001232 17 6 0.000000123 0.000001315 -0.000000424 18 6 0.000000358 -0.000000614 -0.000000980 19 6 0.000000228 -0.000002158 -0.000001596 20 6 0.000000293 0.000001352 -0.000000755 21 6 -0.000001066 -0.000003347 0.000003185 22 6 0.000000174 -0.000002450 -0.000001453 23 6 0.000000332 -0.000000401 -0.000001267 24 6 0.000000080 0.000000726 -0.000000434 25 6 -0.000001460 -0.000000897 0.000004971 26 6 0.000000130 0.000000127 -0.000000362 27 6 0.000000175 0.000002672 0.000000142 28 6 0.000000017 0.000001408 0.000000087 29 6 0.000000164 0.000003958 0.000000758 30 6 0.000000013 0.000003292 0.000000873 31 6 -0.000000516 0.000004485 0.000001418 32 1 0.000000637 -0.000001987 -0.000002815 33 1 -0.000000504 -0.000001753 0.000001754 34 1 -0.000000368 -0.000003456 0.000000625 35 1 0.000000827 0.000002351 -0.000002802 36 1 0.000000995 0.000001363 -0.000003709 37 1 0.000001266 0.000000745 -0.000004816 38 1 -0.000000427 0.000001534 0.000001870 39 1 0.000000097 0.000002643 0.000000039 40 1 0.000000344 -0.000003506 -0.000001969 41 1 0.000000280 0.000002667 -0.000000589 42 1 -0.000000930 -0.000004676 0.000002793 43 1 0.000000164 -0.000003501 -0.000001312 44 1 -0.000001574 0.000000349 0.000006216 45 1 0.000000125 -0.000001376 -0.000000695 46 1 0.000000128 0.000003175 0.000000022 47 1 -0.000000109 0.000000839 0.000000324 48 1 -0.000000040 0.000005438 0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000068 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= -1.00D-11 DEPred=-5.16D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28788 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.03358729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58941 0.41059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 -0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 -0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 -0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 -0.00000 -0.00000 -0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 -0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 0.00000 1.89595 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 -0.00000 0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 -0.00000 0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 -0.00000 0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 -0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 -0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 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0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 0.00000 2.09130 A76 2.10154 -0.00000 -0.00000 0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09194 A79 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A84 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 A85 3.14169 -0.00000 -0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 -0.00000 0.00000 3.13503 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.183814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591628 2.605006 2 9 0 -3.552941 -0.920440 1.743601 3 9 0 -6.929927 -0.948421 -1.487219 4 8 0 -0.781895 0.294393 -1.226499 5 7 0 -2.161041 1.985837 0.795414 6 7 0 1.557120 -1.052900 0.243446 7 7 0 -1.950178 2.721879 -0.316304 8 7 0 -3.767397 3.465822 0.787312 9 7 0 8.635599 0.817439 -1.739842 10 6 0 -1.499672 -0.194229 -0.122511 11 6 0 -0.867842 -1.558428 0.270557 12 6 0 -1.360712 0.809226 1.041887 13 6 0 -2.968094 -0.399483 -0.485017 14 6 0 -0.773114 -2.485102 -0.938198 15 6 0 0.485777 -1.379698 0.890917 16 6 0 -3.928623 -0.755490 0.453840 17 6 0 -3.409841 -0.237401 -1.795166 18 6 0 2.648439 -0.944558 1.073028 19 6 0 -5.262026 -0.945814 0.152889 20 6 0 -4.739061 -0.419198 -2.150573 21 6 0 -3.254276 2.433124 1.428312 22 6 0 2.387833 -1.199261 2.391999 23 6 0 -5.642919 -0.770317 -1.165491 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938410 3.596712 -0.272066 26 6 0 5.117096 -0.566059 1.250321 27 6 0 4.007914 -0.215429 -0.858599 28 6 0 6.324079 -0.208105 0.682054 29 6 0 5.210713 0.143335 -1.437217 30 6 0 6.377858 0.149773 -0.668839 31 6 0 7.623585 0.518350 -1.260296 32 1 0 -1.528126 -1.995593 1.020886 33 1 0 -0.314378 1.100774 1.115755 34 1 0 -1.681938 0.381188 1.986594 35 1 0 -0.089572 -2.061827 -1.669574 36 1 0 -1.750887 -2.614211 -1.399421 37 1 0 -0.400412 -3.461580 -0.634095 38 1 0 -1.004127 1.236103 -1.314573 39 1 0 -2.679875 0.031738 -2.543819 40 1 0 -5.973355 -1.216746 0.917406 41 1 0 -5.075839 -0.292648 -3.168442 42 1 0 -3.625289 1.984726 2.334742 43 1 0 3.061754 -1.176713 3.230778 44 1 0 -3.056483 4.353963 -1.028621 45 1 0 5.093249 -0.849835 2.293101 46 1 0 3.098771 -0.222736 -1.441243 47 1 0 7.227972 -0.206525 1.273734 48 1 0 5.254317 0.420003 -2.480711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532016 4.239813 6.277807 0.000000 5 N 4.945832 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327358 8.662338 3.073586 4.833561 7 N 5.861041 4.480910 6.296034 2.843594 1.349866 8 N 7.011094 4.494417 5.887328 4.798606 2.184217 9 N 9.332586 12.795121 15.667408 9.445967 11.151686 10 C 3.793001 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549704 2.879239 6.364107 2.397010 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824994 14 C 3.953187 4.167451 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282708 16 C 5.203667 1.353452 3.579491 3.718560 3.279618 17 C 6.194921 3.606923 3.604356 2.740856 3.635023 18 C 2.534962 6.237577 9.914635 4.311614 5.638739 19 C 6.511298 2.334948 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594477 21 C 5.787865 3.381568 5.783215 4.211277 1.340071 22 C 1.711849 5.982555 10.096134 5.037033 5.778078 23 C 7.454660 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607270 11.057438 5.101439 6.625310 25 C 6.977967 4.984499 6.169849 4.057931 2.082963 26 C 4.699758 8.691286 12.360061 6.455471 7.725956 27 C 4.959935 8.027143 10.980383 4.830894 6.755541 28 C 6.070184 9.959409 13.450743 7.374954 8.764901 29 C 6.275319 9.383541 12.189732 5.998214 7.919735 30 C 6.752022 10.275504 13.378076 7.182894 8.855956 31 C 8.175697 11.662258 14.629000 8.408531 10.105363 32 H 2.792024 2.403777 6.047034 3.294182 4.037723 33 H 3.250934 3.868823 7.398660 2.520907 2.072708 34 H 3.180743 2.292146 6.432466 3.337899 2.055079 35 H 4.378746 4.994743 6.932776 2.495476 5.172111 36 H 4.823057 3.999356 5.441050 3.070640 5.113313 37 H 3.908731 4.695665 7.048288 3.821493 5.900650 38 H 5.136586 4.527645 6.317995 0.971577 2.520435 39 H 6.388164 4.477818 4.487767 2.325220 3.903609 40 H 6.927743 2.574646 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749076 5.422148 42 H 5.646012 2.965581 5.842205 4.860509 2.124513 43 H 2.444682 6.784657 11.051937 6.066721 6.573455 44 H 7.932866 5.979215 6.582488 4.657575 3.120407 45 H 4.431691 8.663921 12.603861 6.943641 7.931508 46 H 4.881837 7.407786 10.055025 3.920855 6.127483 47 H 6.771005 10.814737 14.443662 8.405953 9.653434 48 H 7.094599 9.859482 12.301033 6.166415 8.256655 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849518 12.931928 0.000000 10 C 3.196126 2.957058 4.400719 10.313242 0.000000 11 C 2.477243 4.453862 5.823877 10.000092 1.553947 12 C 3.552290 2.418760 3.593668 10.376142 1.543390 13 C 4.629814 3.287479 4.147083 11.734614 1.526369 14 C 2.979510 5.374465 6.881614 10.003664 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497827 4.074244 4.237532 12.850916 2.558710 17 C 5.430625 3.615935 4.528896 12.091666 2.539367 18 C 1.375108 6.043201 7.790766 6.845652 4.381682 19 C 6.820588 4.963915 4.700951 14.136317 3.846561 20 C 6.765708 4.583533 4.966757 13.437987 3.828483 21 C 6.058532 2.197211 1.319333 12.410350 3.519470 22 C 2.308199 6.444268 7.888275 7.757175 4.737674 23 C 7.342038 5.152949 5.027514 14.378001 4.311168 24 C 2.445796 6.799580 8.708865 5.379374 5.489845 25 C 6.488023 1.320565 1.351530 11.993182 4.057532 26 C 3.731519 7.950548 9.767531 4.820271 6.767906 27 C 2.814650 6.664887 8.758772 4.822745 5.556598 28 C 4.861065 8.834300 10.739959 3.501492 7.865024 29 C 4.195753 7.693094 9.828220 3.503690 6.846289 30 C 5.051554 8.723313 10.772314 2.586546 7.903942 31 C 6.444537 9.869327 11.942980 1.159134 9.221505 32 H 3.318408 4.921458 5.907279 10.901196 2.133795 33 H 2.983579 2.711939 4.198174 9.398766 2.148315 34 H 3.947996 3.294560 3.911826 10.978534 2.193775 35 H 2.718304 5.308205 7.079378 9.188238 2.805301 36 H 4.009940 5.448552 6.768672 10.944003 2.747712 37 H 3.225485 6.382628 7.832362 10.058935 3.485065 38 H 3.771863 2.024619 4.126164 9.658180 1.926766 39 H 5.186272 3.568072 4.906330 11.371177 2.703085 40 H 7.562350 5.763746 5.177801 14.987342 4.705402 41 H 7.497674 5.195365 5.611248 13.830283 4.698548 42 H 6.360664 3.221403 2.146714 12.972824 3.912055 43 H 3.347148 7.273258 8.611676 7.729906 5.745993 44 H 7.220641 2.096426 2.142850 12.235915 4.891905 45 H 4.092252 8.317211 9.970123 5.620737 7.052064 46 H 2.429823 5.952153 8.106552 5.641595 4.783884 47 H 5.825496 9.764333 11.602624 3.480167 8.838633 48 H 4.822835 7.866895 10.067190 3.484238 7.180164 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858311 4.479687 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376074 5.854063 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792489 2.524273 3.430217 5.995455 5.367905 22 C 3.902427 4.461884 6.132114 4.768143 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915215 5.508040 6.981458 5.285544 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151604 26 C 6.145259 6.625470 8.271000 6.570154 4.715962 27 C 5.181856 5.786528 6.988428 5.293013 4.101436 28 C 7.329149 7.760184 9.367132 7.627587 5.958358 29 C 6.539213 7.054997 8.251921 6.554684 5.483143 30 C 7.503371 7.952794 9.363882 7.625715 6.284007 31 C 8.874731 9.279130 10.659603 8.923510 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714709 1.085759 2.893528 4.194757 3.000035 35 H 2.150169 4.148586 3.528803 1.086877 2.711538 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747318 3.731811 39 H 3.705780 3.898970 2.123131 3.542349 4.879642 40 H 5.157657 5.039497 3.415598 5.665201 6.461241 41 H 5.579978 5.722164 3.413909 5.319237 6.970770 42 H 4.941489 2.860346 3.750653 6.231083 5.504983 43 H 4.934606 5.319154 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785244 7.210738 7.007645 45 H 6.334618 6.780238 8.538501 6.894172 4.845170 46 H 4.521985 5.207482 6.144303 4.512522 3.688532 47 H 8.268990 8.651647 10.348439 8.608248 6.854202 48 H 6.997463 7.504585 8.500728 6.866506 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188879 6.810067 4.132188 4.811313 22 C 6.622010 7.215993 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707097 1.466545 9.218333 9.076053 25 C 4.522071 4.152409 7.324295 5.119992 4.785255 26 C 9.082693 9.060445 2.503789 10.443885 10.427439 27 C 8.062431 7.476679 2.472041 9.353521 8.844224 28 C 10.269840 10.044236 3.769025 11.621620 11.421970 29 C 9.376110 8.636379 3.748344 10.648612 9.991162 30 C 10.406895 9.859897 4.259134 11.720173 11.229655 31 C 11.747955 11.072206 5.686526 13.045300 12.430069 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116627 4.454892 3.600485 5.440115 5.705877 34 H 2.947705 4.203571 4.619997 4.235615 5.206031 35 H 4.577523 3.790580 4.033220 5.596529 4.954527 36 H 3.410565 2.925401 5.315527 4.185846 3.783054 37 H 4.577641 4.560711 4.306411 5.530254 5.511776 38 H 3.955554 2.861756 4.878233 5.004389 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337452 4.694720 7.037918 4.003430 5.209355 43 H 7.533538 8.247665 2.209210 8.877614 9.507128 44 H 5.391181 4.668305 8.064576 5.860718 5.183908 45 H 9.207929 9.454710 2.733979 10.574565 10.798426 46 H 7.297906 6.518245 2.654315 8.542074 7.872316 47 H 11.200143 11.071683 4.642962 12.561962 12.449136 48 H 9.711836 8.716065 4.613208 10.926791 10.033985 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855554 2.533940 9.729631 0.000000 25 C 2.084465 7.646402 5.213781 8.082001 0.000000 26 C 8.894192 3.025433 11.029768 1.398347 9.194428 27 C 8.061278 3.762842 9.671642 1.398261 7.945304 28 C 9.963829 4.404581 12.121821 2.416876 10.058861 29 C 9.225531 4.943086 10.895407 2.416971 8.927014 30 C 10.118782 5.206622 12.066163 2.792830 9.941412 31 C 11.367623 6.610790 13.329283 4.220241 11.045753 32 H 4.770652 4.224788 4.817994 5.677295 5.910542 33 H 3.242815 3.771062 6.090846 4.616623 3.878311 34 H 2.644687 4.384656 5.191432 5.897529 4.125514 35 H 6.310058 4.835074 5.723789 4.810863 6.487524 36 H 5.977612 5.788433 4.313070 6.336927 6.423138 37 H 6.866265 4.695706 5.916853 5.335833 7.509460 38 H 3.744255 5.583463 5.056317 5.568226 3.225019 39 H 4.677009 7.180482 3.364923 7.309977 4.235179 40 H 4.579953 8.490242 2.155678 9.945884 5.813357 41 H 5.646066 9.351302 2.135780 9.736807 5.299501 42 H 1.077184 6.804314 4.890063 8.198321 3.140979 43 H 7.494802 1.076210 9.760311 2.939979 8.429560 44 H 3.124942 8.495852 5.741657 8.693338 1.076915 45 H 9.011485 2.729680 11.279782 2.155525 9.532020 46 H 7.459836 4.019052 8.763163 2.137852 7.238972 47 H 10.810604 5.065864 13.112113 3.397103 10.964006 48 H 9.577540 5.880650 11.040670 3.397268 9.060373 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683076 4.930788 6.780146 6.161248 6.991080 34 H 6.904074 6.389483 8.132982 7.699850 8.489122 35 H 6.154064 4.566865 7.078232 5.745411 6.907988 36 H 7.641025 6.261824 8.679111 7.487948 8.616836 37 H 6.509836 5.479164 7.585258 6.717525 7.680366 38 H 6.877197 5.237882 7.731420 6.311371 7.489378 39 H 8.691698 6.901274 9.567391 7.968588 9.250514 40 H 11.114510 10.187373 12.340974 11.509885 12.527411 41 H 11.112882 9.373148 12.032938 10.440324 11.731621 42 H 9.171247 8.561769 10.321328 9.782296 10.604315 43 H 2.918824 4.306076 4.251701 5.305726 5.288016 44 H 9.808546 8.415102 10.570421 9.286703 10.334962 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306389 3.327113 0.000000 34 H 9.856666 2.570085 1.773806 0.000000 35 H 8.143563 3.051623 4.220266 4.676699 0.000000 36 H 9.884990 2.508027 4.710710 4.521312 1.771463 37 H 8.978670 2.481899 4.887173 4.824643 1.768657 38 H 8.657686 4.021543 2.529933 3.476781 3.440753 39 H 10.394495 4.259544 4.486746 4.652164 3.443398 40 H 13.879112 4.514130 6.118355 4.702427 6.482710 41 H 12.867561 5.747761 6.554958 6.208624 5.499042 42 H 11.900072 4.686923 3.637228 2.543453 6.701524 43 H 6.622181 5.159573 4.588959 5.145645 5.893025 44 H 11.350306 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839145 5.868002 6.892933 6.635763 46 H 4.588670 5.532927 4.465367 5.913541 3.687808 47 H 2.665194 8.940579 7.656437 8.957682 8.102571 48 H 2.666931 8.006111 6.663961 8.250451 5.947653 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028813 4.587621 2.402015 0.000000 40 H 5.014961 6.205170 5.974231 4.938198 0.000000 41 H 4.424296 6.190692 4.727870 2.497203 4.284116 42 H 6.213499 6.991142 4.555044 5.339318 4.215647 43 H 6.831300 5.669609 6.558451 8.232413 9.326655 44 H 7.099121 8.263962 3.743659 4.595572 6.582398 45 H 7.974330 6.750556 7.385421 9.197522 11.157817 46 H 5.407411 4.835896 4.356377 5.888394 9.426280 47 H 9.672778 8.510431 8.749169 10.620542 13.244718 48 H 7.710287 7.103002 6.418256 7.943937 11.844271 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389996 7.450780 0.000000 44 H 5.499784 4.153195 9.282439 0.000000 45 H 11.556352 9.167844 2.261207 10.224063 0.000000 46 H 8.355379 8.021467 4.768567 7.681378 4.279781 47 H 13.081441 11.122975 4.704110 11.483418 2.451530 48 H 10.377522 10.221758 6.322811 9.308812 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694611277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296281881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3401 3111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000342 -0.000003453 -0.000002043 2 9 0.000000161 -0.000003787 -0.000001442 3 9 0.000000404 -0.000000414 -0.000001663 4 8 -0.000000063 0.000001402 0.000000525 5 7 -0.000000881 -0.000002088 0.000003119 6 7 0.000000323 0.000000218 -0.000001202 7 7 -0.000000848 -0.000000249 0.000003732 8 7 -0.000001107 -0.000002674 0.000004823 9 7 -0.000000280 0.000005644 0.000001916 10 6 0.000000071 -0.000000410 -0.000000255 11 6 0.000000513 -0.000000701 -0.000002091 12 6 -0.000000374 -0.000002042 0.000001181 13 6 0.000000114 -0.000000393 -0.000000546 14 6 0.000000927 0.000001047 -0.000003441 15 6 0.000000458 -0.000001086 -0.000001836 16 6 0.000000188 -0.000002100 -0.000001145 17 6 0.000000165 0.000001319 -0.000000423 18 6 0.000000199 -0.000000548 -0.000001070 19 6 0.000000339 -0.000002135 -0.000001539 20 6 0.000000237 0.000001335 -0.000000778 21 6 -0.000001167 -0.000003018 0.000003308 22 6 0.000000247 -0.000002565 -0.000001410 23 6 0.000000307 -0.000000412 -0.000001277 24 6 0.000000097 0.000000736 -0.000000422 25 6 -0.000001709 -0.000000523 0.000005263 26 6 0.000000073 0.000000069 -0.000000310 27 6 0.000000090 0.000002703 0.000000117 28 6 0.000000005 0.000001304 0.000000374 29 6 -0.000000119 0.000003967 0.000000659 30 6 -0.000000140 0.000003269 0.000000823 31 6 0.000000107 0.000004659 0.000001284 32 1 0.000000636 -0.000002014 -0.000002812 33 1 -0.000000486 -0.000001688 0.000001710 34 1 -0.000000322 -0.000003458 0.000000586 35 1 0.000000832 0.000002357 -0.000002804 36 1 0.000001005 0.000001356 -0.000003702 37 1 0.000001268 0.000000759 -0.000004820 38 1 -0.000000413 0.000001551 0.000001860 39 1 0.000000139 0.000002654 0.000000001 40 1 0.000000353 -0.000003496 -0.000001988 41 1 0.000000275 0.000002667 -0.000000610 42 1 -0.000000870 -0.000004654 0.000002701 43 1 0.000000195 -0.000003502 -0.000001298 44 1 -0.000001526 0.000000306 0.000006179 45 1 0.000000127 -0.000001429 -0.000000708 46 1 0.000000145 0.000003207 0.000000048 47 1 -0.000000018 0.000000816 0.000000339 48 1 -0.000000017 0.000005492 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001976 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 0.000000039 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= -5.05D-11 DEPred=-2.18D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.72929720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 -0.00000 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2.24988 0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 -0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 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0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.415461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591644 2.605007 2 9 0 -3.552937 -0.920418 1.743609 3 9 0 -6.929933 -0.948414 -1.487201 4 8 0 -0.781895 0.294375 -1.226511 5 7 0 -2.161026 1.985838 0.795396 6 7 0 1.557117 -1.052905 0.243449 7 7 0 -1.950168 2.721870 -0.316330 8 7 0 -3.767377 3.465829 0.787294 9 7 0 8.635586 0.817480 -1.739830 10 6 0 -1.499670 -0.194236 -0.122517 11 6 0 -0.867845 -1.558436 0.270559 12 6 0 -1.360700 0.809226 1.041874 13 6 0 -2.968094 -0.399486 -0.485016 14 6 0 -0.773119 -2.485116 -0.938191 15 6 0 0.485774 -1.379707 0.890919 16 6 0 -3.928622 -0.755479 0.453847 17 6 0 -3.409845 -0.237416 -1.795165 18 6 0 2.648436 -0.944566 1.073031 19 6 0 -5.262027 -0.945798 0.152903 20 6 0 -4.739066 -0.419210 -2.150566 21 6 0 -3.254255 2.433135 1.428298 22 6 0 2.387832 -1.199276 2.392000 23 6 0 -5.642922 -0.770313 -1.165478 24 6 0 3.942540 -0.573194 0.491540 25 6 0 -2.938397 3.596707 -0.272092 26 6 0 5.117098 -0.566102 1.250315 27 6 0 4.007900 -0.215379 -0.858582 28 6 0 6.324080 -0.208137 0.682050 29 6 0 5.210696 0.143396 -1.437197 30 6 0 6.377849 0.149793 -0.668829 31 6 0 7.623575 0.518381 -1.260284 32 1 0 -1.528131 -1.995594 1.020890 33 1 0 -0.314364 1.100772 1.115732 34 1 0 -1.681921 0.381196 1.986585 35 1 0 -0.089574 -2.061848 -1.669569 36 1 0 -1.750893 -2.614224 -1.399415 37 1 0 -0.400422 -3.461595 -0.634083 38 1 0 -1.004125 1.236085 -1.314592 39 1 0 -2.679879 0.031711 -2.543823 40 1 0 -5.973355 -1.216719 0.917425 41 1 0 -5.075847 -0.292669 -3.168436 42 1 0 -3.625263 1.984745 2.334734 43 1 0 3.061753 -1.176729 3.230779 44 1 0 -3.056472 4.353952 -1.028652 45 1 0 5.093258 -0.849921 2.293083 46 1 0 3.098751 -0.222656 -1.441218 47 1 0 7.227978 -0.206589 1.273721 48 1 0 5.254293 0.420104 -2.480681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532026 4.239812 6.277806 0.000000 5 N 4.945841 3.358995 6.046698 2.975089 0.000000 6 N 2.557870 5.327352 8.662337 3.073585 4.833548 7 N 5.861054 4.480901 6.296029 2.843593 1.349866 8 N 7.011102 4.494406 5.887328 4.798607 2.184217 9 N 9.332586 12.795106 15.667405 9.445956 11.151648 10 C 3.793007 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128365 6.341195 2.383593 3.809153 12 C 3.549714 2.879237 6.364108 2.397009 1.444192 13 C 4.968306 2.362241 4.123332 2.410544 2.824994 14 C 3.953183 4.167460 6.369397 2.794419 4.992098 15 C 1.745062 4.153217 7.799626 2.982121 4.282706 16 C 5.203667 1.353452 3.579491 3.718560 3.279615 17 C 6.194922 3.606923 3.604356 2.740855 3.635026 18 C 2.534962 6.237570 9.914633 4.311617 5.638730 19 C 6.511296 2.334948 2.339200 4.848958 4.315495 20 C 7.345608 4.101551 2.349470 4.125807 4.594480 21 C 5.787871 3.381559 5.783218 4.211279 1.340071 22 C 1.711849 5.982550 10.096131 5.037042 5.778080 23 C 7.454658 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607261 11.057436 5.101438 6.625292 25 C 6.977979 4.984489 6.169844 4.057932 2.082963 26 C 4.699759 8.691283 12.360061 6.455479 7.725959 27 C 4.959934 8.027125 10.980377 4.830875 6.755490 28 C 6.070185 9.959403 13.450744 7.374958 8.764895 29 C 6.275317 9.383523 12.189726 5.998194 7.919682 30 C 6.752022 10.275491 13.378074 7.182886 8.855925 31 C 8.175697 11.662244 14.628997 8.408522 10.105328 32 H 2.792023 2.403782 6.047029 3.294183 4.037723 33 H 3.250951 3.868823 7.398660 2.520905 2.072708 34 H 3.180746 2.292146 6.432471 3.337899 2.055079 35 H 4.378742 4.994750 6.932784 2.495476 5.172111 36 H 4.823054 3.999368 5.441056 3.070635 5.113314 37 H 3.908723 4.695674 7.048290 3.821492 5.900649 38 H 5.136599 4.527642 6.317993 0.971577 2.520436 39 H 6.388167 4.477818 4.487767 2.325220 3.903615 40 H 6.927739 2.574646 2.601778 5.816453 4.980474 41 H 8.293886 5.180879 2.587313 4.749075 5.422153 42 H 5.646014 2.965574 5.842213 4.860510 2.124512 43 H 2.444682 6.784651 11.051934 6.066730 6.573458 44 H 7.932879 5.979204 6.582481 4.657575 3.120407 45 H 4.431692 8.663924 12.603863 6.943658 7.931534 46 H 4.881835 7.407763 10.055016 3.920821 6.127409 47 H 6.771006 10.814734 14.443665 8.405962 9.653441 48 H 7.094598 9.859459 12.301025 6.166387 8.256583 6 7 8 9 10 6 N 0.000000 7 N 5.182984 0.000000 8 N 7.004638 2.252489 0.000000 9 N 7.585279 10.849482 12.931883 0.000000 10 C 3.196121 2.957057 4.400719 10.313229 0.000000 11 C 2.477243 4.453861 5.823876 10.000092 1.553947 12 C 3.552276 2.418760 3.593668 10.376111 1.543390 13 C 4.629811 3.287475 4.147082 11.734605 1.526369 14 C 2.979514 5.374464 6.881615 10.003675 2.537978 15 C 1.293751 4.920792 6.448197 8.841262 2.524754 16 C 5.497824 4.074237 4.237526 12.850905 2.558710 17 C 5.430624 3.615934 4.528901 12.091661 2.539366 18 C 1.375108 6.043198 7.790756 6.845652 4.381680 19 C 6.820586 4.963908 4.700945 14.136309 3.846561 20 C 6.765708 4.583531 4.966762 13.437985 3.828483 21 C 6.058518 2.197211 1.319333 12.410306 3.519470 22 C 2.308199 6.444275 7.888275 7.757175 4.737676 23 C 7.342037 5.152944 5.027514 14.377996 4.311168 24 C 2.445796 6.799567 8.708846 5.379374 5.489839 25 C 6.488013 1.320565 1.351530 11.993141 4.057531 26 C 3.731518 7.950559 9.767536 4.820271 6.767908 27 C 2.814651 6.664837 8.758717 4.822746 5.556579 28 C 4.861064 8.834302 10.739953 3.501493 7.865023 29 C 4.195754 7.693040 9.828160 3.503690 6.846269 30 C 5.051554 8.723286 10.772279 2.586546 7.903931 31 C 6.444538 9.869294 11.942939 1.159134 9.221493 32 H 3.318408 4.921457 5.907278 10.901198 2.133795 33 H 2.983562 2.711940 4.198174 9.398728 2.148315 34 H 3.947978 3.294561 3.911827 10.978500 2.193775 35 H 2.718308 5.308204 7.079380 9.188247 2.805301 36 H 4.009943 5.448549 6.768674 10.944013 2.747712 37 H 3.225494 6.382626 7.832362 10.058956 3.485065 38 H 3.771860 2.024619 4.126165 9.658162 1.926766 39 H 5.186271 3.568075 4.906338 11.371173 2.703085 40 H 7.562347 5.763737 5.177792 14.987332 4.705402 41 H 7.497674 5.195365 5.611256 13.830283 4.698548 42 H 6.360648 3.221403 2.146713 12.972779 3.912056 43 H 3.347149 7.273267 8.611677 7.729905 5.745996 44 H 7.220633 2.096426 2.142850 12.235875 4.891904 45 H 4.092248 8.317246 9.970153 5.620738 7.052074 46 H 2.429826 5.952075 8.106472 5.641595 4.783854 47 H 5.825494 9.764349 11.602633 3.480168 8.838636 48 H 4.822837 7.866817 10.067107 3.484237 7.180138 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888264 3.061557 0.000000 15 C 1.499691 2.867696 3.844897 2.480400 0.000000 16 C 3.169652 3.064034 1.389536 3.858318 4.479686 17 C 3.531865 3.652840 1.392085 3.569157 4.867825 18 C 3.658555 4.376063 5.854061 4.257388 2.213509 19 C 4.438243 4.369294 2.442852 4.869320 5.811209 20 C 4.705958 4.807711 2.431211 4.633202 6.121449 21 C 4.792489 2.524273 3.430219 5.995457 5.367900 22 C 3.902427 4.461884 6.132114 4.768142 2.429738 23 C 5.048238 5.069988 2.784825 5.167900 6.493154 24 C 4.915215 5.508022 6.981454 5.285549 3.572003 25 C 5.581859 3.462035 4.001972 6.490046 6.151604 26 C 6.145258 6.625469 8.271002 6.570148 4.715961 27 C 5.181857 5.786485 6.988414 5.293032 4.101437 28 C 7.329148 7.760176 9.367131 7.627585 5.958357 29 C 6.539214 7.054953 8.251907 6.554703 5.483143 30 C 7.503371 7.952766 9.363874 7.625723 6.284006 31 C 8.874731 9.279101 10.659595 8.923520 7.692764 32 H 1.090909 2.809892 2.624653 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157842 2.616015 34 H 2.714707 1.085759 2.893530 4.194757 3.000027 35 H 2.150168 4.148584 3.528808 1.086877 2.711538 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215684 2.421215 2.687092 3.747317 3.731815 39 H 3.705777 3.898972 2.123131 3.542344 4.879642 40 H 5.157659 5.039497 3.415598 5.665209 6.461240 41 H 5.579976 5.722167 3.413909 5.319236 6.970770 42 H 4.941488 2.860346 3.750656 6.231085 5.504976 43 H 4.934607 5.319155 7.125328 5.813643 3.485946 44 H 6.436953 4.441599 4.785240 7.210737 7.007646 45 H 6.334615 6.780256 8.538508 6.894156 4.845168 46 H 4.521987 5.207420 6.144282 4.512554 3.688533 47 H 8.268989 8.651649 10.348442 8.608241 6.854200 48 H 6.997465 7.504528 8.500709 6.866534 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608846 6.740132 0.000000 19 C 1.380129 2.779812 7.963797 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401703 4.188886 6.810054 4.132187 4.811320 22 C 6.622008 7.215995 1.368383 7.974844 8.487408 23 C 2.358232 2.380572 8.589989 1.383476 1.382255 24 C 7.873364 7.707096 1.466545 9.218328 9.076053 25 C 4.522063 4.152411 7.324290 5.119984 4.785255 26 C 9.082692 9.060449 2.503789 10.443884 10.427442 27 C 8.062417 7.476671 2.472041 9.353510 8.844218 28 C 10.269838 10.044239 3.769025 11.621618 11.421973 29 C 9.376096 8.636370 3.748344 10.648600 9.991156 30 C 10.406886 9.859894 4.259134 11.720165 11.229653 31 C 11.747946 11.072202 5.686526 13.045292 12.430067 32 H 2.760757 3.816045 4.307098 3.974600 4.780505 33 H 4.116627 4.454893 3.600474 5.440115 5.705878 34 H 2.947708 4.203574 4.619980 4.235618 5.206036 35 H 4.577531 3.790583 4.033221 5.596538 4.954533 36 H 3.410575 2.925399 5.315528 4.185857 3.783054 37 H 4.577647 4.560709 4.306415 5.530260 5.511775 38 H 3.955551 2.861755 4.878236 5.004386 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627489 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337453 4.694728 7.037901 4.003432 5.209364 43 H 7.533535 8.247667 2.209210 8.877610 9.507129 44 H 5.391171 4.668305 8.064573 5.860708 5.183906 45 H 9.207933 9.454718 2.733979 10.574568 10.798432 46 H 7.297887 6.518229 2.654314 8.542058 7.872305 47 H 11.200143 11.071689 4.642962 12.561962 12.449141 48 H 9.711817 8.716051 4.613208 10.926776 10.033975 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763978 8.793900 0.000000 24 C 7.855533 2.533939 9.729628 0.000000 25 C 2.084465 7.646408 5.213777 8.081987 0.000000 26 C 8.894192 3.025435 11.029769 1.398347 9.194439 27 C 8.061225 3.762840 9.671634 1.398261 7.945251 28 C 9.963820 4.404582 12.121821 2.416876 10.058862 29 C 9.225474 4.943085 10.895400 2.416971 8.926957 30 C 10.118746 5.206622 12.066160 2.792829 9.941381 31 C 11.367583 6.610789 13.329279 4.220241 11.045717 32 H 4.770653 4.224788 4.817990 5.677296 5.910540 33 H 3.242815 3.771066 6.090847 4.616602 3.878311 34 H 2.644687 4.384648 5.191436 5.897507 4.125514 35 H 6.310060 4.835071 5.723796 4.810866 6.487525 36 H 5.977616 5.788432 4.313077 6.336931 6.423137 37 H 6.866266 4.695703 5.916856 5.335842 7.509459 38 H 3.744256 5.583474 5.056314 5.568223 3.225019 39 H 4.677017 7.180486 3.364923 7.309978 4.235185 40 H 4.579949 8.490237 2.155678 9.945878 5.813346 41 H 5.646075 9.351304 2.135780 9.736808 5.299505 42 H 1.077184 6.804306 4.890070 8.198296 3.140979 43 H 7.494799 1.076210 9.760309 2.939978 8.429567 44 H 3.124942 8.495861 5.741649 8.693326 1.076914 45 H 9.011509 2.729682 11.279785 2.155525 9.532057 46 H 7.459761 4.019049 8.763151 2.137852 7.238891 47 H 10.810609 5.065866 13.112115 3.397103 10.964022 48 H 9.577464 5.880648 11.040660 3.397268 9.060290 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801115 6.111401 8.060213 7.485270 8.364351 33 H 5.683077 4.930734 6.780137 6.161194 6.991047 34 H 6.904067 6.389440 8.132969 7.699806 8.489091 35 H 6.154057 4.566885 7.078228 5.745430 6.907996 36 H 7.641019 6.261840 8.679109 7.487965 8.616843 37 H 6.509829 5.479199 7.585257 6.717559 7.680384 38 H 6.877209 5.237851 7.731426 6.311340 7.489365 39 H 8.691704 6.901266 9.567395 7.968580 9.250513 40 H 11.114508 10.187362 12.340970 11.509873 12.527402 41 H 11.112887 9.373145 12.032943 10.440321 11.731622 42 H 9.171241 8.561716 10.321314 9.782239 10.604277 43 H 2.918827 4.306073 4.251702 5.305723 5.288015 44 H 9.808561 8.415049 10.570426 9.286644 10.334933 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389364 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861574 2.142088 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306353 3.327117 0.000000 34 H 9.856634 2.570088 1.773806 0.000000 35 H 8.143572 3.051623 4.220260 4.676697 0.000000 36 H 9.884999 2.508027 4.710708 4.521315 1.771463 37 H 8.978689 2.481898 4.887172 4.824643 1.768657 38 H 8.657670 4.021543 2.529931 3.476782 3.440753 39 H 10.394493 4.259538 4.486747 4.652167 3.443398 40 H 13.879103 4.514130 6.118355 4.702430 6.482720 41 H 12.867562 5.747755 6.554959 6.208628 5.499046 42 H 11.900030 4.686923 3.637228 2.543453 6.701526 43 H 6.622180 5.159573 4.588965 5.145639 5.893022 44 H 11.350271 6.844938 4.764527 5.173377 7.097587 45 H 4.571780 6.839140 5.868026 6.892942 6.635746 46 H 4.588671 5.532931 4.465289 5.913484 3.687844 47 H 2.665194 8.940577 7.656441 8.957677 8.102562 48 H 2.666931 8.006115 6.663891 8.250397 5.947681 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922976 4.784950 0.000000 39 H 3.028805 4.587616 2.402016 0.000000 40 H 5.014973 6.205177 5.974227 4.938198 0.000000 41 H 4.424293 6.190689 4.727869 2.497203 4.284116 42 H 6.213505 6.991144 4.555045 5.339327 4.215647 43 H 6.831299 5.669606 6.558463 8.232418 9.326650 44 H 7.099118 8.263961 3.743659 4.595577 6.582385 45 H 7.974315 6.750531 7.385447 9.197532 11.157818 46 H 5.407438 4.835950 4.356323 5.888379 9.426265 47 H 9.672770 8.510421 8.749183 10.620549 13.244717 48 H 7.710312 7.103050 6.418208 7.943924 11.844256 41 42 43 44 45 41 H 0.000000 42 H 6.129901 0.000000 43 H 10.389997 7.450772 0.000000 44 H 5.499785 4.153195 9.282449 0.000000 45 H 11.556358 9.167861 2.261214 10.224105 0.000000 46 H 8.355372 8.021396 4.768562 7.681297 4.279781 47 H 13.081448 11.122973 4.704113 11.483439 2.451531 48 H 10.377516 10.221685 6.322807 9.308726 4.942440 46 47 48 46 H 0.000000 47 H 4.941829 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891821 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3701297599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3302968144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000003533 -0.000002056 2 9 0.000000226 -0.000003807 -0.000001330 3 9 0.000000387 -0.000000418 -0.000001667 4 8 -0.000000073 0.000001423 0.000000534 5 7 -0.000000839 -0.000001728 0.000002631 6 7 0.000000307 0.000000228 -0.000001278 7 7 -0.000001219 -0.000000187 0.000004160 8 7 -0.000001596 -0.000002261 0.000004950 9 7 -0.000000186 0.000005650 0.000001917 10 6 0.000000076 -0.000000337 -0.000000279 11 6 0.000000481 -0.000000668 -0.000002141 12 6 -0.000000403 -0.000001932 0.000001265 13 6 0.000000132 -0.000000449 -0.000000686 14 6 0.000000937 0.000001068 -0.000003448 15 6 0.000000351 -0.000001039 -0.000001835 16 6 0.000000288 -0.000002065 -0.000001269 17 6 0.000000157 0.000001323 -0.000000386 18 6 0.000000328 -0.000000606 -0.000000922 19 6 0.000000182 -0.000002168 -0.000001598 20 6 0.000000306 0.000001342 -0.000000733 21 6 -0.000000847 -0.000003556 0.000003469 22 6 0.000000192 -0.000002487 -0.000001394 23 6 0.000000360 -0.000000397 -0.000001296 24 6 0.000000177 0.000000734 -0.000000389 25 6 -0.000000955 -0.000000929 0.000004863 26 6 0.000000099 0.000000121 -0.000000341 27 6 0.000000122 0.000002670 0.000000115 28 6 -0.000000039 0.000001394 0.000000133 29 6 0.000000180 0.000003954 0.000000756 30 6 0.000000026 0.000003306 0.000000810 31 6 -0.000000424 0.000004518 0.000001438 32 1 0.000000633 -0.000002018 -0.000002786 33 1 -0.000000543 -0.000001751 0.000001731 34 1 -0.000000336 -0.000003461 0.000000607 35 1 0.000000818 0.000002349 -0.000002793 36 1 0.000001014 0.000001364 -0.000003698 37 1 0.000001266 0.000000748 -0.000004819 38 1 -0.000000385 0.000001484 0.000001862 39 1 0.000000075 0.000002641 0.000000063 40 1 0.000000345 -0.000003512 -0.000001958 41 1 0.000000272 0.000002670 -0.000000584 42 1 -0.000000982 -0.000004668 0.000002825 43 1 0.000000146 -0.000003496 -0.000001360 44 1 -0.000001616 0.000000410 0.000006173 45 1 0.000000119 -0.000001375 -0.000000729 46 1 0.000000121 0.000003171 0.000000021 47 1 -0.000000086 0.000000842 0.000000338 48 1 -0.000000044 0.000005437 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000056 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= 2.68D-11 DEPred=-8.42D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.35586245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93653 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 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D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12927 -0.00000 0.00000 -0.00001 -0.00001 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13087 -0.00000 0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13723 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.214213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591618 2.605004 2 9 0 -3.552944 -0.920460 1.743594 3 9 0 -6.929923 -0.948425 -1.487234 4 8 0 -0.781895 0.294408 -1.226489 5 7 0 -2.161053 1.985836 0.795429 6 7 0 1.557123 -1.052895 0.243443 7 7 0 -1.950186 2.721887 -0.316282 8 7 0 -3.767412 3.465818 0.787332 9 7 0 8.635611 0.817404 -1.739852 10 6 0 -1.499674 -0.194223 -0.122507 11 6 0 -0.867840 -1.558422 0.270554 12 6 0 -1.360722 0.809225 1.041898 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773110 -2.485090 -0.938205 15 6 0 0.485779 -1.379691 0.890914 16 6 0 -3.928624 -0.755500 0.453833 17 6 0 -3.409840 -0.237388 -1.795166 18 6 0 2.648442 -0.944551 1.073026 19 6 0 -5.262025 -0.945827 0.152878 20 6 0 -4.739058 -0.419187 -2.150578 21 6 0 -3.254293 2.433115 1.428325 22 6 0 2.387834 -1.199250 2.391997 23 6 0 -5.642916 -0.770319 -1.165501 24 6 0 3.942549 -0.573192 0.491532 25 6 0 -2.938420 3.596718 -0.272041 26 6 0 5.117092 -0.566016 1.250329 27 6 0 4.007927 -0.215477 -0.858616 28 6 0 6.324077 -0.208070 0.682059 29 6 0 5.210728 0.143277 -1.437235 30 6 0 6.377866 0.149756 -0.668846 31 6 0 7.623595 0.518323 -1.260305 32 1 0 -1.528122 -1.995593 1.020882 33 1 0 -0.314389 1.100776 1.115774 34 1 0 -1.681952 0.381179 1.986600 35 1 0 -0.089570 -2.061810 -1.669580 36 1 0 -1.750884 -2.614200 -1.399428 37 1 0 -0.400405 -3.461569 -0.634108 38 1 0 -1.004127 1.236119 -1.314558 39 1 0 -2.679873 0.031760 -2.543815 40 1 0 -5.973355 -1.216769 0.917391 41 1 0 -5.075835 -0.292629 -3.168446 42 1 0 -3.625309 1.984709 2.334750 43 1 0 3.061755 -1.176704 3.230776 44 1 0 -3.056490 4.353974 -1.028590 45 1 0 5.093238 -0.849749 2.293120 46 1 0 3.098790 -0.222815 -1.441268 47 1 0 7.227964 -0.206457 1.273749 48 1 0 5.254339 0.419906 -2.480739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532008 4.239813 6.277808 0.000000 5 N 4.945825 3.359007 6.046698 2.975090 0.000000 6 N 2.557870 5.327361 8.662339 3.073587 4.833571 7 N 5.861032 4.480917 6.296039 2.843596 1.349866 8 N 7.011089 4.494427 5.887331 4.798607 2.184217 9 N 9.332587 12.795133 15.667412 9.445977 11.151719 10 C 3.792997 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341196 2.383591 3.809154 12 C 3.549698 2.879240 6.364106 2.397011 1.444192 13 C 4.968303 2.362242 4.123332 2.410545 2.824995 14 C 3.953190 4.167444 6.369389 2.794422 4.992098 15 C 1.745063 4.153220 7.799629 2.982113 4.282710 16 C 5.203668 1.353452 3.579491 3.718561 3.279622 17 C 6.194920 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914636 4.311612 5.638747 19 C 6.511300 2.334948 2.339200 4.848959 4.315500 20 C 7.345609 4.101550 2.349470 4.125809 4.594475 21 C 5.787861 3.381576 5.783213 4.211278 1.340071 22 C 1.711849 5.982557 10.096135 5.037027 5.778077 23 C 7.454662 3.585159 1.338515 4.976634 4.854380 24 C 3.973770 7.607277 11.057439 5.101441 6.625325 25 C 6.977959 4.984508 6.169855 4.057933 2.082963 26 C 4.699758 8.691287 12.360059 6.455463 7.725948 27 C 4.959937 8.027158 10.980389 4.830912 6.755587 28 C 6.070184 9.959412 13.450743 7.374950 8.764902 29 C 6.275320 9.383557 12.189738 5.998231 7.919783 30 C 6.752023 10.275515 13.378079 7.182901 8.855982 31 C 8.175698 11.662269 14.629003 8.408540 10.105393 32 H 2.792024 2.403773 6.047037 3.294182 4.037722 33 H 3.250921 3.868822 7.398659 2.520910 2.072708 34 H 3.180742 2.292144 6.432462 3.337900 2.055079 35 H 4.378749 4.994736 6.932770 2.495477 5.172112 36 H 4.823060 3.999345 5.441044 3.070643 5.113312 37 H 3.908737 4.695657 7.048285 3.821493 5.900650 38 H 5.136577 4.527647 6.317998 0.971577 2.520436 39 H 6.388163 4.477818 4.487767 2.325221 3.903606 40 H 6.927745 2.574646 2.601779 5.816454 4.980482 41 H 8.293887 5.180879 2.587313 4.749076 5.422145 42 H 5.646011 2.965587 5.842201 4.860509 2.124513 43 H 2.444681 6.784660 11.051939 6.066715 6.573454 44 H 7.932857 5.979225 6.582498 4.657577 3.120407 45 H 4.431690 8.663916 12.603857 6.943626 7.931479 46 H 4.881839 7.407808 10.055034 3.920888 6.127553 47 H 6.771005 10.814736 14.443659 8.405944 9.653423 48 H 7.094600 9.859503 12.301041 6.166442 8.256721 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004660 2.252489 0.000000 9 N 7.585280 10.849548 12.931965 0.000000 10 C 3.196130 2.957060 4.400720 10.313253 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552301 2.418760 3.593668 10.376168 1.543391 13 C 4.629816 3.287483 4.147086 11.734623 1.526369 14 C 2.979507 5.374468 6.881615 10.003656 2.537978 15 C 1.293751 4.920791 6.448203 8.841262 2.524754 16 C 5.497829 4.074250 4.237539 12.850925 2.558710 17 C 5.430626 3.615937 4.528895 12.091671 2.539367 18 C 1.375108 6.043205 7.790774 6.845653 4.381684 19 C 6.820590 4.963921 4.700958 14.136325 3.846561 20 C 6.765709 4.583535 4.966757 13.437991 3.828483 21 C 6.058543 2.197211 1.319333 12.410386 3.519470 22 C 2.308199 6.444262 7.888274 7.757176 4.737672 23 C 7.342039 5.152953 5.027517 14.378006 4.311168 24 C 2.445796 6.799591 8.708880 5.379374 5.489850 25 C 6.488030 1.320565 1.351530 11.993216 4.057533 26 C 3.731521 7.950534 9.767521 4.820270 6.767903 27 C 2.814648 6.664934 8.758823 4.822746 5.556616 28 C 4.861066 8.834295 10.739958 3.501491 7.865024 29 C 4.195752 7.693143 9.828274 3.503691 6.846306 30 C 5.051554 8.723337 10.772343 2.586546 7.903951 31 C 6.444538 9.869354 11.943014 1.159134 9.221515 32 H 3.318407 4.921459 5.907281 10.901196 2.133795 33 H 2.983592 2.711939 4.198174 9.398798 2.148316 34 H 3.948009 3.294560 3.911826 10.978563 2.193774 35 H 2.718302 5.308207 7.079379 9.188231 2.805300 36 H 4.009938 5.448555 6.768672 10.943997 2.747712 37 H 3.225480 6.382630 7.832363 10.058920 3.485065 38 H 3.771864 2.024621 4.126165 9.658196 1.926766 39 H 5.186273 3.568071 4.906326 11.371181 2.703085 40 H 7.562351 5.763753 5.177810 14.987350 4.705402 41 H 7.497675 5.195366 5.611245 13.830285 4.698548 42 H 6.360676 3.221403 2.146714 12.972861 3.912055 43 H 3.347148 7.273252 8.611676 7.729908 5.745992 44 H 7.220647 2.096426 2.142850 12.235949 4.891908 45 H 4.092255 8.317174 9.970087 5.620736 7.052054 46 H 2.429820 5.952229 8.106627 5.641595 4.783913 47 H 5.825497 9.764314 11.602607 3.480166 8.838628 48 H 4.822833 7.866967 10.067267 3.484239 7.180188 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858305 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376082 5.854065 4.257385 2.213509 19 C 4.438241 4.369294 2.442852 4.869307 5.811212 20 C 4.705961 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995454 5.367908 22 C 3.902427 4.461884 6.132114 4.768145 2.429738 23 C 5.048239 5.069985 2.784825 5.167892 6.493156 24 C 4.915216 5.508054 6.981462 5.285541 3.572003 25 C 5.581862 3.462035 4.001980 6.490048 6.151605 26 C 6.145261 6.625467 8.270997 6.570161 4.715963 27 C 5.181855 5.786567 6.988440 5.292995 4.101436 28 C 7.329151 7.760188 9.367131 7.627591 5.958359 29 C 6.539213 7.055036 8.251934 6.554667 5.483142 30 C 7.503372 7.952816 9.363889 7.625708 6.284007 31 C 8.874731 9.279155 10.659611 8.923502 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844650 1.088702 3.443175 4.157846 2.616017 34 H 2.714709 1.085759 2.893526 4.194756 3.000042 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687310 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747319 3.731807 39 H 3.705782 3.898968 2.123131 3.542353 4.879642 40 H 5.157655 5.039497 3.415598 5.665193 6.461242 41 H 5.579980 5.722162 3.413908 5.319238 6.970771 42 H 4.941489 2.860346 3.750652 6.231081 5.504988 43 H 4.934606 5.319155 7.125327 5.813646 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007645 45 H 6.334622 6.780218 8.538493 6.894190 4.845173 46 H 4.521983 5.207540 6.144323 4.512491 3.688531 47 H 8.268993 8.651641 10.348435 8.608257 6.854203 48 H 6.997461 7.504637 8.500746 6.866480 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401709 4.188876 6.810076 4.132191 4.811309 22 C 6.622012 7.215992 1.368383 7.974850 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707099 1.466545 9.218336 9.076054 25 C 4.522079 4.152410 7.324299 5.120000 4.785257 26 C 9.082692 9.060442 2.503789 10.443885 10.427436 27 C 8.062443 7.476688 2.472041 9.353531 8.844230 28 C 10.269842 10.044234 3.769026 11.621621 11.421968 29 C 9.376123 8.636388 3.748345 10.648622 9.991169 30 C 10.406903 9.859901 4.259135 11.720179 11.229658 31 C 11.747964 11.072211 5.686526 13.045306 12.430072 32 H 2.760757 3.816055 4.307098 3.974603 4.780514 33 H 4.116627 4.454892 3.600494 5.440115 5.705877 34 H 2.947702 4.203567 4.620010 4.235611 5.206027 35 H 4.577517 3.790577 4.033220 5.596522 4.954524 36 H 3.410556 2.925402 5.315526 4.185838 3.783053 37 H 4.577635 4.560712 4.306408 5.530249 5.511776 38 H 3.955557 2.861758 4.878231 5.004393 4.169972 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858597 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079579 42 H 3.337453 4.694715 7.037930 4.003429 5.209349 43 H 7.533540 8.247664 2.209210 8.877617 9.507128 44 H 5.391190 4.668308 8.064578 5.860729 5.183913 45 H 9.207923 9.454703 2.733980 10.574561 10.798420 46 H 7.297925 6.518260 2.654315 8.542089 7.872328 47 H 11.200141 11.071678 4.642962 12.561960 12.449131 48 H 9.711853 8.716079 4.613208 10.926805 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763973 8.793903 0.000000 24 C 7.855571 2.533940 9.729633 0.000000 25 C 2.084465 7.646397 5.213787 8.082012 0.000000 26 C 8.894187 3.025432 11.029766 1.398347 9.194413 27 C 8.061326 3.762843 9.671649 1.398261 7.945353 28 C 9.963832 4.404581 12.121820 2.416876 10.058856 29 C 9.225582 4.943088 10.895415 2.416971 8.927068 30 C 10.118811 5.206623 12.066167 2.792830 9.941437 31 C 11.367656 6.610791 13.329287 4.220242 11.045784 32 H 4.770653 4.224788 4.817997 5.677295 5.910543 33 H 3.242815 3.771058 6.090846 4.616640 3.878311 34 H 2.644686 4.384662 5.191428 5.897547 4.125513 35 H 6.310058 4.835075 5.723783 4.810860 6.487526 36 H 5.977609 5.788434 4.313065 6.336925 6.423141 37 H 6.866265 4.695708 5.916851 5.335826 7.509462 38 H 3.744256 5.583455 5.056319 5.568229 3.225020 39 H 4.677004 7.180480 3.364922 7.309978 4.235177 40 H 4.579957 8.490244 2.155679 9.945888 5.813367 41 H 5.646061 9.351302 2.135780 9.736806 5.299502 42 H 1.077185 6.804319 4.890059 8.198340 3.140979 43 H 7.494804 1.076210 9.760313 2.939980 8.429555 44 H 3.124942 8.495846 5.741665 8.693347 1.076915 45 H 9.011456 2.729677 11.279777 2.155525 9.531980 46 H 7.459906 4.019055 8.763175 2.137852 7.239049 47 H 10.810594 5.065863 13.112110 3.397103 10.963985 48 H 9.577610 5.880652 11.040681 3.397269 9.060451 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111396 8.060215 7.485265 8.364349 33 H 5.683071 4.930837 6.780149 6.161296 6.991107 34 H 6.904077 6.389521 8.132991 7.699888 8.489147 35 H 6.154072 4.566847 7.078236 5.745394 6.907982 36 H 7.641032 6.261809 8.679115 7.487933 8.616830 37 H 6.509847 5.479134 7.585263 6.717495 7.680354 38 H 6.877184 5.237910 7.731413 6.311400 7.489389 39 H 8.691693 6.901282 9.567388 7.968597 9.250517 40 H 11.114510 10.187383 12.340976 11.509895 12.527417 41 H 11.112879 9.373153 12.032935 10.440329 11.731622 42 H 9.171245 8.561816 10.321335 9.782345 10.604345 43 H 2.918822 4.306080 4.251700 5.305729 5.288018 44 H 9.808528 8.415151 10.570413 9.286757 10.334986 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306419 3.327108 0.000000 34 H 9.856693 2.570082 1.773806 0.000000 35 H 8.143556 3.051623 4.220271 4.676701 0.000000 36 H 9.884984 2.508026 4.710711 4.521309 1.771463 37 H 8.978655 2.481899 4.887174 4.824643 1.768657 38 H 8.657700 4.021543 2.529934 3.476782 3.440754 39 H 10.394498 4.259549 4.486747 4.652161 3.443398 40 H 13.879119 4.514130 6.118354 4.702423 6.482703 41 H 12.867562 5.747766 6.554958 6.208620 5.499039 42 H 11.900107 4.686922 3.637228 2.543453 6.701524 43 H 6.622183 5.159572 4.588954 5.145652 5.893026 44 H 11.350336 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839149 5.867975 6.892920 6.635781 46 H 4.588670 5.532923 4.465439 5.913593 3.687773 47 H 2.665194 8.940581 7.656429 8.957682 8.102581 48 H 2.666931 8.006107 6.664024 8.250500 5.947626 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402015 0.000000 40 H 5.014950 6.205162 5.974234 4.938198 0.000000 41 H 4.424298 6.190694 4.727872 2.497203 4.284116 42 H 6.213494 6.991141 4.555044 5.339312 4.215648 43 H 6.831301 5.669611 6.558443 8.232411 9.326659 44 H 7.099125 8.263965 3.743661 4.595572 6.582410 45 H 7.974347 6.750584 7.385394 9.197514 11.157814 46 H 5.407384 4.835846 4.356429 5.888409 9.426295 47 H 9.672786 8.510445 8.749153 10.620535 13.244717 48 H 7.710264 7.102959 6.418300 7.943951 11.844285 41 42 43 44 45 41 H 0.000000 42 H 6.129882 0.000000 43 H 10.389995 7.450787 0.000000 44 H 5.499787 4.153195 9.282432 0.000000 45 H 11.556346 9.167821 2.261199 10.224019 0.000000 46 H 8.355388 8.021532 4.768571 7.681457 4.279781 47 H 13.081436 11.122970 4.704108 11.483392 2.451529 48 H 10.377530 10.221824 6.322815 9.308894 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687488134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289158841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003294 -0.000002103 2 9 0.000000099 -0.000003797 -0.000001452 3 9 0.000000400 -0.000000418 -0.000001651 4 8 -0.000000166 0.000001646 0.000000538 5 7 -0.000000748 -0.000002028 0.000002805 6 7 0.000000354 0.000000223 -0.000001215 7 7 -0.000000924 -0.000000443 0.000003821 8 7 -0.000001330 -0.000002667 0.000004768 9 7 -0.000000229 0.000005660 0.000001826 10 6 -0.000000014 -0.000000405 -0.000000148 11 6 0.000000540 -0.000000749 -0.000002092 12 6 -0.000000451 -0.000001960 0.000001196 13 6 0.000000124 -0.000000325 -0.000000597 14 6 0.000000921 0.000001003 -0.000003466 15 6 0.000000465 -0.000001234 -0.000001710 16 6 0.000000176 -0.000002103 -0.000001104 17 6 0.000000206 0.000001312 -0.000000373 18 6 0.000000136 -0.000000479 -0.000001057 19 6 0.000000424 -0.000002137 -0.000001437 20 6 0.000000225 0.000001334 -0.000000787 21 6 -0.000001035 -0.000003112 0.000003510 22 6 0.000000315 -0.000002674 -0.000001441 23 6 0.000000285 -0.000000401 -0.000001402 24 6 0.000000110 0.000000750 -0.000000411 25 6 -0.000001457 -0.000000507 0.000005241 26 6 0.000000104 0.000000062 -0.000000297 27 6 0.000000086 0.000002736 0.000000054 28 6 0.000000029 0.000001316 0.000000347 29 6 -0.000000106 0.000003955 0.000000692 30 6 -0.000000070 0.000003290 0.000000710 31 6 -0.000000049 0.000004616 0.000001502 32 1 0.000000639 -0.000002033 -0.000002820 33 1 -0.000000538 -0.000001672 0.000001676 34 1 -0.000000257 -0.000003479 0.000000558 35 1 0.000000836 0.000002357 -0.000002802 36 1 0.000001020 0.000001348 -0.000003692 37 1 0.000001273 0.000000775 -0.000004823 38 1 -0.000000384 0.000001476 0.000001852 39 1 0.000000141 0.000002661 -0.000000005 40 1 0.000000335 -0.000003499 -0.000001989 41 1 0.000000274 0.000002666 -0.000000607 42 1 -0.000000902 -0.000004653 0.000002717 43 1 0.000000216 -0.000003501 -0.000001298 44 1 -0.000001550 0.000000320 0.000006172 45 1 0.000000109 -0.000001440 -0.000000713 46 1 0.000000160 0.000003203 0.000000065 47 1 -0.000000039 0.000000824 0.000000335 48 1 -0.000000028 0.000005477 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001975 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 0.000000047 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= -3.14D-11 DEPred=-3.21D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.28914576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Quartic linear search produced a step of -0.20028. Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93653 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 -0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 -0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 -0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 -0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 -0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 -0.00000 0.00000 -0.00000 2.17793 A39 2.07512 0.00000 -0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 -0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 -0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 -0.00000 0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 -0.00000 0.00000 2.21518 A57 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 -0.00000 0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 -0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 -0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 -0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A66 2.00546 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 -0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 0.00000 2.07623 A72 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 -0.00000 0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 -0.00000 0.00000 -0.00000 2.09034 A78 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 0.00000 2.10125 A80 2.08999 -0.00000 -0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 -0.00000 0.00000 -0.00000 3.13504 D5 -2.87138 0.00000 -0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 -0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 -0.00000 -0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 -0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 -0.00000 -0.00000 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-3.13761 D102 0.01255 0.00000 0.00000 -0.00000 0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 -0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 -0.00000 0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 -0.00000 0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 -0.00000 0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.046863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591628 2.605001 2 9 0 -3.552941 -0.920449 1.743599 3 9 0 -6.929928 -0.948420 -1.487221 4 8 0 -0.781897 0.294400 -1.226498 5 7 0 -2.161044 1.985836 0.795420 6 7 0 1.557121 -1.052898 0.243443 7 7 0 -1.950184 2.721881 -0.316296 8 7 0 -3.767399 3.465822 0.787327 9 7 0 8.635605 0.817427 -1.739842 10 6 0 -1.499674 -0.194226 -0.122512 11 6 0 -0.867841 -1.558426 0.270552 12 6 0 -1.360714 0.809224 1.041890 13 6 0 -2.968095 -0.399482 -0.485018 14 6 0 -0.773113 -2.485096 -0.938207 15 6 0 0.485777 -1.379697 0.890912 16 6 0 -3.928624 -0.755494 0.453838 17 6 0 -3.409843 -0.237394 -1.795166 18 6 0 2.648440 -0.944556 1.073026 19 6 0 -5.262026 -0.945818 0.152887 20 6 0 -4.739063 -0.419192 -2.150573 21 6 0 -3.254278 2.433121 1.428322 22 6 0 2.387833 -1.199262 2.391996 23 6 0 -5.642920 -0.770316 -1.165492 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938415 3.596714 -0.272053 26 6 0 5.117091 -0.566029 1.250329 27 6 0 4.007923 -0.215461 -0.858609 28 6 0 6.324076 -0.208078 0.682062 29 6 0 5.210723 0.143299 -1.437226 30 6 0 6.377862 0.149767 -0.668839 31 6 0 7.623591 0.518340 -1.260295 32 1 0 -1.528125 -1.995595 1.020879 33 1 0 -0.314380 1.100774 1.115758 34 1 0 -1.681939 0.381183 1.986595 35 1 0 -0.089572 -2.061818 -1.669582 36 1 0 -1.750886 -2.614205 -1.399429 37 1 0 -0.400409 -3.461575 -0.634107 38 1 0 -1.004129 1.236110 -1.314569 39 1 0 -2.679878 0.031748 -2.543818 40 1 0 -5.973355 -1.216754 0.917403 41 1 0 -5.075842 -0.292638 -3.168441 42 1 0 -3.625288 1.984721 2.334752 43 1 0 3.061754 -1.176719 3.230775 44 1 0 -3.056489 4.353967 -1.028606 45 1 0 5.093238 -0.849777 2.293116 46 1 0 3.098785 -0.222790 -1.441260 47 1 0 7.227963 -0.206474 1.273750 48 1 0 5.254332 0.419942 -2.480727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945828 3.359004 6.046699 2.975089 0.000000 6 N 2.557870 5.327358 8.662339 3.073588 4.833564 7 N 5.861038 4.480911 6.296033 2.843593 1.349866 8 N 7.011090 4.494421 5.887333 4.798607 2.184217 9 N 9.332587 12.795125 15.667414 9.445975 11.151698 10 C 3.792999 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549701 2.879240 6.364107 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953188 4.167451 6.369393 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279620 17 C 6.194920 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237577 9.914636 4.311616 5.638741 19 C 6.511297 2.334947 2.339200 4.848958 4.315499 20 C 7.345607 4.101551 2.349470 4.125808 4.594477 21 C 5.787861 3.381572 5.783219 4.211278 1.340071 22 C 1.711849 5.982554 10.096134 5.037034 5.778078 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607272 11.057440 5.101443 6.625315 25 C 6.977964 4.984501 6.169850 4.057932 2.082963 26 C 4.699758 8.691282 12.360060 6.455469 7.725944 27 C 4.959936 8.027151 10.980390 4.830908 6.755566 28 C 6.070184 9.959407 13.450744 7.374953 8.764894 29 C 6.275319 9.383550 12.189740 5.998227 7.919760 30 C 6.752023 10.275508 13.378081 7.182900 8.855965 31 C 8.175698 11.662262 14.629005 8.408539 10.105374 32 H 2.792023 2.403777 6.047034 3.294182 4.037723 33 H 3.250930 3.868824 7.398660 2.520907 2.072708 34 H 3.180739 2.292147 6.432466 3.337899 2.055079 35 H 4.378748 4.994742 6.932776 2.495476 5.172111 36 H 4.823058 3.999355 5.441050 3.070640 5.113313 37 H 3.908733 4.695665 7.048288 3.821493 5.900650 38 H 5.136584 4.527645 6.317996 0.971577 2.520435 39 H 6.388163 4.477818 4.487767 2.325220 3.903609 40 H 6.927741 2.574646 2.601779 5.816453 4.980480 41 H 8.293886 5.180879 2.587313 4.749075 5.422148 42 H 5.646008 2.965587 5.842212 4.860510 2.124513 43 H 2.444682 6.784656 11.051937 6.066723 6.573456 44 H 7.932863 5.979217 6.582489 4.657576 3.120407 45 H 4.431690 8.663913 12.603857 6.943633 7.931482 46 H 4.881839 7.407800 10.055035 3.920880 6.127525 47 H 6.771005 10.814731 14.443661 8.405949 9.653418 48 H 7.094600 9.859495 12.301044 6.166435 8.256692 6 7 8 9 10 6 N 0.000000 7 N 5.182996 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585280 10.849532 12.931941 0.000000 10 C 3.196128 2.957058 4.400720 10.313248 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553947 12 C 3.552292 2.418760 3.593668 10.376151 1.543390 13 C 4.629815 3.287478 4.147086 11.734620 1.526369 14 C 2.979510 5.374465 6.881616 10.003662 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497828 4.074244 4.237537 12.850921 2.558710 17 C 5.430627 3.615933 4.528899 12.091673 2.539367 18 C 1.375108 6.043204 7.790767 6.845653 4.381684 19 C 6.820589 4.963914 4.700956 14.136323 3.846561 20 C 6.765710 4.583531 4.966761 13.437994 3.828483 21 C 6.058534 2.197211 1.319333 12.410361 3.519471 22 C 2.308199 6.444268 7.888273 7.757176 4.737674 23 C 7.342039 5.152947 5.027518 14.378007 4.311168 24 C 2.445796 6.799586 8.708869 5.379374 5.489848 25 C 6.488026 1.320565 1.351530 11.993198 4.057532 26 C 3.731521 7.950537 9.767516 4.820271 6.767903 27 C 2.814649 6.664916 8.758800 4.822746 5.556610 28 C 4.861066 8.834294 10.739949 3.501492 7.865023 29 C 4.195753 7.693123 9.828249 3.503690 6.846300 30 C 5.051554 8.723325 10.772325 2.586546 7.903947 31 C 6.444538 9.869341 11.942992 1.159134 9.221511 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983581 2.711940 4.198173 9.398775 2.148315 34 H 3.947997 3.294560 3.911826 10.978541 2.193775 35 H 2.718305 5.308204 7.079380 9.188237 2.805301 36 H 4.009940 5.448551 6.768675 10.944002 2.747712 37 H 3.225484 6.382627 7.832364 10.058930 3.485065 38 H 3.771865 2.024618 4.126165 9.658190 1.926766 39 H 5.186274 3.568070 4.906332 11.371184 2.703085 40 H 7.562350 5.763746 5.177806 14.987347 4.705402 41 H 7.497676 5.195363 5.611252 13.830290 4.698548 42 H 6.360666 3.221403 2.146714 12.972833 3.912058 43 H 3.347148 7.273260 8.611676 7.729907 5.745994 44 H 7.220644 2.096426 2.142850 12.235933 4.891906 45 H 4.092254 8.317185 9.970090 5.620737 7.052056 46 H 2.429821 5.952202 8.106599 5.641594 4.783903 47 H 5.825497 9.764317 11.602602 3.480167 8.838628 48 H 4.822834 7.866939 10.067234 3.484238 7.180180 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858311 4.479687 17 C 3.531868 3.652838 1.392085 3.569158 4.867826 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792491 2.524273 3.430220 5.995457 5.367905 22 C 3.902427 4.461884 6.132114 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915216 5.508043 6.981461 5.285544 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145261 6.625461 8.270998 6.570161 4.715963 27 C 5.181856 5.786548 6.988437 5.293003 4.101436 28 C 7.329151 7.760179 9.367131 7.627592 5.958359 29 C 6.539214 7.055016 8.251931 6.554675 5.483143 30 C 7.503372 7.952801 9.363887 7.625713 6.284007 31 C 8.874732 9.279138 10.659609 8.923508 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714709 1.085759 2.893528 4.194757 3.000035 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747318 3.731811 39 H 3.705780 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039498 3.415598 5.665201 6.461241 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750657 6.231086 5.504983 43 H 4.934606 5.319155 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334621 6.780218 8.538495 6.894186 4.845172 46 H 4.521985 5.207515 6.144318 4.512503 3.688532 47 H 8.268992 8.651635 10.348436 8.608257 6.854203 48 H 6.997463 7.504612 8.500742 6.866492 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740133 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188882 6.810067 4.132193 4.811316 22 C 6.622010 7.215993 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707100 1.466545 9.218334 9.076056 25 C 4.522073 4.152409 7.324297 5.119994 4.785255 26 C 9.082690 9.060444 2.503789 10.443883 10.427438 27 C 8.062439 7.476689 2.472041 9.353529 8.844232 28 C 10.269839 10.044237 3.769026 11.621620 11.421971 29 C 9.376119 8.636389 3.748345 10.648620 9.991171 30 C 10.406899 9.859903 4.259135 11.720177 11.229661 31 C 11.747960 11.072213 5.686526 13.045304 12.430075 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116628 4.454892 3.600487 5.440115 5.705877 34 H 2.947706 4.203570 4.619997 4.235615 5.206031 35 H 4.577523 3.790580 4.033221 5.596529 4.954528 36 H 3.410564 2.925402 5.315527 4.185846 3.783055 37 H 4.577641 4.560712 4.306410 5.530254 5.511777 38 H 3.955555 2.861756 4.878235 5.004390 4.169971 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337458 4.694724 7.037917 4.003436 5.209360 43 H 7.533538 8.247665 2.209210 8.877613 9.507129 44 H 5.391182 4.668305 8.064578 5.860719 5.183908 45 H 9.207922 9.454706 2.733980 10.574560 10.798423 46 H 7.297920 6.518259 2.654315 8.542086 7.872328 47 H 11.200139 11.071682 4.642962 12.561958 12.449135 48 H 9.711848 8.716079 4.613208 10.926803 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763979 8.793901 0.000000 24 C 7.855557 2.533940 9.729633 0.000000 25 C 2.084465 7.646402 5.213782 8.082006 0.000000 26 C 8.894178 3.025432 11.029767 1.398348 9.194415 27 C 8.061303 3.762843 9.671649 1.398261 7.945334 28 C 9.963819 4.404580 12.121821 2.416876 10.058853 29 C 9.225556 4.943088 10.895416 2.416971 8.927046 30 C 10.118790 5.206623 12.066168 2.792830 9.941424 31 C 11.367633 6.610790 13.329288 4.220242 11.045767 32 H 4.770654 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771061 6.090846 4.616627 3.878311 34 H 2.644687 4.384655 5.191432 5.897532 4.125514 35 H 6.310060 4.835075 5.723789 4.810863 6.487525 36 H 5.977614 5.788433 4.313071 6.336927 6.423139 37 H 6.866267 4.695706 5.916854 5.335830 7.509461 38 H 3.744256 5.583463 5.056317 5.568230 3.225019 39 H 4.677010 7.180483 3.364922 7.309981 4.235179 40 H 4.579957 8.490241 2.155678 9.945885 5.813359 41 H 5.646069 9.351303 2.135780 9.736810 5.299501 42 H 1.077184 6.804311 4.890069 8.198323 3.140979 43 H 7.494801 1.076210 9.760311 2.939979 8.429561 44 H 3.124942 8.495852 5.741657 8.693344 1.076915 45 H 9.011455 2.729677 11.279777 2.155525 9.531990 46 H 7.459877 4.019055 8.763174 2.137852 7.239022 47 H 10.810585 5.065863 13.112111 3.397103 10.963986 48 H 9.577578 5.880651 11.040682 3.397269 9.060421 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683065 4.930812 6.780139 6.161270 6.991088 34 H 6.904065 6.389499 8.132977 7.699866 8.489127 35 H 6.154072 4.566856 7.078238 5.745403 6.907987 36 H 7.641031 6.261816 8.679116 7.487941 8.616835 37 H 6.509846 5.479147 7.585265 6.717508 7.680362 38 H 6.877190 5.237903 7.731417 6.311392 7.489386 39 H 8.691698 6.901284 9.567392 7.968599 9.250520 40 H 11.114508 10.187380 12.340973 11.509892 12.527414 41 H 11.112882 9.373156 12.032940 10.440333 11.731627 42 H 9.171232 8.561791 10.321318 9.782318 10.604321 43 H 2.918822 4.306079 4.251699 5.305728 5.288017 44 H 9.808533 8.415134 10.570413 9.286737 10.334975 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306398 3.327112 0.000000 34 H 9.856673 2.570085 1.773806 0.000000 35 H 8.143562 3.051623 4.220266 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521312 1.771463 37 H 8.978664 2.481899 4.887173 4.824644 1.768657 38 H 8.657696 4.021543 2.529932 3.476781 3.440753 39 H 10.394502 4.259545 4.486746 4.652163 3.443398 40 H 13.879116 4.514130 6.118355 4.702427 6.482710 41 H 12.867568 5.747762 6.554958 6.208623 5.499042 42 H 11.900081 4.686926 3.637227 2.543453 6.701527 43 H 6.622182 5.159572 4.588960 5.145645 5.893025 44 H 11.350323 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839147 5.867978 6.892913 6.635777 46 H 4.588670 5.532925 4.465407 5.913569 3.687787 47 H 2.665194 8.940580 7.656423 8.957670 8.102581 48 H 2.666931 8.006109 6.663992 8.250474 5.947638 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028815 4.587622 2.402015 0.000000 40 H 5.014960 6.205169 5.974232 4.938198 0.000000 41 H 4.424298 6.190693 4.727870 2.497203 4.284116 42 H 6.213503 6.991145 4.555045 5.339321 4.215654 43 H 6.831300 5.669608 6.558452 8.232414 9.326654 44 H 7.099122 8.263963 3.743659 4.595572 6.582400 45 H 7.974343 6.750577 7.385405 9.197519 11.157811 46 H 5.407395 4.835864 4.356414 5.888409 9.426292 47 H 9.672786 8.510445 8.749160 10.620541 13.244714 48 H 7.710275 7.102977 6.418286 7.943952 11.844282 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389997 7.450778 0.000000 44 H 5.499783 4.153195 9.282441 0.000000 45 H 11.556349 9.167814 2.261200 10.224033 0.000000 46 H 8.355391 8.021504 4.768570 7.681431 4.279781 47 H 13.081441 11.122955 4.704107 11.483398 2.451529 48 H 10.377534 10.221792 6.322814 9.308865 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690645470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292316156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2800 2465. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 767. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000396 -0.000003548 -0.000002091 2 9 0.000000202 -0.000003797 -0.000001405 3 9 0.000000420 -0.000000414 -0.000001655 4 8 -0.000000054 0.000001438 0.000000509 5 7 -0.000000865 -0.000001952 0.000002882 6 7 0.000000320 0.000000185 -0.000001271 7 7 -0.000000986 -0.000000251 0.000003844 8 7 -0.000001371 -0.000002643 0.000004798 9 7 -0.000000191 0.000005647 0.000001887 10 6 0.000000057 -0.000000360 -0.000000247 11 6 0.000000524 -0.000000709 -0.000002111 12 6 -0.000000401 -0.000002012 0.000001198 13 6 0.000000152 -0.000000391 -0.000000589 14 6 0.000000942 0.000001065 -0.000003446 15 6 0.000000390 -0.000001043 -0.000001769 16 6 0.000000189 -0.000002080 -0.000001156 17 6 0.000000158 0.000001315 -0.000000430 18 6 0.000000240 -0.000000639 -0.000001034 19 6 0.000000298 -0.000002156 -0.000001562 20 6 0.000000240 0.000001337 -0.000000753 21 6 -0.000001069 -0.000003152 0.000003451 22 6 0.000000205 -0.000002431 -0.000001352 23 6 0.000000318 -0.000000412 -0.000001309 24 6 0.000000139 0.000000751 -0.000000410 25 6 -0.000001315 -0.000000610 0.000005192 26 6 0.000000154 0.000000089 -0.000000311 27 6 0.000000124 0.000002729 0.000000076 28 6 -0.000000004 0.000001394 0.000000150 29 6 0.000000124 0.000003950 0.000000761 30 6 0.000000011 0.000003304 0.000000773 31 6 -0.000000368 0.000004535 0.000001481 32 1 0.000000611 -0.000002023 -0.000002794 33 1 -0.000000502 -0.000001714 0.000001712 34 1 -0.000000330 -0.000003454 0.000000607 35 1 0.000000824 0.000002351 -0.000002795 36 1 0.000001004 0.000001361 -0.000003698 37 1 0.000001268 0.000000760 -0.000004816 38 1 -0.000000414 0.000001530 0.000001843 39 1 0.000000123 0.000002668 0.000000024 40 1 0.000000350 -0.000003507 -0.000001983 41 1 0.000000280 0.000002673 -0.000000591 42 1 -0.000000921 -0.000004680 0.000002749 43 1 0.000000175 -0.000003480 -0.000001322 44 1 -0.000001556 0.000000338 0.000006180 45 1 0.000000110 -0.000001405 -0.000000716 46 1 0.000000123 0.000003169 0.000000037 47 1 -0.000000082 0.000000836 0.000000337 48 1 -0.000000040 0.000005437 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000036 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= 2.59D-11 DEPred=-7.05D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.99085903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.242871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591597 2.605004 2 9 0 -3.552948 -0.920480 1.743588 3 9 0 -6.929918 -0.948432 -1.487250 4 8 0 -0.781896 0.294425 -1.226479 5 7 0 -2.161068 1.985834 0.795444 6 7 0 1.557127 -1.052891 0.243441 7 7 0 -1.950197 2.721895 -0.316259 8 7 0 -3.767436 3.465808 0.787346 9 7 0 8.635624 0.817364 -1.739864 10 6 0 -1.499676 -0.194215 -0.122502 11 6 0 -0.867836 -1.558414 0.270554 12 6 0 -1.360733 0.809225 1.041910 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773105 -2.485076 -0.938211 15 6 0 0.485782 -1.379681 0.890913 16 6 0 -3.928625 -0.755510 0.453827 17 6 0 -3.409837 -0.237374 -1.795166 18 6 0 2.648445 -0.944542 1.073024 19 6 0 -5.262024 -0.945840 0.152867 20 6 0 -4.739053 -0.419176 -2.150583 21 6 0 -3.254315 2.433103 1.428335 22 6 0 2.387836 -1.199232 2.391996 23 6 0 -5.642912 -0.770322 -1.165512 24 6 0 3.942554 -0.573191 0.491529 25 6 0 -2.938436 3.596720 -0.272020 26 6 0 5.117092 -0.565985 1.250333 27 6 0 4.007940 -0.215515 -0.858629 28 6 0 6.324079 -0.208050 0.682061 29 6 0 5.210743 0.143228 -1.437251 30 6 0 6.377875 0.149736 -0.668854 31 6 0 7.623606 0.518292 -1.260315 32 1 0 -1.528116 -1.995591 1.020879 33 1 0 -0.314402 1.100781 1.115792 34 1 0 -1.681966 0.381173 1.986608 35 1 0 -0.089567 -2.061790 -1.669585 36 1 0 -1.750878 -2.614189 -1.399432 37 1 0 -0.400394 -3.461555 -0.634118 38 1 0 -1.004129 1.236136 -1.314541 39 1 0 -2.679870 0.031785 -2.543811 40 1 0 -5.973354 -1.216793 0.917376 41 1 0 -5.075828 -0.292610 -3.168451 42 1 0 -3.625336 1.984689 2.334754 43 1 0 3.061757 -1.176683 3.230776 44 1 0 -3.056505 4.353982 -1.028564 45 1 0 5.093232 -0.849685 2.293134 46 1 0 3.098807 -0.222875 -1.441288 47 1 0 7.227961 -0.206414 1.273758 48 1 0 5.254359 0.419826 -2.480763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712905 4.673652 0.000000 4 O 4.531999 4.239813 6.277808 0.000000 5 N 4.945814 3.359012 6.046696 2.975089 0.000000 6 N 2.557870 5.327367 8.662340 3.073590 4.833584 7 N 5.861018 4.480923 6.296041 2.843596 1.349866 8 N 7.011080 4.494432 5.887324 4.798604 2.184217 9 N 9.332587 12.795148 15.667416 9.445989 11.151757 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128356 6.341197 2.383591 3.809155 12 C 3.549687 2.879242 6.364104 2.397011 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824994 14 C 3.953195 4.167437 6.369385 2.794424 4.992098 15 C 1.745063 4.153223 7.799630 2.982111 4.282712 16 C 5.203668 1.353452 3.579491 3.718561 3.279623 17 C 6.194918 3.606923 3.604356 2.740856 3.635016 18 C 2.534962 6.237588 9.914638 4.311611 5.638757 19 C 6.511302 2.334947 2.339200 4.848959 4.315501 20 C 7.345609 4.101550 2.349470 4.125808 4.594470 21 C 5.787853 3.381580 5.783206 4.211275 1.340071 22 C 1.711849 5.982562 10.096138 5.037020 5.778076 23 C 7.454663 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607286 11.057442 5.101444 6.625344 25 C 6.977947 4.984515 6.169855 4.057932 2.082963 26 C 4.699758 8.691292 12.360060 6.455460 7.725952 27 C 4.959938 8.027174 10.980394 4.830929 6.755632 28 C 6.070184 9.959420 13.450744 7.374950 8.764914 29 C 6.275321 9.383575 12.189744 5.998249 7.919831 30 C 6.752024 10.275528 13.378083 7.182910 8.856014 31 C 8.175698 11.662283 14.629007 8.408551 10.105429 32 H 2.792025 2.403770 6.047042 3.294182 4.037722 33 H 3.250905 3.868824 7.398658 2.520911 2.072708 34 H 3.180736 2.292145 6.432459 3.337900 2.055078 35 H 4.378754 4.994731 6.932763 2.495478 5.172112 36 H 4.823063 3.999335 5.441040 3.070647 5.113311 37 H 3.908746 4.695651 7.048283 3.821495 5.900650 38 H 5.136563 4.527650 6.318001 0.971577 2.520435 39 H 6.388159 4.477819 4.487767 2.325220 3.903600 40 H 6.927748 2.574645 2.601779 5.816454 4.980484 41 H 8.293887 5.180879 2.587313 4.749076 5.422140 42 H 5.646007 2.965589 5.842189 4.860506 2.124513 43 H 2.444681 6.784665 11.051942 6.066708 6.573451 44 H 7.932843 5.979233 6.582500 4.657576 3.120407 45 H 4.431690 8.663916 12.603856 6.943615 7.931464 46 H 4.881841 7.407829 10.055042 3.920918 6.127615 47 H 6.771004 10.814741 14.443659 8.405940 9.653425 48 H 7.094602 9.859524 12.301049 6.166468 8.256784 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004673 2.252489 0.000000 9 N 7.585280 10.849585 12.932012 0.000000 10 C 3.196136 2.957062 4.400719 10.313266 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553948 12 C 3.552315 2.418760 3.593668 10.376199 1.543390 13 C 4.629820 3.287486 4.147082 11.734633 1.526369 14 C 2.979503 5.374469 6.881612 10.003646 2.537978 15 C 1.293751 4.920791 6.448205 8.841262 2.524754 16 C 5.497833 4.074256 4.237540 12.850936 2.558710 17 C 5.430628 3.615936 4.528885 12.091677 2.539367 18 C 1.375108 6.043210 7.790785 6.845653 4.381687 19 C 6.820593 4.963926 4.700957 14.136334 3.846561 20 C 6.765711 4.583535 4.966746 13.437995 3.828483 21 C 6.058557 2.197211 1.319333 12.410429 3.519468 22 C 2.308199 6.444255 7.888274 7.757176 4.737670 23 C 7.342041 5.152956 5.027510 14.378012 4.311168 24 C 2.445797 6.799605 8.708901 5.379374 5.489857 25 C 6.488041 1.320565 1.351530 11.993258 4.057534 26 C 3.731522 7.950531 9.767525 4.820270 6.767903 27 C 2.814647 6.664979 8.758872 4.822746 5.556633 28 C 4.861067 8.834301 10.739971 3.501491 7.865028 29 C 4.195752 7.693192 9.828329 3.503691 6.846324 30 C 5.051555 8.723366 10.772380 2.586546 7.903962 31 C 6.444538 9.869388 11.943057 1.159134 9.221528 32 H 3.318407 4.921460 5.907280 10.901195 2.133795 33 H 2.983609 2.711938 4.198174 9.398833 2.148316 34 H 3.948024 3.294560 3.911826 10.978594 2.193774 35 H 2.718299 5.308208 7.079375 9.188222 2.805300 36 H 4.009935 5.448558 6.768667 10.943988 2.747712 37 H 3.225471 6.382631 7.832361 10.058899 3.485065 38 H 3.771868 2.024621 4.126163 9.658215 1.926766 39 H 5.186274 3.568067 4.906314 11.371185 2.703085 40 H 7.562355 5.763759 5.177812 14.987360 4.705402 41 H 7.497675 5.195364 5.611232 13.830286 4.698548 42 H 6.360692 3.221403 2.146714 12.972906 3.912053 43 H 3.347148 7.273242 8.611675 7.729909 5.745989 44 H 7.220656 2.096426 2.142850 12.235991 4.891908 45 H 4.092257 8.317152 9.970071 5.620735 7.052048 46 H 2.429818 5.952294 8.106693 5.641594 4.783939 47 H 5.825498 9.764309 11.602610 3.480166 8.838628 48 H 4.822832 7.867035 10.067339 3.484239 7.180212 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888266 3.061549 0.000000 15 C 1.499691 2.867705 3.844899 2.480400 0.000000 16 C 3.169648 3.064034 1.389536 3.858299 4.479690 17 C 3.531871 3.652834 1.392085 3.569159 4.867826 18 C 3.658556 4.376092 5.854067 4.257383 2.213509 19 C 4.438241 4.369293 2.442852 4.869301 5.811214 20 C 4.705963 4.807705 2.431211 4.633200 6.121452 21 C 4.792489 2.524273 3.430213 5.995451 5.367912 22 C 3.902427 4.461884 6.132113 4.768147 2.429738 23 C 5.048240 5.069984 2.784825 5.167889 6.493158 24 C 4.915216 5.508072 6.981467 5.285537 3.572003 25 C 5.581862 3.462035 4.001980 6.490048 6.151606 26 C 6.145263 6.625471 8.270998 6.570164 4.715964 27 C 5.181855 5.786605 6.988453 5.292979 4.101436 28 C 7.329152 7.760199 9.367134 7.627591 5.958360 29 C 6.539213 7.055075 8.251948 6.554651 5.483142 30 C 7.503372 7.952843 9.363897 7.625700 6.284008 31 C 8.874732 9.279184 10.659620 8.923493 7.692764 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157849 2.616020 34 H 2.714710 1.085759 2.893524 4.194756 3.000048 35 H 2.150169 4.148589 3.528794 1.086877 2.711539 36 H 2.164087 4.222810 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215682 2.421214 2.687098 3.747321 3.731804 39 H 3.705785 3.898965 2.123131 3.542357 4.879642 40 H 5.157655 5.039497 3.415598 5.665187 6.461244 41 H 5.579983 5.722160 3.413909 5.319240 6.970772 42 H 4.941488 2.860346 3.750645 6.231077 5.504993 43 H 4.934606 5.319153 7.125327 5.813648 3.485945 44 H 6.436956 4.441599 4.785252 7.210742 7.007644 45 H 6.334624 6.780208 8.538489 6.894200 4.845175 46 H 4.521983 5.207591 6.144341 4.512465 3.688531 47 H 8.268994 8.651644 10.348435 8.608261 6.854204 48 H 6.997461 7.504686 8.500764 6.866458 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608857 6.740132 0.000000 19 C 1.380129 2.779812 7.963807 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188866 6.810089 4.132188 4.811299 22 C 6.622014 7.215990 1.368383 7.974853 8.487407 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873380 7.707101 1.466545 9.218342 9.076056 25 C 4.522083 4.152406 7.324305 5.120005 4.785253 26 C 9.082694 9.060440 2.503789 10.443887 10.427435 27 C 8.062456 7.476697 2.472041 9.353541 8.844236 28 C 10.269846 10.044234 3.769026 11.621625 11.421968 29 C 9.376137 8.636397 3.748345 10.648633 9.991175 30 C 10.406912 9.859906 4.259135 11.720186 11.229661 31 C 11.747974 11.072216 5.686526 13.045315 12.430076 32 H 2.760759 3.816060 4.307098 3.974605 4.780520 33 H 4.116627 4.454891 3.600506 5.440115 5.705875 34 H 2.947701 4.203564 4.620024 4.235609 5.206024 35 H 4.577510 3.790574 4.033219 5.596515 4.954519 36 H 3.410547 2.925405 5.315525 4.185829 3.783054 37 H 4.577631 4.560715 4.306403 5.530245 5.511778 38 H 3.955559 2.861759 4.878229 5.004395 4.169974 39 H 3.341415 1.079707 6.513497 3.859448 2.144349 40 H 2.146760 3.858597 8.627501 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079579 42 H 3.337448 4.694704 7.037946 4.003421 5.209336 43 H 7.533543 8.247662 2.209210 8.877620 9.507128 44 H 5.391195 4.668305 8.064582 5.860735 5.183911 45 H 9.207922 9.454698 2.733980 10.574560 10.798416 46 H 7.297942 6.518273 2.654316 8.542102 7.872337 47 H 11.200143 11.071676 4.642962 12.561962 12.449129 48 H 9.711870 8.716092 4.613208 10.926819 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779113 0.000000 23 C 4.763966 8.793904 0.000000 24 C 7.855593 2.533940 9.729636 0.000000 25 C 2.084465 7.646392 5.213787 8.082029 0.000000 26 C 8.894194 3.025431 11.029767 1.398348 9.194412 27 C 8.061373 3.762845 9.671656 1.398261 7.945401 28 C 9.963847 4.404580 12.121822 2.416876 10.058864 29 C 9.225634 4.943089 10.895423 2.416971 8.927121 30 C 10.118847 5.206624 12.066172 2.792830 9.941470 31 C 11.367697 6.610791 13.329292 4.220241 11.045822 32 H 4.770651 4.224788 4.818001 5.677294 5.910544 33 H 3.242816 3.771054 6.090845 4.616662 3.878310 34 H 2.644687 4.384668 5.191425 5.897567 4.125513 35 H 6.310055 4.835078 5.723776 4.810857 6.487525 36 H 5.977604 5.788436 4.313061 6.336921 6.423141 37 H 6.866263 4.695711 5.916849 5.335816 7.509462 38 H 3.744254 5.583446 5.056322 5.568234 3.225019 39 H 4.676993 7.180476 3.364923 7.309978 4.235169 40 H 4.579956 8.490249 2.155679 9.945894 5.813373 41 H 5.646049 9.351301 2.135780 9.736806 5.299495 42 H 1.077185 6.804327 4.890047 8.198365 3.140979 43 H 7.494806 1.076210 9.760315 2.939980 8.429548 44 H 3.124942 8.495838 5.741668 8.693362 1.076915 45 H 9.011444 2.729675 11.279775 2.155525 9.531958 46 H 7.459968 4.019057 8.763185 2.137852 7.239116 47 H 10.810600 5.065862 13.112109 3.397103 10.963981 48 H 9.577676 5.880653 11.040691 3.397268 9.060524 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448242 1.427412 32 H 6.801119 6.111394 8.060216 7.485264 8.364349 33 H 5.683075 4.930884 6.780162 6.161344 6.991139 34 H 6.904086 6.389557 8.133006 7.699926 8.489175 35 H 6.154076 4.566831 7.078238 5.745378 6.907975 36 H 7.641035 6.261796 8.679116 7.487919 8.616824 37 H 6.509849 5.479105 7.585260 6.717465 7.680336 38 H 6.877178 5.237937 7.731412 6.311429 7.489404 39 H 8.691690 6.901289 9.567386 7.968604 9.250520 40 H 11.114514 10.187394 12.340981 11.509907 12.527426 41 H 11.112876 9.373157 12.032933 10.440333 11.731623 42 H 9.171257 8.561863 10.321354 9.782396 10.604383 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808524 8.415198 10.570418 9.286810 10.335018 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306453 3.327105 0.000000 34 H 9.856723 2.570079 1.773806 0.000000 35 H 8.143548 3.051623 4.220276 4.676702 0.000000 36 H 9.884976 2.508026 4.710713 4.521306 1.771463 37 H 8.978635 2.481899 4.887176 4.824643 1.768657 38 H 8.657717 4.021543 2.529933 3.476781 3.440755 39 H 10.394502 4.259554 4.486746 4.652158 3.443398 40 H 13.879128 4.514131 6.118354 4.702421 6.482695 41 H 12.867563 5.747773 6.554957 6.208616 5.499036 42 H 11.900149 4.686920 3.637230 2.543453 6.701520 43 H 6.622184 5.159572 4.588949 5.145656 5.893029 44 H 11.350374 6.844945 4.764526 5.173377 7.097588 45 H 4.571778 6.839151 5.867961 6.892916 6.635793 46 H 4.588669 5.532921 4.465504 5.913640 3.687744 47 H 2.665194 8.940582 7.656432 8.957690 8.102587 48 H 2.666931 8.006105 6.664084 8.250546 5.947603 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922989 4.784953 0.000000 39 H 3.028829 4.587631 2.402014 0.000000 40 H 5.014939 6.205157 5.974237 4.938198 0.000000 41 H 4.424302 6.190698 4.727872 2.497203 4.284116 42 H 6.213486 6.991138 4.555042 5.339301 4.215642 43 H 6.831303 5.669615 6.558432 8.232407 9.326664 44 H 7.099127 8.263965 3.743660 4.595565 6.582419 45 H 7.974356 6.750600 7.385376 9.197507 11.157814 46 H 5.407363 4.835802 4.356474 5.888422 9.426308 47 H 9.672790 8.510449 8.749146 10.620531 13.244720 48 H 7.710244 7.102919 6.418342 7.943962 11.844299 41 42 43 44 45 41 H 0.000000 42 H 6.129868 0.000000 43 H 10.389994 7.450794 0.000000 44 H 5.499782 4.153195 9.282422 0.000000 45 H 11.556342 9.167815 2.261193 10.223993 0.000000 46 H 8.355395 8.021591 4.768575 7.681525 4.279781 47 H 13.081433 11.122980 4.704105 11.483385 2.451529 48 H 10.377536 10.221887 6.322818 9.308970 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3681992207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3283662914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 485 432. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000316 -0.000003253 -0.000002087 2 9 0.000000146 -0.000003805 -0.000001354 3 9 0.000000444 -0.000000413 -0.000001629 4 8 -0.000000090 0.000001589 0.000000556 5 7 -0.000000763 -0.000001904 0.000002804 6 7 0.000000355 0.000000237 -0.000001300 7 7 -0.000000954 -0.000000349 0.000003831 8 7 -0.000001325 -0.000002510 0.000004921 9 7 -0.000000255 0.000005646 0.000001849 10 6 -0.000000019 -0.000000401 -0.000000140 11 6 0.000000522 -0.000000741 -0.000002209 12 6 -0.000000424 -0.000001998 0.000001238 13 6 0.000000184 -0.000000318 -0.000000653 14 6 0.000000932 0.000001036 -0.000003463 15 6 0.000000445 -0.000001246 -0.000001686 16 6 0.000000127 -0.000002123 -0.000001179 17 6 0.000000170 0.000001294 -0.000000410 18 6 0.000000123 -0.000000459 -0.000001056 19 6 0.000000348 -0.000002136 -0.000001503 20 6 0.000000234 0.000001327 -0.000000726 21 6 -0.000001085 -0.000003228 0.000003526 22 6 0.000000322 -0.000002721 -0.000001370 23 6 0.000000290 -0.000000394 -0.000001415 24 6 0.000000200 0.000000769 -0.000000371 25 6 -0.000001379 -0.000000704 0.000005074 26 6 0.000000036 0.000000039 -0.000000287 27 6 0.000000045 0.000002713 0.000000114 28 6 -0.000000004 0.000001318 0.000000364 29 6 -0.000000064 0.000003963 0.000000662 30 6 -0.000000064 0.000003297 0.000000710 31 6 -0.000000009 0.000004635 0.000001461 32 1 0.000000600 -0.000002022 -0.000002795 33 1 -0.000000540 -0.000001675 0.000001675 34 1 -0.000000245 -0.000003473 0.000000573 35 1 0.000000827 0.000002348 -0.000002794 36 1 0.000001027 0.000001350 -0.000003687 37 1 0.000001278 0.000000770 -0.000004822 38 1 -0.000000416 0.000001471 0.000001867 39 1 0.000000115 0.000002645 0.000000025 40 1 0.000000332 -0.000003496 -0.000001984 41 1 0.000000286 0.000002662 -0.000000598 42 1 -0.000000897 -0.000004665 0.000002714 43 1 0.000000187 -0.000003509 -0.000001329 44 1 -0.000001563 0.000000350 0.000006157 45 1 0.000000115 -0.000001430 -0.000000754 46 1 0.000000140 0.000003202 0.000000049 47 1 -0.000000019 0.000000826 0.000000344 48 1 -0.000000028 0.000005485 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001974 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 0.000000045 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= -6.37D-12 DEPred=-1.24D-11 R= 5.12D-01 Trust test= 5.12D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.14359024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.603160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591623 2.605001 2 9 0 -3.552940 -0.920446 1.743600 3 9 0 -6.929930 -0.948418 -1.487218 4 8 0 -0.781898 0.294398 -1.226501 5 7 0 -2.161042 1.985835 0.795419 6 7 0 1.557122 -1.052901 0.243442 7 7 0 -1.950187 2.721877 -0.316300 8 7 0 -3.767397 3.465821 0.787331 9 7 0 8.635606 0.817428 -1.739839 10 6 0 -1.499673 -0.194228 -0.122514 11 6 0 -0.867841 -1.558428 0.270550 12 6 0 -1.360711 0.809224 1.041887 13 6 0 -2.968095 -0.399482 -0.485018 14 6 0 -0.773112 -2.485097 -0.938209 15 6 0 0.485777 -1.379698 0.890911 16 6 0 -3.928624 -0.755492 0.453839 17 6 0 -3.409844 -0.237396 -1.795166 18 6 0 2.648439 -0.944556 1.073025 19 6 0 -5.262026 -0.945815 0.152889 20 6 0 -4.739064 -0.419192 -2.150572 21 6 0 -3.254273 2.433122 1.428326 22 6 0 2.387831 -1.199258 2.391996 23 6 0 -5.642921 -0.770314 -1.165491 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938418 3.596710 -0.272054 26 6 0 5.117091 -0.566032 1.250329 27 6 0 4.007923 -0.215458 -0.858608 28 6 0 6.324076 -0.208081 0.682063 29 6 0 5.210723 0.143303 -1.437224 30 6 0 6.377862 0.149767 -0.668837 31 6 0 7.623591 0.518341 -1.260292 32 1 0 -1.528125 -1.995596 1.020877 33 1 0 -0.314378 1.100774 1.115752 34 1 0 -1.681934 0.381182 1.986593 35 1 0 -0.089570 -2.061819 -1.669583 36 1 0 -1.750885 -2.614206 -1.399432 37 1 0 -0.400409 -3.461576 -0.634109 38 1 0 -1.004131 1.236108 -1.314572 39 1 0 -2.679879 0.031745 -2.543819 40 1 0 -5.973355 -1.216750 0.917406 41 1 0 -5.075843 -0.292639 -3.168440 42 1 0 -3.625278 1.984724 2.334758 43 1 0 3.061751 -1.176712 3.230776 44 1 0 -3.056496 4.353961 -1.028608 45 1 0 5.093238 -0.849783 2.293116 46 1 0 3.098784 -0.222784 -1.441259 47 1 0 7.227963 -0.206479 1.273751 48 1 0 5.254333 0.419948 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945822 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327359 8.662340 3.073590 4.833563 7 N 5.861034 4.480906 6.296026 2.843592 1.349866 8 N 7.011082 4.494417 5.887333 4.798609 2.184217 9 N 9.332587 12.795124 15.667416 9.445975 11.151696 10 C 3.792996 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549695 2.879240 6.364108 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167454 6.369395 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203662 1.353452 3.579491 3.718561 3.279618 17 C 6.194917 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237576 9.914636 4.311617 5.638738 19 C 6.511294 2.334947 2.339200 4.848958 4.315497 20 C 7.345605 4.101551 2.349470 4.125807 4.594476 21 C 5.787852 3.381570 5.783222 4.211280 1.340071 22 C 1.711849 5.982551 10.096132 5.037034 5.778073 23 C 7.454656 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057440 5.101444 6.625312 25 C 6.977958 4.984496 6.169844 4.057932 2.082963 26 C 4.699758 8.691281 12.360060 6.455470 7.725943 27 C 4.959936 8.027150 10.980391 4.830909 6.755562 28 C 6.070184 9.959406 13.450745 7.374955 8.764893 29 C 6.275319 9.383549 12.189741 5.998228 7.919756 30 C 6.752023 10.275507 13.378082 7.182902 8.855963 31 C 8.175697 11.662261 14.629007 8.408540 10.105372 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250927 3.868825 7.398660 2.520906 2.072708 34 H 3.180730 2.292149 6.432469 3.337899 2.055079 35 H 4.378749 4.994746 6.932780 2.495476 5.172111 36 H 4.823060 3.999360 5.441053 3.070639 5.113314 37 H 3.908737 4.695668 7.048291 3.821493 5.900650 38 H 5.136582 4.527644 6.317994 0.971577 2.520435 39 H 6.388161 4.477819 4.487767 2.325220 3.903609 40 H 6.927738 2.574646 2.601778 5.816453 4.980478 41 H 8.293883 5.180879 2.587313 4.749075 5.422148 42 H 5.645997 2.965588 5.842220 4.860512 2.124513 43 H 2.444682 6.784652 11.051935 6.066722 6.573449 44 H 7.932858 5.979211 6.582479 4.657576 3.120406 45 H 4.431690 8.663911 12.603857 6.943635 7.931482 46 H 4.881839 7.407800 10.055037 3.920879 6.127520 47 H 6.771004 10.814730 14.443661 8.405951 9.653417 48 H 7.094600 9.859494 12.301046 6.166435 8.256689 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585280 10.849534 12.931939 0.000000 10 C 3.196129 2.957056 4.400721 10.313247 0.000000 11 C 2.477244 4.453860 5.823879 10.000093 1.553948 12 C 3.552291 2.418759 3.593668 10.376147 1.543390 13 C 4.629816 3.287473 4.147086 11.734620 1.526369 14 C 2.979509 5.374463 6.881618 10.003662 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497829 4.074238 4.237534 12.850920 2.558710 17 C 5.430628 3.615928 4.528901 12.091674 2.539366 18 C 1.375108 6.043204 7.790764 6.845652 4.381683 19 C 6.820590 4.963908 4.700954 14.136323 3.846561 20 C 6.765711 4.583525 4.966763 13.437996 3.828483 21 C 6.058533 2.197211 1.319333 12.410356 3.519473 22 C 2.308199 6.444267 7.888267 7.757175 4.737672 23 C 7.342040 5.152941 5.027518 14.378008 4.311168 24 C 2.445797 6.799587 8.708867 5.379374 5.489847 25 C 6.488027 1.320565 1.351530 11.993199 4.057531 26 C 3.731521 7.950541 9.767515 4.820271 6.767903 27 C 2.814649 6.664916 8.758797 4.822745 5.556609 28 C 4.861066 8.834297 10.739947 3.501492 7.865023 29 C 4.195753 7.693124 9.828246 3.503690 6.846299 30 C 5.051555 8.723327 10.772322 2.586546 7.903947 31 C 6.444538 9.869343 11.942990 1.159134 9.221510 32 H 3.318407 4.921456 5.907281 10.901196 2.133795 33 H 2.983580 2.711941 4.198173 9.398770 2.148315 34 H 3.947993 3.294561 3.911826 10.978535 2.193775 35 H 2.718304 5.308203 7.079382 9.188237 2.805301 36 H 4.009940 5.448548 6.768677 10.944002 2.747713 37 H 3.225483 6.382626 7.832365 10.058930 3.485065 38 H 3.771868 2.024617 4.126167 9.658192 1.926765 39 H 5.186275 3.568066 4.906336 11.371186 2.703085 40 H 7.562351 5.763739 5.177803 14.987347 4.705402 41 H 7.497677 5.195357 5.611255 13.830292 4.698547 42 H 6.360664 3.221403 2.146714 12.972825 3.912060 43 H 3.347149 7.273257 8.611667 7.729907 5.745991 44 H 7.220647 2.096426 2.142850 12.235937 4.891904 45 H 4.092253 8.317190 9.970089 5.620737 7.052056 46 H 2.429822 5.952199 8.106594 5.641594 4.783902 47 H 5.825497 9.764322 11.602601 3.480168 8.838628 48 H 4.822835 7.866938 10.067231 3.484237 7.180179 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061556 0.000000 15 C 1.499691 2.867698 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858314 4.479687 17 C 3.531867 3.652838 1.392085 3.569159 4.867825 18 C 3.658556 4.376071 5.854064 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869316 5.811211 20 C 4.705960 4.807709 2.431211 4.633203 6.121450 21 C 4.792491 2.524273 3.430223 5.995459 5.367903 22 C 3.902427 4.461879 6.132112 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508040 6.981461 5.285544 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151605 26 C 6.145261 6.625459 8.270998 6.570160 4.715963 27 C 5.181857 5.786543 6.988437 5.293004 4.101437 28 C 7.329151 7.760176 9.367132 7.627592 5.958359 29 C 6.539214 7.055012 8.251932 6.554677 5.483143 30 C 7.503372 7.952797 9.363887 7.625714 6.284007 31 C 8.874732 9.279134 10.659609 8.923509 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000032 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039499 3.415598 5.665204 6.461241 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941492 2.860346 3.750662 6.231089 5.504980 43 H 4.934606 5.319149 7.125325 5.813646 3.485945 44 H 6.436953 4.441599 4.785240 7.210738 7.007646 45 H 6.334620 6.780217 8.538495 6.894184 4.845171 46 H 4.521985 5.207510 6.144318 4.512505 3.688533 47 H 8.268992 8.651633 10.348436 8.608256 6.854202 48 H 6.997463 7.504608 8.500743 6.866493 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188886 6.810063 4.132194 4.811321 22 C 6.622008 7.215992 1.368383 7.974845 8.487406 23 C 2.358233 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707101 1.466545 9.218334 9.076057 25 C 4.522067 4.152407 7.324296 5.119987 4.785251 26 C 9.082689 9.060445 2.503789 10.443883 10.427439 27 C 8.062439 7.476690 2.472041 9.353529 8.844233 28 C 10.269839 10.044238 3.769026 11.621620 11.421973 29 C 9.376119 8.636390 3.748345 10.648620 9.991173 30 C 10.406899 9.859904 4.259135 11.720177 11.229662 31 C 11.747960 11.072214 5.686526 13.045305 12.430077 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454891 3.600484 5.440116 5.705876 34 H 2.947708 4.203572 4.619991 4.235618 5.206034 35 H 4.577526 3.790582 4.033221 5.596532 4.954530 36 H 3.410568 2.925402 5.315527 4.185851 3.783056 37 H 4.577644 4.560712 4.306411 5.530257 5.511778 38 H 3.955553 2.861755 4.878236 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337463 4.694731 7.037910 4.003443 5.209368 43 H 7.533535 8.247663 2.209210 8.877611 9.507127 44 H 5.391175 4.668300 8.064579 5.860710 5.183901 45 H 9.207921 9.454706 2.733979 10.574559 10.798423 46 H 7.297920 6.518260 2.654315 8.542086 7.872330 47 H 11.200139 11.071683 4.642962 12.561958 12.449136 48 H 9.711849 8.716080 4.613208 10.926804 10.034000 21 22 23 24 25 21 C 0.000000 22 C 6.779099 0.000000 23 C 4.763982 8.793900 0.000000 24 C 7.855553 2.533940 9.729633 0.000000 25 C 2.084465 7.646399 5.213776 8.082007 0.000000 26 C 8.894175 3.025432 11.029767 1.398347 9.194417 27 C 8.061298 3.762843 9.671650 1.398261 7.945333 28 C 9.963815 4.404580 12.121822 2.416876 10.058855 29 C 9.225551 4.943087 10.895417 2.416971 8.927046 30 C 10.118786 5.206622 12.066169 2.792830 9.941426 31 C 11.367628 6.610790 13.329289 4.220241 11.045769 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242813 3.771058 6.090846 4.616623 3.878311 34 H 2.644687 4.384647 5.191435 5.897525 4.125514 35 H 6.310062 4.835075 5.723792 4.810863 6.487525 36 H 5.977618 5.788435 4.313074 6.336928 6.423138 37 H 6.866269 4.695708 5.916856 5.335831 7.509460 38 H 3.744257 5.583463 5.056315 5.568232 3.225020 39 H 4.677015 7.180482 3.364922 7.309982 4.235178 40 H 4.579958 8.490239 2.155678 9.945885 5.813351 41 H 5.646074 9.351302 2.135780 9.736811 5.299498 42 H 1.077184 6.804301 4.890077 8.198316 3.140979 43 H 7.494791 1.076210 9.760309 2.939979 8.429556 44 H 3.124942 8.495851 5.741648 8.693347 1.076915 45 H 9.011452 2.729677 11.279777 2.155525 9.531994 46 H 7.459872 4.019054 8.763175 2.137852 7.239019 47 H 10.810581 5.065862 13.112111 3.397103 10.963990 48 H 9.577573 5.880651 11.040684 3.397268 9.060420 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683063 4.930805 6.780136 6.161264 6.991083 34 H 6.904059 6.389493 8.132971 7.699859 8.489121 35 H 6.154071 4.566857 7.078237 5.745404 6.907988 36 H 7.641030 6.261817 8.679116 7.487942 8.616835 37 H 6.509846 5.479149 7.585265 6.717511 7.680363 38 H 6.877194 5.237903 7.731420 6.311393 7.489389 39 H 8.691699 6.901285 9.567394 7.968601 9.250522 40 H 11.114507 10.187380 12.340973 11.509893 12.527414 41 H 11.112884 9.373158 12.032942 10.440335 11.731629 42 H 9.171225 8.561784 10.321310 9.782311 10.604314 43 H 2.918822 4.306078 4.251699 5.305727 5.288017 44 H 9.808538 8.415135 10.570419 9.286739 10.334980 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306393 3.327115 0.000000 34 H 9.856666 2.570086 1.773806 0.000000 35 H 8.143562 3.051623 4.220264 4.676698 0.000000 36 H 9.884990 2.508026 4.710710 4.521314 1.771463 37 H 8.978665 2.481899 4.887173 4.824643 1.768657 38 H 8.657698 4.021543 2.529931 3.476781 3.440753 39 H 10.394504 4.259543 4.486745 4.652165 3.443399 40 H 13.879116 4.514131 6.118356 4.702430 6.482714 41 H 12.867570 5.747760 6.554957 6.208626 5.499045 42 H 11.900073 4.686927 3.637225 2.543453 6.701529 43 H 6.622181 5.159573 4.588955 5.145636 5.893026 44 H 11.350327 6.844939 4.764528 5.173377 7.097587 45 H 4.571779 6.839147 5.867978 6.892908 6.635775 46 H 4.588670 5.532926 4.465399 5.913562 3.687789 47 H 2.665194 8.940580 7.656421 8.957665 8.102580 48 H 2.666931 8.006110 6.663985 8.250468 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014965 6.205173 5.974230 4.938198 0.000000 41 H 4.424298 6.190693 4.727868 2.497203 4.284116 42 H 6.213509 6.991148 4.555046 5.339328 4.215660 43 H 6.831302 5.669611 6.558451 8.232413 9.326651 44 H 7.099119 8.263961 3.743659 4.595569 6.582390 45 H 7.974341 6.750575 7.385409 9.197520 11.157810 46 H 5.407397 4.835868 4.356413 5.888410 9.426292 47 H 9.672785 8.510444 8.749163 10.620543 13.244714 48 H 7.710276 7.102980 6.418287 7.943954 11.844283 41 42 43 44 45 41 H 0.000000 42 H 6.129904 0.000000 43 H 10.389995 7.450764 0.000000 44 H 5.499777 4.153195 9.282437 0.000000 45 H 11.556350 9.167807 2.261200 10.224039 0.000000 46 H 8.355392 8.021497 4.768570 7.681429 4.279781 47 H 13.081443 11.122948 4.704107 11.483405 2.451530 48 H 10.377537 10.221785 6.322813 9.308866 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693126603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294797230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2032 112. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000524 -0.000003713 -0.000002089 2 9 0.000000212 -0.000003746 -0.000001624 3 9 0.000000319 -0.000000423 -0.000001715 4 8 0.000000048 0.000001316 0.000000443 5 7 -0.000001195 -0.000002041 0.000003286 6 7 0.000000273 0.000000180 -0.000001350 7 7 -0.000000841 -0.000000404 0.000003998 8 7 -0.000001355 -0.000002748 0.000004852 9 7 -0.000000343 0.000005597 0.000002011 10 6 -0.000000025 -0.000000383 -0.000000186 11 6 0.000000442 -0.000000723 -0.000002118 12 6 -0.000000471 -0.000001911 0.000001208 13 6 -0.000000020 -0.000000529 -0.000000425 14 6 0.000000933 0.000001108 -0.000003395 15 6 0.000000359 -0.000000886 -0.000001787 16 6 0.000000257 -0.000002059 -0.000001210 17 6 0.000000329 0.000001336 -0.000000276 18 6 0.000000261 -0.000000751 -0.000000954 19 6 0.000000433 -0.000002138 -0.000001558 20 6 0.000000205 0.000001346 -0.000000885 21 6 -0.000000726 -0.000003206 0.000003116 22 6 0.000000084 -0.000002330 -0.000001255 23 6 0.000000306 -0.000000467 -0.000000994 24 6 0.000000104 0.000000726 -0.000000479 25 6 -0.000001579 -0.000000334 0.000005188 26 6 0.000000223 0.000000147 -0.000000242 27 6 0.000000126 0.000002682 0.000000008 28 6 0.000000009 0.000001378 0.000000180 29 6 0.000000088 0.000003957 0.000000743 30 6 -0.000000139 0.000003258 0.000000908 31 6 0.000000016 0.000004648 0.000001187 32 1 0.000000652 -0.000002013 -0.000002804 33 1 -0.000000458 -0.000001756 0.000001732 34 1 -0.000000344 -0.000003382 0.000000518 35 1 0.000000830 0.000002355 -0.000002810 36 1 0.000001002 0.000001366 -0.000003700 37 1 0.000001268 0.000000745 -0.000004818 38 1 -0.000000417 0.000001603 0.000001792 39 1 0.000000147 0.000002688 -0.000000037 40 1 0.000000381 -0.000003499 -0.000002021 41 1 0.000000245 0.000002685 -0.000000679 42 1 -0.000000889 -0.000004620 0.000002638 43 1 0.000000169 -0.000003474 -0.000001339 44 1 -0.000001551 0.000000366 0.000006148 45 1 0.000000110 -0.000001392 -0.000000675 46 1 0.000000097 0.000003166 0.000000029 47 1 -0.000000067 0.000000843 0.000000344 48 1 -0.000000032 0.000005437 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006148 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000086 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= -7.28D-12 DEPred=-1.60D-11 R= 4.54D-01 Trust test= 4.54D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.21316768D-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= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00543 0.00000 0.00000 0.00001 0.00001 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00510 D4 3.13504 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 0.00001 0.00001 -2.87137 D6 -0.79459 -0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 -0.00000 0.00000 0.00001 0.00001 1.32972 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00002 -0.00002 -1.01601 D11 1.05723 -0.00000 0.00000 -0.00001 -0.00001 1.05722 D12 3.12678 -0.00000 0.00000 -0.00001 -0.00001 3.12677 D13 1.96304 -0.00000 0.00000 -0.00002 -0.00002 1.96302 D14 -2.24692 -0.00000 0.00000 -0.00001 -0.00001 -2.24693 D15 -0.17737 -0.00000 0.00000 -0.00001 -0.00001 -0.17738 D16 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00000 0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00001 -0.00001 -0.00414 D21 3.12803 -0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00001 -0.00001 -3.13643 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12831 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 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D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00652 D85 0.00402 0.00000 0.00000 0.00001 0.00001 0.00403 D86 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D89 -3.03548 -0.00000 0.00000 -0.00007 -0.00007 -3.03555 D90 0.10636 -0.00000 0.00000 -0.00008 -0.00008 0.10628 D91 0.11191 -0.00000 0.00000 -0.00008 -0.00008 0.11183 D92 -3.02944 -0.00000 0.00000 -0.00008 -0.00008 -3.02952 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00001 -0.00001 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01254 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00001 0.00001 3.13854 D106 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.076642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735234 -1.591578 2.605003 2 9 0 -3.552951 -0.920501 1.743579 3 9 0 -6.929911 -0.948441 -1.487269 4 8 0 -0.781896 0.294447 -1.226466 5 7 0 -2.161087 1.985834 0.795465 6 7 0 1.557132 -1.052885 0.243438 7 7 0 -1.950210 2.721908 -0.316229 8 7 0 -3.767464 3.465796 0.787367 9 7 0 8.635641 0.817315 -1.739879 10 6 0 -1.499679 -0.194206 -0.122496 11 6 0 -0.867833 -1.558404 0.270551 12 6 0 -1.360747 0.809227 1.041925 13 6 0 -2.968094 -0.399473 -0.485020 14 6 0 -0.773098 -2.485058 -0.938218 15 6 0 0.485786 -1.379669 0.890910 16 6 0 -3.928625 -0.755521 0.453819 17 6 0 -3.409834 -0.237358 -1.795167 18 6 0 2.648450 -0.944532 1.073021 19 6 0 -5.262022 -0.945857 0.152853 20 6 0 -4.739048 -0.419165 -2.150590 21 6 0 -3.254343 2.433089 1.428350 22 6 0 2.387839 -1.199213 2.391995 23 6 0 -5.642908 -0.770327 -1.165525 24 6 0 3.942561 -0.573190 0.491524 25 6 0 -2.938455 3.596726 -0.271990 26 6 0 5.117091 -0.565940 1.250340 27 6 0 4.007957 -0.215570 -0.858648 28 6 0 6.324080 -0.208018 0.682066 29 6 0 5.210762 0.143161 -1.437273 30 6 0 6.377887 0.149711 -0.668864 31 6 0 7.623621 0.518254 -1.260329 32 1 0 -1.528110 -1.995588 1.020875 33 1 0 -0.314418 1.100788 1.115816 34 1 0 -1.681983 0.381165 1.986617 35 1 0 -0.089564 -2.061764 -1.669591 36 1 0 -1.750872 -2.614173 -1.399439 37 1 0 -0.400383 -3.461537 -0.634132 38 1 0 -1.004132 1.236158 -1.314521 39 1 0 -2.679866 0.031813 -2.543807 40 1 0 -5.973353 -1.216822 0.917356 41 1 0 -5.075821 -0.292589 -3.168458 42 1 0 -3.625369 1.984662 2.334760 43 1 0 3.061758 -1.176664 3.230775 44 1 0 -3.056522 4.353995 -1.028527 45 1 0 5.093223 -0.849593 2.293153 46 1 0 3.098830 -0.222962 -1.441316 47 1 0 7.227956 -0.206347 1.273772 48 1 0 5.254387 0.419715 -2.480796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425034 0.000000 3 F 8.712908 4.673651 0.000000 4 O 4.531989 4.239813 6.277809 0.000000 5 N 4.945804 3.359016 6.046695 2.975090 0.000000 6 N 2.557870 5.327373 8.662341 3.073593 4.833601 7 N 5.861004 4.480930 6.296047 2.843599 1.349866 8 N 7.011072 4.494437 5.887319 4.798603 2.184217 9 N 9.332589 12.795166 15.667423 9.446004 11.151805 10 C 3.792985 2.868042 5.649682 1.404544 2.456152 11 C 2.832064 3.128353 6.341197 2.383590 3.809155 12 C 3.549678 2.879242 6.364103 2.397011 1.444192 13 C 4.968299 2.362241 4.123332 2.410545 2.824994 14 C 3.953200 4.167428 6.369379 2.794425 4.992098 15 C 1.745063 4.153224 7.799631 2.982107 4.282716 16 C 5.203668 1.353452 3.579491 3.718561 3.279625 17 C 6.194917 3.606923 3.604357 2.740857 3.635013 18 C 2.534962 6.237595 9.914640 4.311610 5.638770 19 C 6.511304 2.334947 2.339200 4.848959 4.315502 20 C 7.345609 4.101550 2.349470 4.125809 4.594468 21 C 5.787847 3.381582 5.783198 4.211274 1.340070 22 C 1.711849 5.982567 10.096140 5.037012 5.778076 23 C 7.454665 3.585158 1.338515 4.976635 4.854377 24 C 3.973771 7.607297 11.057444 5.101448 6.625368 25 C 6.977935 4.984522 6.169860 4.057933 2.082963 26 C 4.699757 8.691296 12.360060 6.455453 7.725952 27 C 4.959939 8.027194 10.980402 4.830952 6.755692 28 C 6.070184 9.959427 13.450745 7.374948 8.764925 29 C 6.275322 9.383595 12.189751 5.998273 7.919894 30 C 6.752025 10.275543 13.378087 7.182921 8.856054 31 C 8.175700 11.662300 14.629012 8.408564 10.105473 32 H 2.792026 2.403766 6.047045 3.294182 4.037720 33 H 3.250890 3.868823 7.398658 2.520913 2.072708 34 H 3.180732 2.292144 6.432455 3.337900 2.055078 35 H 4.378758 4.994723 6.932754 2.495479 5.172113 36 H 4.823067 3.999322 5.441032 3.070652 5.113310 37 H 3.908755 4.695643 7.048279 3.821495 5.900650 38 H 5.136551 4.527652 6.318004 0.971577 2.520436 39 H 6.388157 4.477818 4.487768 2.325221 3.903596 40 H 6.927751 2.574645 2.601779 5.816454 4.980485 41 H 8.293888 5.180879 2.587313 4.749077 5.422136 42 H 5.646005 2.965588 5.842174 4.860504 2.124512 43 H 2.444680 6.784671 11.051945 6.066699 6.573450 44 H 7.932830 5.979241 6.582509 4.657578 3.120407 45 H 4.431689 8.663913 12.603853 6.943599 7.931440 46 H 4.881844 7.407855 10.055053 3.920957 6.127699 47 H 6.771003 10.814744 14.443658 8.405933 9.653422 48 H 7.094604 9.859550 12.301059 6.166502 8.256868 6 7 8 9 10 6 N 0.000000 7 N 5.183024 0.000000 8 N 7.004689 2.252489 0.000000 9 N 7.585281 10.849632 12.932071 0.000000 10 C 3.196143 2.957064 4.400717 10.313283 0.000000 11 C 2.477244 4.453866 5.823878 10.000094 1.553948 12 C 3.552332 2.418759 3.593668 10.376236 1.543390 13 C 4.629823 3.287491 4.147080 11.734646 1.526369 14 C 2.979497 5.374473 6.881609 10.003635 2.537977 15 C 1.293751 4.920792 6.448208 8.841263 2.524754 16 C 5.497837 4.074262 4.237541 12.850950 2.558710 17 C 5.430630 3.615939 4.528878 12.091686 2.539367 18 C 1.375108 6.043217 7.790799 6.845654 4.381691 19 C 6.820596 4.963933 4.700957 14.136345 3.846560 20 C 6.765712 4.583539 4.966738 13.438001 3.828483 21 C 6.058574 2.197211 1.319333 12.410484 3.519466 22 C 2.308199 6.444248 7.888276 7.757178 4.737668 23 C 7.342042 5.152962 5.027506 14.378020 4.311168 24 C 2.445797 6.799624 8.708927 5.379375 5.489865 25 C 6.488055 1.320565 1.351530 11.993312 4.057535 26 C 3.731525 7.950524 9.767526 4.820270 6.767903 27 C 2.814646 6.665039 8.758938 4.822746 5.556656 28 C 4.861069 8.834305 10.739985 3.501491 7.865031 29 C 4.195751 7.693257 9.828401 3.503691 6.846347 30 C 5.051556 8.723402 10.772427 2.586546 7.903976 31 C 6.444539 9.869431 11.943110 1.159134 9.221543 32 H 3.318406 4.921461 5.907279 10.901194 2.133795 33 H 2.983630 2.711936 4.198175 9.398878 2.148317 34 H 3.948043 3.294560 3.911826 10.978633 2.193774 35 H 2.718295 5.308211 7.079372 9.188213 2.805299 36 H 4.009932 5.448562 6.768662 10.943978 2.747712 37 H 3.225461 6.382634 7.832359 10.058875 3.485065 38 H 3.771873 2.024624 4.126163 9.658239 1.926767 39 H 5.186275 3.568068 4.906305 11.371192 2.703086 40 H 7.562357 5.763767 5.177814 14.987372 4.705401 41 H 7.497676 5.195367 5.611221 13.830290 4.698548 42 H 6.360710 3.221402 2.146713 12.972962 3.912049 43 H 3.347149 7.273234 8.611676 7.729911 5.745986 44 H 7.220668 2.096426 2.142850 12.236046 4.891910 45 H 4.092261 8.317118 9.970043 5.620734 7.052039 46 H 2.429815 5.952385 8.106785 5.641595 4.783973 47 H 5.825501 9.764298 11.602607 3.480165 8.838626 48 H 4.822830 7.867125 10.067437 3.484240 7.180242 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525090 0.000000 14 C 1.526036 3.888266 3.061545 0.000000 15 C 1.499691 2.867709 3.844899 2.480400 0.000000 16 C 3.169646 3.064034 1.389536 3.858292 4.479691 17 C 3.531873 3.652833 1.392085 3.569158 4.867826 18 C 3.658557 4.376105 5.854070 4.257381 2.213509 19 C 4.438240 4.369292 2.442852 4.869293 5.811215 20 C 4.705964 4.807703 2.431211 4.633197 6.121452 21 C 4.792488 2.524273 3.430209 5.995447 5.367916 22 C 3.902427 4.461885 6.132113 4.768148 2.429738 23 C 5.048240 5.069983 2.784825 5.167883 6.493158 24 C 4.915217 5.508093 6.981472 5.285531 3.572004 25 C 5.581863 3.462035 4.001983 6.490049 6.151607 26 C 6.145265 6.625474 8.270997 6.570170 4.715966 27 C 5.181855 5.786655 6.988469 5.292957 4.101435 28 C 7.329154 7.760210 9.367136 7.627593 5.958361 29 C 6.539212 7.055126 8.251964 6.554630 5.483142 30 C 7.503373 7.952875 9.363907 7.625690 6.284008 31 C 8.874733 9.279219 10.659632 8.923482 7.692765 32 H 1.090909 2.809882 2.624663 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157852 2.616023 34 H 2.714710 1.085759 2.893521 4.194755 3.000055 35 H 2.150169 4.148592 3.528789 1.086877 2.711540 36 H 2.164087 4.222809 2.687505 1.088777 3.431083 37 H 2.158443 4.687312 3.998951 1.088529 2.728593 38 H 3.215682 2.421215 2.687100 3.747323 3.731800 39 H 3.705788 3.898964 2.123131 3.542360 4.879642 40 H 5.157652 5.039497 3.415597 5.665177 6.461245 41 H 5.579985 5.722158 3.413909 5.319239 6.970773 42 H 4.941486 2.860346 3.750636 6.231070 5.504999 43 H 4.934606 5.319153 7.125326 5.813650 3.485945 44 H 6.436958 4.441599 4.785257 7.210744 7.007645 45 H 6.334628 6.780191 8.538483 6.894217 4.845178 46 H 4.521981 5.207661 6.144365 4.512429 3.688530 47 H 8.268996 8.651645 10.348433 8.608269 6.854205 48 H 6.997459 7.504751 8.500787 6.866427 6.111116 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608861 6.740133 0.000000 19 C 1.380129 2.779812 7.963811 0.000000 20 C 2.748247 1.387872 8.077301 2.420073 0.000000 21 C 3.401706 4.188858 6.810106 4.132184 4.811290 22 C 6.622017 7.215989 1.368383 7.974856 8.487406 23 C 2.358232 2.380572 8.589997 1.383476 1.382255 24 C 7.873387 7.707103 1.466546 9.218347 9.076057 25 C 4.522089 4.152405 7.324315 5.120011 4.785254 26 C 9.082696 9.060437 2.503790 10.443889 10.427432 27 C 8.062472 7.476708 2.472042 9.353554 8.844244 28 C 10.269850 10.044233 3.769026 11.621628 11.421967 29 C 9.376154 8.636409 3.748346 10.648646 9.991184 30 C 10.406923 9.859911 4.259136 11.720195 11.229665 31 C 11.747987 11.072223 5.686527 13.045325 12.430081 32 H 2.760759 3.816064 4.307098 3.974607 4.780525 33 H 4.116627 4.454891 3.600521 5.440114 5.705875 34 H 2.947698 4.203561 4.620041 4.235606 5.206021 35 H 4.577502 3.790569 4.033218 5.596505 4.954512 36 H 3.410536 2.925406 5.315523 4.185817 3.783052 37 H 4.577625 4.560715 4.306398 5.530238 5.511777 38 H 3.955562 2.861760 4.878229 5.004398 4.169976 39 H 3.341415 1.079707 6.513496 3.859449 2.144349 40 H 2.146760 3.858596 8.627506 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390064 1.079580 42 H 3.337441 4.694692 7.037966 4.003411 5.209321 43 H 7.533546 8.247660 2.209211 8.877624 9.507127 44 H 5.391203 4.668308 8.064589 5.860744 5.183915 45 H 9.207918 9.454690 2.733981 10.574557 10.798411 46 H 7.297964 6.518291 2.654317 8.542120 7.872350 47 H 11.200144 11.071672 4.642962 12.561962 12.449126 48 H 9.711892 8.716108 4.613208 10.926836 10.034017 21 22 23 24 25 21 C 0.000000 22 C 6.779118 0.000000 23 C 4.763959 8.793906 0.000000 24 C 7.855620 2.533940 9.729639 0.000000 25 C 2.084464 7.646388 5.213791 8.082050 0.000000 26 C 8.894198 3.025430 11.029767 1.398348 9.194406 27 C 8.061436 3.762847 9.671666 1.398261 7.945465 28 C 9.963863 4.404580 12.121823 2.416877 10.058870 29 C 9.225701 4.943092 10.895433 2.416971 8.927191 30 C 10.118892 5.206625 12.066178 2.792831 9.941512 31 C 11.367748 6.610792 13.329299 4.220242 11.045871 32 H 4.770649 4.224789 4.818005 5.677294 5.910546 33 H 3.242817 3.771051 6.090845 4.616688 3.878309 34 H 2.644686 4.384675 5.191421 5.897592 4.125513 35 H 6.310052 4.835080 5.723767 4.810852 6.487525 36 H 5.977597 5.788437 4.313053 6.336917 6.423143 37 H 6.866260 4.695714 5.916845 5.335804 7.509463 38 H 3.744253 5.583436 5.056325 5.568241 3.225021 39 H 4.676984 7.180473 3.364923 7.309979 4.235166 40 H 4.579954 8.490253 2.155678 9.945901 5.813381 41 H 5.646038 9.351300 2.135780 9.736806 5.299494 42 H 1.077184 6.804337 4.890033 8.198395 3.140978 43 H 7.494810 1.076210 9.760316 2.939981 8.429542 44 H 3.124942 8.495831 5.741675 8.693381 1.076915 45 H 9.011423 2.729672 11.279772 2.155526 9.531924 46 H 7.460053 4.019061 8.763199 2.137852 7.239210 47 H 10.810601 5.065860 13.112108 3.397103 10.963971 48 H 9.577765 5.880656 11.040705 3.397269 9.060623 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801121 6.111392 8.060217 7.485261 8.364348 33 H 5.683078 4.930946 6.780175 6.161406 6.991179 34 H 6.904095 6.389605 8.133022 7.699974 8.489209 35 H 6.154084 4.566809 7.078241 5.745357 6.907967 36 H 7.641040 6.261777 8.679118 7.487901 8.616816 37 H 6.509856 5.479066 7.585259 6.717427 7.680316 38 H 6.877168 5.237974 7.731410 6.311467 7.489422 39 H 8.691685 6.901299 9.567383 7.968615 9.250524 40 H 11.114516 10.187406 12.340985 11.509920 12.527436 41 H 11.112873 9.373162 12.032931 10.440338 11.731624 42 H 9.171267 8.561924 10.321375 9.782462 10.604430 43 H 2.918818 4.306086 4.251698 5.305735 5.288021 44 H 9.808514 8.415263 10.570421 9.286882 10.335058 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761018 0.000000 33 H 8.306496 3.327102 0.000000 34 H 9.856760 2.570076 1.773805 0.000000 35 H 8.143538 3.051623 4.220283 4.676704 0.000000 36 H 9.884966 2.508025 4.710715 4.521301 1.771462 37 H 8.978613 2.481899 4.887178 4.824643 1.768657 38 H 8.657739 4.021543 2.529934 3.476781 3.440756 39 H 10.394507 4.259560 4.486746 4.652156 3.443396 40 H 13.879139 4.514131 6.118353 4.702418 6.482684 41 H 12.867565 5.747779 6.554956 6.208612 5.499030 42 H 11.900201 4.686915 3.637231 2.543453 6.701515 43 H 6.622186 5.159573 4.588944 5.145663 5.893032 44 H 11.350423 6.844947 4.764525 5.173377 7.097589 45 H 4.571778 6.839156 5.867938 6.892906 6.635811 46 H 4.588670 5.532917 4.465591 5.913702 3.687704 47 H 2.665194 8.940584 7.656433 8.957697 8.102596 48 H 2.666931 8.006101 6.664163 8.250606 5.947571 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922993 4.784953 0.000000 39 H 3.028836 4.587635 2.402014 0.000000 40 H 5.014926 6.205148 5.974240 4.938198 0.000000 41 H 4.424304 6.190699 4.727874 2.497204 4.284116 42 H 6.213474 6.991133 4.555040 5.339289 4.215634 43 H 6.831304 5.669618 6.558421 8.232403 9.326669 44 H 7.099131 8.263968 3.743662 4.595563 6.582429 45 H 7.974372 6.750626 7.385351 9.197498 11.157813 46 H 5.407333 4.835742 4.356536 5.888440 9.426325 47 H 9.672798 8.510459 8.749134 10.620525 13.244722 48 H 7.710217 7.102865 6.418398 7.943979 11.844317 41 42 43 44 45 41 H 0.000000 42 H 6.129852 0.000000 43 H 10.389993 7.450805 0.000000 44 H 5.499784 4.153195 9.282413 0.000000 45 H 11.556336 9.167801 2.261185 10.223954 0.000000 46 H 8.355404 8.021671 4.768580 7.681620 4.279782 47 H 13.081428 11.122988 4.704102 11.483370 2.451528 48 H 10.377545 10.221971 6.322822 9.309074 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477897 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624332 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3673575558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3275246325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3322 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000189 -0.000002995 -0.000002149 2 9 0.000000121 -0.000003858 -0.000001164 3 9 0.000000505 -0.000000409 -0.000001584 4 8 -0.000000165 0.000001723 0.000000598 5 7 -0.000000430 -0.000001835 0.000002438 6 7 0.000000427 0.000000293 -0.000001218 7 7 -0.000001055 -0.000000204 0.000003690 8 7 -0.000001301 -0.000002299 0.000004845 9 7 -0.000000155 0.000005685 0.000001748 10 6 0.000000007 -0.000000377 -0.000000148 11 6 0.000000617 -0.000000703 -0.000002195 12 6 -0.000000339 -0.000002069 0.000001228 13 6 0.000000330 -0.000000196 -0.000000843 14 6 0.000000926 0.000000985 -0.000003508 15 6 0.000000401 -0.000001489 -0.000001599 16 6 0.000000138 -0.000002139 -0.000001088 17 6 0.000000015 0.000001277 -0.000000533 18 6 0.000000213 -0.000000290 -0.000001020 19 6 0.000000208 -0.000002158 -0.000001478 20 6 0.000000285 0.000001323 -0.000000635 21 6 -0.000001368 -0.000003232 0.000003768 22 6 0.000000426 -0.000002900 -0.000001578 23 6 0.000000316 -0.000000333 -0.000001742 24 6 0.000000197 0.000000778 -0.000000307 25 6 -0.000001244 -0.000000984 0.000005085 26 6 -0.000000110 -0.000000001 -0.000000390 27 6 0.000000022 0.000002708 0.000000252 28 6 -0.000000047 0.000001253 0.000000563 29 6 -0.000000243 0.000003955 0.000000571 30 6 -0.000000105 0.000003283 0.000000682 31 6 0.000000048 0.000004653 0.000001543 32 1 0.000000581 -0.000002030 -0.000002791 33 1 -0.000000603 -0.000001649 0.000001643 34 1 -0.000000223 -0.000003544 0.000000665 35 1 0.000000830 0.000002349 -0.000002790 36 1 0.000001029 0.000001338 -0.000003689 37 1 0.000001283 0.000000775 -0.000004821 38 1 -0.000000418 0.000001377 0.000001933 39 1 0.000000082 0.000002620 0.000000078 40 1 0.000000282 -0.000003507 -0.000001933 41 1 0.000000322 0.000002644 -0.000000495 42 1 -0.000000955 -0.000004731 0.000002866 43 1 0.000000199 -0.000003524 -0.000001331 44 1 -0.000001557 0.000000310 0.000006195 45 1 0.000000127 -0.000001437 -0.000000802 46 1 0.000000177 0.000003224 0.000000050 47 1 0.000000017 0.000000823 0.000000326 48 1 -0.000000002 0.000005516 0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001979 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 0.000000111 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= 4.50D-11 DEPred=-5.08D-11 R=-8.87D-01 Trust test=-8.87D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.03033699D-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: 0.45945 0.54055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 0.00000 -0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 -0.00000 0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 -0.00000 0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 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 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.227258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591600 2.605002 2 9 0 -3.552945 -0.920472 1.743590 3 9 0 -6.929921 -0.948429 -1.487241 4 8 0 -0.781897 0.294421 -1.226485 5 7 0 -2.161063 1.985834 0.795440 6 7 0 1.557127 -1.052894 0.243440 7 7 0 -1.950200 2.721890 -0.316268 8 7 0 -3.767429 3.465809 0.787349 9 7 0 8.635623 0.817374 -1.739857 10 6 0 -1.499676 -0.194217 -0.122506 11 6 0 -0.867837 -1.558417 0.270550 12 6 0 -1.360728 0.809225 1.041904 13 6 0 -2.968095 -0.399478 -0.485019 14 6 0 -0.773105 -2.485079 -0.938214 15 6 0 0.485781 -1.379684 0.890910 16 6 0 -3.928624 -0.755506 0.453829 17 6 0 -3.409840 -0.237378 -1.795166 18 6 0 2.648444 -0.944544 1.073023 19 6 0 -5.262025 -0.945834 0.152872 20 6 0 -4.739057 -0.419179 -2.150580 21 6 0 -3.254305 2.433106 1.428338 22 6 0 2.387834 -1.199236 2.391995 23 6 0 -5.642915 -0.770320 -1.165507 24 6 0 3.942553 -0.573192 0.491530 25 6 0 -2.938437 3.596717 -0.272024 26 6 0 5.117091 -0.565989 1.250335 27 6 0 4.007939 -0.215510 -0.858627 28 6 0 6.324078 -0.208052 0.682065 29 6 0 5.210742 0.143236 -1.437247 30 6 0 6.377874 0.149741 -0.668849 31 6 0 7.623606 0.518299 -1.260309 32 1 0 -1.528118 -1.995593 1.020875 33 1 0 -0.314396 1.100781 1.115780 34 1 0 -1.681955 0.381174 1.986604 35 1 0 -0.089567 -2.061793 -1.669588 36 1 0 -1.750878 -2.614191 -1.399436 37 1 0 -0.400396 -3.461558 -0.634121 38 1 0 -1.004133 1.236132 -1.314549 39 1 0 -2.679873 0.031777 -2.543813 40 1 0 -5.973354 -1.216784 0.917383 41 1 0 -5.075833 -0.292616 -3.168448 42 1 0 -3.625318 1.984696 2.334761 43 1 0 3.061754 -1.176688 3.230775 44 1 0 -3.056511 4.353976 -1.028570 45 1 0 5.093231 -0.849695 2.293134 46 1 0 3.098806 -0.222867 -1.441286 47 1 0 7.227960 -0.206418 1.273761 48 1 0 5.254359 0.419838 -2.480757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532001 4.239813 6.277808 0.000000 5 N 4.945811 3.359008 6.046696 2.975089 0.000000 6 N 2.557870 5.327365 8.662341 3.073592 4.833581 7 N 5.861018 4.480916 6.296034 2.843595 1.349866 8 N 7.011074 4.494426 5.887327 4.798607 2.184217 9 N 9.332588 12.795144 15.667420 9.445990 11.151747 10 C 3.792990 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549685 2.879242 6.364106 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410545 2.824993 14 C 3.953196 4.167443 6.369388 2.794423 4.992098 15 C 1.745063 4.153221 7.799630 2.982113 4.282711 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194916 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237585 9.914638 4.311614 5.638752 19 C 6.511298 2.334947 2.339200 4.848959 4.315499 20 C 7.345606 4.101551 2.349470 4.125808 4.594472 21 C 5.787847 3.381576 5.783212 4.211277 1.340071 22 C 1.711849 5.982558 10.096135 5.037024 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607283 11.057442 5.101447 6.625338 25 C 6.977946 4.984507 6.169850 4.057933 2.082963 26 C 4.699757 8.691288 12.360060 6.455463 7.725947 27 C 4.959938 8.027171 10.980397 4.830930 6.755623 28 C 6.070184 9.959416 13.450745 7.374953 8.764908 29 C 6.275321 9.383571 12.189747 5.998250 7.919821 30 C 6.752024 10.275524 13.378085 7.182912 8.856006 31 C 8.175699 11.662280 14.629010 8.408552 10.105420 32 H 2.792025 2.403773 6.047039 3.294182 4.037722 33 H 3.250908 3.868825 7.398659 2.520908 2.072708 34 H 3.180728 2.292148 6.432464 3.337899 2.055079 35 H 4.378754 4.994736 6.932768 2.495477 5.172112 36 H 4.823064 3.999343 5.441044 3.070645 5.113312 37 H 3.908747 4.695657 7.048286 3.821494 5.900650 38 H 5.136567 4.527648 6.317998 0.971577 2.520436 39 H 6.388158 4.477819 4.487767 2.325220 3.903603 40 H 6.927743 2.574645 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422143 42 H 5.645997 2.965589 5.842202 4.860509 2.124512 43 H 2.444681 6.784660 11.051939 6.066711 6.573448 44 H 7.932843 5.979224 6.582490 4.657577 3.120407 45 H 4.431689 8.663912 12.603855 6.943619 7.931462 46 H 4.881841 7.407826 10.055045 3.920917 6.127604 47 H 6.771004 10.814737 14.443660 8.405943 9.653420 48 H 7.094602 9.859521 12.301053 6.166467 8.256773 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585281 10.849582 12.932002 0.000000 10 C 3.196136 2.957059 4.400719 10.313265 0.000000 11 C 2.477244 4.453863 5.823878 10.000094 1.553948 12 C 3.552310 2.418759 3.593668 10.376189 1.543390 13 C 4.629820 3.287480 4.147083 11.734633 1.526369 14 C 2.979503 5.374467 6.881614 10.003649 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497833 4.074248 4.237537 12.850935 2.558710 17 C 5.430629 3.615932 4.528891 12.091680 2.539367 18 C 1.375108 6.043211 7.790780 6.845653 4.381687 19 C 6.820593 4.963918 4.700955 14.136334 3.846561 20 C 6.765712 4.583530 4.966752 13.437999 3.828483 21 C 6.058552 2.197211 1.319333 12.410416 3.519470 22 C 2.308199 6.444258 7.888270 7.757177 4.737670 23 C 7.342041 5.152949 5.027513 14.378014 4.311168 24 C 2.445797 6.799606 8.708895 5.379374 5.489856 25 C 6.488041 1.320565 1.351530 11.993255 4.057533 26 C 3.731522 7.950534 9.767520 4.820271 6.767903 27 C 2.814648 6.664975 8.758863 4.822746 5.556631 28 C 4.861067 8.834303 10.739965 3.501492 7.865027 29 C 4.195752 7.693188 9.828319 3.503691 6.846322 30 C 5.051555 8.723364 10.772372 2.586546 7.903961 31 C 6.444539 9.869386 11.943048 1.159134 9.221527 32 H 3.318407 4.921458 5.907280 10.901195 2.133795 33 H 2.983603 2.711939 4.198173 9.398821 2.148316 34 H 3.948015 3.294560 3.911826 10.978580 2.193774 35 H 2.718299 5.308206 7.079378 9.188225 2.805300 36 H 4.009936 5.448554 6.768671 10.943991 2.747713 37 H 3.225472 6.382629 7.832362 10.058904 3.485065 38 H 3.771871 2.024620 4.126165 9.658216 1.926766 39 H 5.186276 3.568066 4.906322 11.371190 2.703085 40 H 7.562354 5.763751 5.177808 14.987359 4.705402 41 H 7.497677 5.195360 5.611240 13.830292 4.698548 42 H 6.360685 3.221403 2.146713 12.972889 3.912055 43 H 3.347149 7.273246 8.611669 7.729909 5.745989 44 H 7.220658 2.096426 2.142850 12.235991 4.891906 45 H 4.092257 8.317157 9.970067 5.620736 7.052048 46 H 2.429819 5.952287 8.106684 5.641594 4.783936 47 H 5.825499 9.764312 11.602604 3.480167 8.838628 48 H 4.822833 7.867028 10.067329 3.484238 7.180209 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858304 4.479689 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376086 5.854067 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869306 5.811213 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430217 5.995454 5.367909 22 C 3.902427 4.461881 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167892 6.493157 24 C 4.915216 5.508064 6.981466 5.285538 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151606 26 C 6.145263 6.625465 8.270998 6.570164 4.715964 27 C 5.181856 5.786595 6.988453 5.292982 4.101436 28 C 7.329152 7.760192 9.367134 7.627592 5.958360 29 C 6.539213 7.055065 8.251948 6.554654 5.483143 30 C 7.503373 7.952833 9.363897 7.625702 6.284008 31 C 8.874733 9.279174 10.659621 8.923496 7.692765 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000041 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421214 2.687096 3.747320 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879643 40 H 5.157656 5.039498 3.415598 5.665192 6.461243 41 H 5.579981 5.722161 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750652 6.231081 5.504988 43 H 4.934606 5.319150 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007645 45 H 6.334624 6.780204 8.538489 6.894199 4.845174 46 H 4.521983 5.207580 6.144341 4.512469 3.688532 47 H 8.268994 8.651638 10.348435 8.608262 6.854204 48 H 6.997462 7.504675 8.500764 6.866462 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188874 6.810082 4.132190 4.811308 22 C 6.622011 7.215990 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707102 1.466546 9.218340 9.076057 25 C 4.522076 4.152405 7.324305 5.119997 4.785251 26 C 9.082693 9.060442 2.503790 10.443886 10.427436 27 C 8.062455 7.476699 2.472042 9.353541 8.844239 28 C 10.269844 10.044237 3.769026 11.621624 11.421971 29 C 9.376136 8.636400 3.748345 10.648633 9.991179 30 C 10.406911 9.859909 4.259135 11.720186 11.229664 31 C 11.747973 11.072220 5.686527 13.045315 12.430080 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600501 5.440115 5.705875 34 H 2.947705 4.203568 4.620013 4.235614 5.206028 35 H 4.577516 3.790576 4.033220 5.596520 4.954522 36 H 3.410555 2.925405 5.315525 4.185836 3.783055 37 H 4.577636 4.560714 4.306404 5.530249 5.511778 38 H 3.955557 2.861757 4.878234 5.004392 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337454 4.694715 7.037935 4.003430 5.209349 43 H 7.533539 8.247661 2.209210 8.877616 9.507127 44 H 5.391187 4.668302 8.064584 5.860724 5.183906 45 H 9.207919 9.454699 2.733980 10.574558 10.798417 46 H 7.297941 6.518275 2.654316 8.542102 7.872340 47 H 11.200141 11.071678 4.642962 12.561960 12.449132 48 H 9.711870 8.716095 4.613208 10.926820 10.034009 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855584 2.533940 9.729636 0.000000 25 C 2.084465 7.646393 5.213782 8.082028 0.000000 26 C 8.894185 3.025431 11.029767 1.398348 9.194413 27 C 8.061362 3.762845 9.671658 1.398261 7.945396 28 C 9.963837 4.404580 12.121823 2.416877 10.058864 29 C 9.225622 4.943089 10.895425 2.416971 8.927116 30 C 10.118835 5.206624 12.066174 2.792830 9.941468 31 C 11.367684 6.610791 13.329295 4.220242 11.045819 32 H 4.770652 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771054 6.090846 4.616653 3.878310 34 H 2.644687 4.384658 5.191430 5.897555 4.125514 35 H 6.310058 4.835078 5.723781 4.810858 6.487525 36 H 5.977609 5.788436 4.313065 6.336922 6.423140 37 H 6.866265 4.695711 5.916852 5.335818 7.509461 38 H 3.744256 5.583451 5.056319 5.568237 3.225020 39 H 4.677002 7.180478 3.364923 7.309981 4.235172 40 H 4.579957 8.490245 2.155678 9.945892 5.813364 41 H 5.646058 9.351301 2.135780 9.736809 5.299495 42 H 1.077184 6.804315 4.890059 8.198351 3.140979 43 H 7.494798 1.076210 9.760312 2.939980 8.429549 44 H 3.124942 8.495842 5.741659 8.693364 1.076915 45 H 9.011437 2.729674 11.279774 2.155525 9.531962 46 H 7.459957 4.019057 8.763187 2.137852 7.239110 47 H 10.810590 5.065861 13.112110 3.397103 10.963983 48 H 9.577663 5.880653 11.040695 3.397269 9.060517 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485265 8.364349 33 H 5.683070 4.930871 6.780154 6.161330 6.991128 34 H 6.904074 6.389544 8.132993 7.699912 8.489161 35 H 6.154077 4.566834 7.078239 5.745381 6.907978 36 H 7.641035 6.261798 8.679117 7.487922 8.616826 37 H 6.509850 5.479110 7.585262 6.717471 7.680340 38 H 6.877183 5.237938 7.731417 6.311429 7.489406 39 H 8.691693 6.901292 9.567390 7.968608 9.250524 40 H 11.114511 10.187393 12.340979 11.509906 12.527425 41 H 11.112879 9.373161 12.032937 10.440338 11.731628 42 H 9.171243 8.561849 10.321339 9.782381 10.604367 43 H 2.918820 4.306082 4.251698 5.305731 5.288019 44 H 9.808529 8.415197 10.570422 9.286809 10.335019 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306441 3.327109 0.000000 34 H 9.856709 2.570082 1.773805 0.000000 35 H 8.143551 3.051623 4.220272 4.676701 0.000000 36 H 9.884979 2.508026 4.710712 4.521309 1.771463 37 H 8.978640 2.481899 4.887175 4.824643 1.768657 38 H 8.657719 4.021543 2.529932 3.476781 3.440754 39 H 10.394507 4.259551 4.486745 4.652161 3.443398 40 H 13.879128 4.514131 6.118356 4.702426 6.482701 41 H 12.867569 5.747769 6.554956 6.208620 5.499038 42 H 11.900132 4.686922 3.637228 2.543453 6.701523 43 H 6.622183 5.159573 4.588949 5.145646 5.893029 44 H 11.350375 6.844942 4.764526 5.173377 7.097587 45 H 4.571779 6.839151 5.867959 6.892905 6.635792 46 H 4.588670 5.532922 4.465488 5.913626 3.687749 47 H 2.665195 8.940582 7.656426 8.957678 8.102587 48 H 2.666931 8.006106 6.664068 8.250532 5.947607 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028824 4.587628 2.402013 0.000000 40 H 5.014948 6.205162 5.974234 4.938198 0.000000 41 H 4.424301 6.190696 4.727870 2.497203 4.284116 42 H 6.213494 6.991141 4.555044 5.339312 4.215650 43 H 6.831303 5.669615 6.558437 8.232408 9.326659 44 H 7.099124 8.263964 3.743660 4.595566 6.582406 45 H 7.974355 6.750598 7.385383 9.197510 11.157811 46 H 5.407367 4.835809 4.356472 5.888425 9.426308 47 H 9.672791 8.510450 8.749151 10.620535 13.244718 48 H 7.710249 7.102926 6.418341 7.943967 11.844300 41 42 43 44 45 41 H 0.000000 42 H 6.129882 0.000000 43 H 10.389994 7.450780 0.000000 44 H 5.499778 4.153195 9.282426 0.000000 45 H 11.556343 9.167802 2.261193 10.224001 0.000000 46 H 8.355399 8.021578 4.768574 7.681520 4.279781 47 H 13.081437 11.122965 4.704105 11.483391 2.451529 48 H 10.377542 10.221872 6.322817 9.308966 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684209926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285880608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1508 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000350 -0.000003518 -0.000001978 2 9 0.000000202 -0.000003789 -0.000001384 3 9 0.000000432 -0.000000412 -0.000001650 4 8 -0.000000029 0.000001468 0.000000500 5 7 -0.000000889 -0.000001906 0.000002869 6 7 0.000000374 0.000000190 -0.000001212 7 7 -0.000001000 -0.000000277 0.000003901 8 7 -0.000001421 -0.000002557 0.000004870 9 7 -0.000000225 0.000005638 0.000001892 10 6 0.000000029 -0.000000379 -0.000000191 11 6 0.000000476 -0.000000731 -0.000002190 12 6 -0.000000440 -0.000001971 0.000001236 13 6 0.000000160 -0.000000390 -0.000000608 14 6 0.000000953 0.000001086 -0.000003449 15 6 0.000000528 -0.000001016 -0.000001848 16 6 0.000000155 -0.000002097 -0.000001180 17 6 0.000000170 0.000001314 -0.000000431 18 6 0.000000111 -0.000000587 -0.000001165 19 6 0.000000294 -0.000002147 -0.000001580 20 6 0.000000244 0.000001328 -0.000000743 21 6 -0.000000975 -0.000003247 0.000003446 22 6 0.000000258 -0.000002504 -0.000001362 23 6 0.000000311 -0.000000415 -0.000001274 24 6 0.000000167 0.000000752 -0.000000425 25 6 -0.000001274 -0.000000675 0.000005099 26 6 0.000000067 0.000000094 -0.000000313 27 6 0.000000092 0.000002682 0.000000123 28 6 0.000000013 0.000001370 0.000000210 29 6 0.000000056 0.000003953 0.000000746 30 6 -0.000000028 0.000003308 0.000000752 31 6 -0.000000251 0.000004568 0.000001451 32 1 0.000000596 -0.000002035 -0.000002769 33 1 -0.000000501 -0.000001720 0.000001700 34 1 -0.000000308 -0.000003452 0.000000589 35 1 0.000000814 0.000002344 -0.000002778 36 1 0.000001007 0.000001357 -0.000003692 37 1 0.000001271 0.000000760 -0.000004814 38 1 -0.000000419 0.000001517 0.000001849 39 1 0.000000119 0.000002656 0.000000024 40 1 0.000000356 -0.000003499 -0.000001988 41 1 0.000000276 0.000002669 -0.000000607 42 1 -0.000000920 -0.000004663 0.000002730 43 1 0.000000180 -0.000003492 -0.000001311 44 1 -0.000001574 0.000000359 0.000006163 45 1 0.000000120 -0.000001406 -0.000000719 46 1 0.000000156 0.000003185 0.000000058 47 1 -0.000000053 0.000000833 0.000000339 48 1 -0.000000031 0.000005456 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001973 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 0.000000022 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -7.91D-11 DEPred=-5.23D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.09922754D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 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0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12929 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.896378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591589 2.605002 2 9 0 -3.552948 -0.920483 1.743586 3 9 0 -6.929917 -0.948433 -1.487253 4 8 0 -0.781897 0.294433 -1.226477 5 7 0 -2.161073 1.985833 0.795451 6 7 0 1.557129 -1.052891 0.243438 7 7 0 -1.950207 2.721896 -0.316252 8 7 0 -3.767444 3.465803 0.787360 9 7 0 8.635632 0.817347 -1.739865 10 6 0 -1.499677 -0.194212 -0.122502 11 6 0 -0.867835 -1.558412 0.270549 12 6 0 -1.360735 0.809226 1.041913 13 6 0 -2.968094 -0.399475 -0.485020 14 6 0 -0.773102 -2.485070 -0.938218 15 6 0 0.485783 -1.379678 0.890909 16 6 0 -3.928625 -0.755512 0.453825 17 6 0 -3.409837 -0.237370 -1.795167 18 6 0 2.648446 -0.944539 1.073021 19 6 0 -5.262024 -0.945843 0.152864 20 6 0 -4.739053 -0.419173 -2.150584 21 6 0 -3.254319 2.433099 1.428346 22 6 0 2.387836 -1.199225 2.391995 23 6 0 -5.642912 -0.770322 -1.165515 24 6 0 3.942556 -0.573191 0.491527 25 6 0 -2.938447 3.596719 -0.272008 26 6 0 5.117090 -0.565966 1.250338 27 6 0 4.007948 -0.215538 -0.858637 28 6 0 6.324078 -0.208035 0.682067 29 6 0 5.210752 0.143201 -1.437258 30 6 0 6.377880 0.149728 -0.668855 31 6 0 7.623613 0.518279 -1.260316 32 1 0 -1.528115 -1.995591 1.020874 33 1 0 -0.314405 1.100784 1.115794 34 1 0 -1.681965 0.381170 1.986610 35 1 0 -0.089565 -2.061780 -1.669590 36 1 0 -1.750875 -2.614182 -1.399439 37 1 0 -0.400390 -3.461548 -0.634128 38 1 0 -1.004134 1.236143 -1.314537 39 1 0 -2.679870 0.031791 -2.543811 40 1 0 -5.973354 -1.216798 0.917372 41 1 0 -5.075828 -0.292605 -3.168452 42 1 0 -3.625336 1.984682 2.334765 43 1 0 3.061755 -1.176676 3.230775 44 1 0 -3.056520 4.353982 -1.028551 45 1 0 5.093226 -0.849647 2.293143 46 1 0 3.098818 -0.222912 -1.441300 47 1 0 7.227957 -0.206383 1.273768 48 1 0 5.254373 0.419780 -2.480775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712903 4.673651 0.000000 4 O 4.531995 4.239813 6.277808 0.000000 5 N 4.945806 3.359010 6.046695 2.975090 0.000000 6 N 2.557870 5.327369 8.662341 3.073593 4.833590 7 N 5.861011 4.480919 6.296037 2.843596 1.349866 8 N 7.011070 4.494428 5.887324 4.798606 2.184216 9 N 9.332588 12.795154 15.667422 9.445997 11.151773 10 C 3.792987 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809155 12 C 3.549680 2.879242 6.364105 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953198 4.167439 6.369385 2.794424 4.992098 15 C 1.745063 4.153223 7.799630 2.982111 4.282713 16 C 5.203665 1.353452 3.579491 3.718561 3.279622 17 C 6.194915 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237589 9.914639 4.311612 5.638759 19 C 6.511299 2.334947 2.339200 4.848959 4.315500 20 C 7.345607 4.101550 2.349470 4.125808 4.594471 21 C 5.787843 3.381577 5.783208 4.211277 1.340071 22 C 1.711849 5.982561 10.096137 5.037019 5.778072 23 C 7.454661 3.585158 1.338515 4.976634 4.854377 24 C 3.973771 7.607289 11.057443 5.101447 6.625351 25 C 6.977939 4.984510 6.169851 4.057933 2.082963 26 C 4.699757 8.691291 12.360059 6.455459 7.725948 27 C 4.959939 8.027182 10.980400 4.830941 6.755654 28 C 6.070184 9.959420 13.450745 7.374951 8.764914 29 C 6.275321 9.383583 12.189750 5.998261 7.919854 30 C 6.752024 10.275533 13.378087 7.182917 8.856027 31 C 8.175699 11.662289 14.629012 8.408558 10.105443 32 H 2.792026 2.403772 6.047041 3.294182 4.037721 33 H 3.250899 3.868825 7.398658 2.520910 2.072708 34 H 3.180726 2.292147 6.432462 3.337899 2.055078 35 H 4.378756 4.994732 6.932763 2.495478 5.172112 36 H 4.823066 3.999336 5.441039 3.070648 5.113311 37 H 3.908752 4.695653 7.048283 3.821495 5.900650 38 H 5.136559 4.527649 6.317999 0.971577 2.520436 39 H 6.388157 4.477819 4.487767 2.325221 3.903601 40 H 6.927746 2.574645 2.601779 5.816454 4.980482 41 H 8.293885 5.180879 2.587313 4.749076 5.422141 42 H 5.645996 2.965588 5.842194 4.860508 2.124512 43 H 2.444681 6.784664 11.051941 6.066706 6.573447 44 H 7.932836 5.979228 6.582494 4.657577 3.120407 45 H 4.431688 8.663911 12.603853 6.943610 7.931449 46 H 4.881843 7.407840 10.055050 3.920937 6.127648 47 H 6.771003 10.814739 14.443659 8.405939 9.653419 48 H 7.094603 9.859535 12.301058 6.166484 8.256817 6 7 8 9 10 6 N 0.000000 7 N 5.183018 0.000000 8 N 7.004678 2.252489 0.000000 9 N 7.585281 10.849606 12.932032 0.000000 10 C 3.196139 2.957060 4.400719 10.313273 0.000000 11 C 2.477244 4.453863 5.823878 10.000094 1.553948 12 C 3.552319 2.418759 3.593667 10.376209 1.543390 13 C 4.629822 3.287482 4.147082 11.734639 1.526369 14 C 2.979500 5.374469 6.881612 10.003643 2.537978 15 C 1.293751 4.920792 6.448205 8.841263 2.524754 16 C 5.497835 4.074251 4.237537 12.850942 2.558710 17 C 5.430630 3.615933 4.528887 12.091683 2.539367 18 C 1.375108 6.043214 7.790787 6.845653 4.381688 19 C 6.820595 4.963921 4.700955 14.136340 3.846561 20 C 6.765712 4.583531 4.966748 13.438001 3.828483 21 C 6.058561 2.197211 1.319333 12.410445 3.519469 22 C 2.308199 6.444254 7.888270 7.757177 4.737668 23 C 7.342042 5.152952 5.027510 14.378017 4.311168 24 C 2.445797 6.799615 8.708909 5.379374 5.489860 25 C 6.488048 1.320565 1.351530 11.993282 4.057533 26 C 3.731523 7.950530 9.767520 4.820270 6.767902 27 C 2.814647 6.665006 8.758898 4.822746 5.556643 28 C 4.861068 8.834304 10.739972 3.501491 7.865028 29 C 4.195752 7.693221 9.828357 3.503691 6.846334 30 C 5.051555 8.723383 10.772396 2.586546 7.903968 31 C 6.444539 9.869408 11.943075 1.159134 9.221534 32 H 3.318406 4.921459 5.907279 10.901195 2.133795 33 H 2.983615 2.711938 4.198174 9.398845 2.148316 34 H 3.948026 3.294560 3.911826 10.978601 2.193774 35 H 2.718297 5.308208 7.079376 9.188220 2.805300 36 H 4.009934 5.448556 6.768668 10.943985 2.747713 37 H 3.225466 6.382630 7.832361 10.058891 3.485065 38 H 3.771873 2.024621 4.126165 9.658228 1.926766 39 H 5.186275 3.568066 4.906318 11.371192 2.703085 40 H 7.562356 5.763754 5.177809 14.987366 4.705402 41 H 7.497676 5.195361 5.611235 13.830292 4.698548 42 H 6.360695 3.221403 2.146713 12.972919 3.912054 43 H 3.347149 7.273240 8.611669 7.729909 5.745987 44 H 7.220664 2.096426 2.142850 12.236019 4.891907 45 H 4.092259 8.317139 9.970053 5.620736 7.052043 46 H 2.429817 5.952334 8.106732 5.641594 4.783954 47 H 5.825500 9.764306 11.602602 3.480166 8.838626 48 H 4.822832 7.867075 10.067380 3.484238 7.180225 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888266 3.061549 0.000000 15 C 1.499691 2.867705 3.844899 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858300 4.479690 17 C 3.531871 3.652835 1.392085 3.569158 4.867826 18 C 3.658556 4.376093 5.854068 4.257383 2.213509 19 C 4.438241 4.369293 2.442852 4.869302 5.811214 20 C 4.705963 4.807706 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430214 5.995452 5.367911 22 C 3.902427 4.461881 6.132112 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167889 6.493157 24 C 4.915217 5.508076 6.981469 5.285535 3.572003 25 C 5.581862 3.462035 4.001978 6.490047 6.151606 26 C 6.145263 6.625467 8.270997 6.570167 4.715965 27 C 5.181856 5.786621 6.988461 5.292971 4.101436 28 C 7.329153 7.760198 9.367135 7.627593 5.958360 29 C 6.539213 7.055092 8.251956 6.554643 5.483143 30 C 7.503373 7.952851 9.363902 7.625697 6.284008 31 C 8.874733 9.279193 10.659626 8.923490 7.692765 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157849 2.616021 34 H 2.714709 1.085759 2.893525 4.194756 3.000046 35 H 2.150169 4.148589 3.528795 1.086877 2.711539 36 H 2.164087 4.222811 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687097 3.747321 3.731805 39 H 3.705785 3.898966 2.123131 3.542356 4.879642 40 H 5.157655 5.039498 3.415598 5.665187 6.461245 41 H 5.579982 5.722160 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750648 6.231078 5.504992 43 H 4.934606 5.319149 7.125325 5.813649 3.485945 44 H 6.436956 4.441599 4.785248 7.210741 7.007645 45 H 6.334625 6.780195 8.538485 6.894208 4.845175 46 H 4.521982 5.207617 6.144353 4.512451 3.688531 47 H 8.268995 8.651639 10.348434 8.608266 6.854204 48 H 6.997461 7.504709 8.500776 6.866447 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608858 6.740133 0.000000 19 C 1.380129 2.779812 7.963807 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188869 6.810090 4.132188 4.811303 22 C 6.622013 7.215989 1.368383 7.974852 8.487405 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873383 7.707103 1.466546 9.218343 9.076057 25 C 4.522079 4.152404 7.324310 5.119999 4.785251 26 C 9.082694 9.060440 2.503790 10.443886 10.427434 27 C 8.062463 7.476704 2.472042 9.353548 8.844242 28 C 10.269847 10.044235 3.769026 11.621626 11.421969 29 C 9.376145 8.636405 3.748345 10.648640 9.991182 30 C 10.406917 9.859911 4.259135 11.720190 11.229665 31 C 11.747980 11.072222 5.686527 13.045320 12.430081 32 H 2.760759 3.816059 4.307098 3.974606 4.780519 33 H 4.116628 4.454891 3.600508 5.440115 5.705875 34 H 2.947703 4.203566 4.620023 4.235612 5.206026 35 H 4.577511 3.790573 4.033219 5.596515 4.954518 36 H 3.410548 2.925405 5.315524 4.185830 3.783054 37 H 4.577632 4.560714 4.306401 5.530246 5.511777 38 H 3.955558 2.861758 4.878232 5.004394 4.169973 39 H 3.341415 1.079707 6.513497 3.859448 2.144349 40 H 2.146760 3.858596 8.627502 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337451 4.694709 7.037945 4.003425 5.209342 43 H 7.533541 8.247660 2.209211 8.877619 9.507126 44 H 5.391190 4.668302 8.064587 5.860728 5.183907 45 H 9.207917 9.454694 2.733981 10.574557 10.798414 46 H 7.297953 6.518284 2.654316 8.542111 7.872346 47 H 11.200142 11.071675 4.642962 12.561961 12.449129 48 H 9.711881 8.716103 4.613208 10.926829 10.034014 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763968 8.793903 0.000000 24 C 7.855598 2.533940 9.729638 0.000000 25 C 2.084465 7.646390 5.213783 8.082039 0.000000 26 C 8.894187 3.025430 11.029766 1.398348 9.194410 27 C 8.061395 3.762846 9.671662 1.398261 7.945429 28 C 9.963846 4.404579 12.121823 2.416877 10.058867 29 C 9.225657 4.943090 10.895430 2.416971 8.927152 30 C 10.118859 5.206624 12.066176 2.792830 9.941489 31 C 11.367711 6.610791 13.329297 4.220242 11.045844 32 H 4.770651 4.224789 4.818001 5.677294 5.910543 33 H 3.242815 3.771052 6.090845 4.616667 3.878310 34 H 2.644687 4.384662 5.191428 5.897569 4.125513 35 H 6.310056 4.835079 5.723776 4.810855 6.487525 36 H 5.977605 5.788437 4.313061 6.336920 6.423140 37 H 6.866264 4.695713 5.916850 5.335812 7.509461 38 H 3.744255 5.583444 5.056320 5.568240 3.225021 39 H 4.676997 7.180475 3.364923 7.309980 4.235170 40 H 4.579956 8.490248 2.155678 9.945896 5.813367 41 H 5.646053 9.351300 2.135780 9.736808 5.299493 42 H 1.077184 6.804320 4.890053 8.198368 3.140979 43 H 7.494800 1.076210 9.760313 2.939980 8.429545 44 H 3.124942 8.495837 5.741662 8.693373 1.076915 45 H 9.011426 2.729673 11.279772 2.155525 9.531944 46 H 7.460002 4.019059 8.763194 2.137852 7.239158 47 H 10.810591 5.065860 13.112109 3.397103 10.963977 48 H 9.577710 5.880654 11.040701 3.397269 9.060568 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111394 8.060216 7.485263 8.364349 33 H 5.683071 4.930904 6.780161 6.161363 6.991149 34 H 6.904080 6.389569 8.133002 7.699938 8.489179 35 H 6.154080 4.566823 7.078240 5.745370 6.907973 36 H 7.641038 6.261789 8.679118 7.487913 8.616822 37 H 6.509854 5.479090 7.585261 6.717451 7.680330 38 H 6.877177 5.237956 7.731414 6.311449 7.489415 39 H 8.691690 6.901296 9.567387 7.968612 9.250525 40 H 11.114513 10.187400 12.340981 11.509913 12.527430 41 H 11.112876 9.373162 12.032935 10.440339 11.731627 42 H 9.171249 8.561881 10.321350 9.782416 10.604392 43 H 2.918818 4.306083 4.251697 5.305732 5.288019 44 H 9.808523 8.415229 10.570423 9.286845 10.335039 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306464 3.327107 0.000000 34 H 9.856729 2.570079 1.773805 0.000000 35 H 8.143546 3.051623 4.220276 4.676702 0.000000 36 H 9.884973 2.508026 4.710713 4.521306 1.771463 37 H 8.978628 2.481899 4.887177 4.824643 1.768657 38 H 8.657730 4.021543 2.529932 3.476781 3.440755 39 H 10.394508 4.259554 4.486745 4.652160 3.443396 40 H 13.879133 4.514132 6.118355 4.702424 6.482695 41 H 12.867569 5.747772 6.554956 6.208618 5.499034 42 H 11.900160 4.686920 3.637229 2.543453 6.701521 43 H 6.622184 5.159573 4.588946 5.145650 5.893030 44 H 11.350400 6.844943 4.764526 5.173377 7.097588 45 H 4.571778 6.839153 5.867947 6.892901 6.635801 46 H 4.588670 5.532920 4.465534 5.913660 3.687728 47 H 2.665194 8.940583 7.656426 8.957682 8.102592 48 H 2.666931 8.006104 6.664110 8.250564 5.947591 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922988 4.784952 0.000000 39 H 3.028827 4.587629 2.402014 0.000000 40 H 5.014940 6.205158 5.974236 4.938198 0.000000 41 H 4.424301 6.190697 4.727871 2.497203 4.284116 42 H 6.213488 6.991139 4.555043 5.339306 4.215645 43 H 6.831304 5.669617 6.558430 8.232405 9.326663 44 H 7.099125 8.263965 3.743661 4.595564 6.582411 45 H 7.974363 6.750612 7.385369 9.197504 11.157811 46 H 5.407351 4.835778 4.356504 5.888433 9.426317 47 H 9.672795 8.510455 8.749144 10.620531 13.244719 48 H 7.710234 7.102898 6.418369 7.943974 11.844309 41 42 43 44 45 41 H 0.000000 42 H 6.129875 0.000000 43 H 10.389993 7.450786 0.000000 44 H 5.499778 4.153195 9.282420 0.000000 45 H 11.556339 9.167795 2.261188 10.223979 0.000000 46 H 8.355402 8.021620 4.768577 7.681569 4.279781 47 H 13.081433 11.122970 4.704103 11.483382 2.451529 48 H 10.377545 10.221916 6.322819 9.309019 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3680465442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3282136140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000351 -0.000003344 -0.000002171 2 9 0.000000182 -0.000003811 -0.000001310 3 9 0.000000424 -0.000000414 -0.000001634 4 8 -0.000000089 0.000001540 0.000000537 5 7 -0.000000650 -0.000001910 0.000002692 6 7 0.000000283 0.000000244 -0.000001254 7 7 -0.000001100 -0.000000223 0.000003835 8 7 -0.000001376 -0.000002418 0.000004833 9 7 -0.000000150 0.000005684 0.000001830 10 6 0.000000027 -0.000000393 -0.000000174 11 6 0.000000570 -0.000000710 -0.000002136 12 6 -0.000000375 -0.000002051 0.000001240 13 6 0.000000205 -0.000000333 -0.000000703 14 6 0.000000926 0.000001052 -0.000003452 15 6 0.000000302 -0.000001213 -0.000001713 16 6 0.000000210 -0.000002091 -0.000001170 17 6 0.000000103 0.000001293 -0.000000450 18 6 0.000000310 -0.000000524 -0.000000959 19 6 0.000000241 -0.000002154 -0.000001518 20 6 0.000000285 0.000001329 -0.000000710 21 6 -0.000001152 -0.000003194 0.000003535 22 6 0.000000284 -0.000002618 -0.000001403 23 6 0.000000328 -0.000000374 -0.000001471 24 6 0.000000174 0.000000748 -0.000000375 25 6 -0.000001240 -0.000000825 0.000005118 26 6 0.000000105 0.000000064 -0.000000332 27 6 0.000000105 0.000002722 0.000000109 28 6 -0.000000009 0.000001337 0.000000218 29 6 0.000000070 0.000003989 0.000000729 30 6 0.000000033 0.000003319 0.000000734 31 6 -0.000000371 0.000004521 0.000001560 32 1 0.000000615 -0.000002021 -0.000002799 33 1 -0.000000541 -0.000001693 0.000001691 34 1 -0.000000292 -0.000003462 0.000000600 35 1 0.000000827 0.000002348 -0.000002801 36 1 0.000001017 0.000001351 -0.000003693 37 1 0.000001274 0.000000760 -0.000004820 38 1 -0.000000417 0.000001477 0.000001864 39 1 0.000000107 0.000002636 0.000000048 40 1 0.000000325 -0.000003500 -0.000001954 41 1 0.000000289 0.000002654 -0.000000562 42 1 -0.000000932 -0.000004693 0.000002801 43 1 0.000000183 -0.000003499 -0.000001337 44 1 -0.000001573 0.000000330 0.000006192 45 1 0.000000119 -0.000001443 -0.000000749 46 1 0.000000114 0.000003218 0.000000034 47 1 -0.000000069 0.000000803 0.000000322 48 1 -0.000000048 0.000005494 0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000052 Search for a local minimum. Step number 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= 2.73D-12 DEPred=-2.90D-12 R=-9.42D-01 Trust test=-9.42D-01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.26146155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10872 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00001 -0.00001 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00001 -0.00001 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 0.00000 0.00000 -0.00001 -0.00001 1.32970 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 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0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.889568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591626 2.605003 2 9 0 -3.552939 -0.920435 1.743603 3 9 0 -6.929930 -0.948417 -1.487213 4 8 0 -0.781897 0.294392 -1.226504 5 7 0 -2.161038 1.985835 0.795412 6 7 0 1.557120 -1.052903 0.243444 7 7 0 -1.950184 2.721874 -0.316310 8 7 0 -3.767393 3.465822 0.787320 9 7 0 8.635600 0.817442 -1.739836 10 6 0 -1.499672 -0.194230 -0.122514 11 6 0 -0.867842 -1.558430 0.270553 12 6 0 -1.360708 0.809225 1.041883 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773114 -2.485102 -0.938204 15 6 0 0.485776 -1.379700 0.890913 16 6 0 -3.928623 -0.755487 0.453842 17 6 0 -3.409844 -0.237403 -1.795166 18 6 0 2.648438 -0.944559 1.073027 19 6 0 -5.262026 -0.945809 0.152893 20 6 0 -4.739064 -0.419199 -2.150571 21 6 0 -3.254268 2.433125 1.428318 22 6 0 2.387831 -1.199262 2.391998 23 6 0 -5.642921 -0.770314 -1.165487 24 6 0 3.942545 -0.573194 0.491536 25 6 0 -2.938415 3.596708 -0.272066 26 6 0 5.117094 -0.566057 1.250324 27 6 0 4.007916 -0.215431 -0.858600 28 6 0 6.324078 -0.208101 0.682058 29 6 0 5.210715 0.143333 -1.437215 30 6 0 6.377859 0.149774 -0.668834 31 6 0 7.623587 0.518352 -1.260289 32 1 0 -1.528127 -1.995596 1.020881 33 1 0 -0.314373 1.100775 1.115745 34 1 0 -1.681928 0.381187 1.986591 35 1 0 -0.089571 -2.061827 -1.669579 36 1 0 -1.750887 -2.614211 -1.399427 37 1 0 -0.400412 -3.461581 -0.634102 38 1 0 -1.004131 1.236102 -1.314578 39 1 0 -2.679878 0.031733 -2.543820 40 1 0 -5.973355 -1.216738 0.917412 41 1 0 -5.075844 -0.292650 -3.168440 42 1 0 -3.625273 1.984730 2.334752 43 1 0 3.061751 -1.176713 3.230777 44 1 0 -3.056494 4.353956 -1.028623 45 1 0 5.093245 -0.849832 2.293104 46 1 0 3.098774 -0.222741 -1.441245 47 1 0 7.227969 -0.206519 1.273741 48 1 0 5.254321 0.419999 -2.480709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532016 4.239813 6.277806 0.000000 5 N 4.945826 3.358997 6.046697 2.975089 0.000000 6 N 2.557870 5.327358 8.662339 3.073590 4.833560 7 N 5.861039 4.480901 6.296024 2.843592 1.349866 8 N 7.011086 4.494409 5.887329 4.798608 2.184216 9 N 9.332586 12.795119 15.667412 9.445970 11.151683 10 C 3.792998 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128364 6.341196 2.383592 3.809153 12 C 3.549699 2.879238 6.364108 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167458 6.369396 2.794420 4.992098 15 C 1.745062 4.153219 7.799627 2.982119 4.282707 16 C 5.203663 1.353452 3.579491 3.718560 3.279615 17 C 6.194918 3.606923 3.604356 2.740855 3.635024 18 C 2.534962 6.237575 9.914635 4.311617 5.638736 19 C 6.511294 2.334948 2.339200 4.848958 4.315495 20 C 7.345605 4.101551 2.349470 4.125807 4.594477 21 C 5.787855 3.381564 5.783221 4.211279 1.340071 22 C 1.711849 5.982551 10.096132 5.037036 5.778074 23 C 7.454656 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607269 11.057439 5.101443 6.625307 25 C 6.977963 4.984489 6.169840 4.057932 2.082963 26 C 4.699758 8.691283 12.360061 6.455474 7.725950 27 C 4.959936 8.027143 10.980387 4.830899 6.755540 28 C 6.070184 9.959406 13.450745 7.374957 8.764896 29 C 6.275319 9.383541 12.189737 5.998218 7.919734 30 C 6.752022 10.275503 13.378080 7.182898 8.855953 31 C 8.175697 11.662256 14.629004 8.408535 10.105360 32 H 2.792024 2.403781 6.047032 3.294183 4.037723 33 H 3.250934 3.868825 7.398660 2.520904 2.072708 34 H 3.180732 2.292149 6.432471 3.337899 2.055079 35 H 4.378748 4.994748 6.932781 2.495476 5.172110 36 H 4.823059 3.999364 5.441054 3.070638 5.113314 37 H 3.908734 4.695672 7.048291 3.821493 5.900649 38 H 5.136587 4.527642 6.317992 0.971577 2.520435 39 H 6.388162 4.477818 4.487767 2.325219 3.903612 40 H 6.927738 2.574646 2.601778 5.816453 4.980474 41 H 8.293883 5.180879 2.587313 4.749075 5.422150 42 H 5.645999 2.965581 5.842219 4.860512 2.124512 43 H 2.444682 6.784652 11.051934 6.066724 6.573450 44 H 7.932863 5.979204 6.582474 4.657575 3.120406 45 H 4.431690 8.663916 12.603859 6.943643 7.931501 46 H 4.881838 7.407788 10.055030 3.920861 6.127485 47 H 6.771005 10.814732 14.443663 8.405956 9.653428 48 H 7.094599 9.859484 12.301040 6.166420 8.256656 6 7 8 9 10 6 N 0.000000 7 N 5.182996 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849521 12.931925 0.000000 10 C 3.196127 2.957055 4.400719 10.313242 0.000000 11 C 2.477243 4.453860 5.823877 10.000092 1.553948 12 C 3.552287 2.418759 3.593667 10.376136 1.543390 13 C 4.629815 3.287471 4.147083 11.734616 1.526369 14 C 2.979510 5.374462 6.881616 10.003665 2.537978 15 C 1.293751 4.920792 6.448198 8.841262 2.524754 16 C 5.497828 4.074235 4.237528 12.850916 2.558710 17 C 5.430626 3.615928 4.528901 12.091670 2.539366 18 C 1.375108 6.043204 7.790763 6.845652 4.381682 19 C 6.820589 4.963904 4.700947 14.136319 3.846561 20 C 6.765710 4.583525 4.966762 13.437992 3.828483 21 C 6.058529 2.197211 1.319333 12.410342 3.519472 22 C 2.308199 6.444270 7.888269 7.757175 4.737673 23 C 7.342039 5.152939 5.027514 14.378004 4.311168 24 C 2.445797 6.799584 8.708862 5.379373 5.489845 25 C 6.488025 1.320565 1.351530 11.993185 4.057530 26 C 3.731520 7.950551 9.767525 4.820271 6.767905 27 C 2.814650 6.664893 8.758773 4.822745 5.556600 28 C 4.861065 8.834303 10.739953 3.501492 7.865024 29 C 4.195754 7.693099 9.828220 3.503689 6.846290 30 C 5.051555 8.723318 10.772312 2.586546 7.903942 31 C 6.444538 9.869331 11.942977 1.159134 9.221505 32 H 3.318408 4.921456 5.907279 10.901197 2.133795 33 H 2.983576 2.711940 4.198173 9.398758 2.148315 34 H 3.947989 3.294560 3.911826 10.978523 2.193775 35 H 2.718304 5.308202 7.079380 9.188239 2.805301 36 H 4.009940 5.448547 6.768675 10.944004 2.747713 37 H 3.225484 6.382625 7.832363 10.058936 3.485065 38 H 3.771867 2.024617 4.126166 9.658185 1.926766 39 H 5.186274 3.568068 4.906337 11.371182 2.703085 40 H 7.562350 5.763735 5.177795 14.987343 4.705402 41 H 7.497676 5.195358 5.611255 13.830289 4.698547 42 H 6.360659 3.221403 2.146713 12.972812 3.912059 43 H 3.347149 7.273260 8.611669 7.729906 5.745992 44 H 7.220645 2.096426 2.142850 12.235923 4.891903 45 H 4.092252 8.317212 9.970114 5.620737 7.052063 46 H 2.429824 5.952160 8.106556 5.641594 4.783887 47 H 5.825496 9.764335 11.602615 3.480168 8.838632 48 H 4.822836 7.866902 10.067193 3.484236 7.180166 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526036 3.888265 3.061556 0.000000 15 C 1.499691 2.867697 3.844897 2.480400 0.000000 16 C 3.169652 3.064034 1.389536 3.858316 4.479687 17 C 3.531866 3.652839 1.392085 3.569157 4.867825 18 C 3.658556 4.376069 5.854063 4.257387 2.213509 19 C 4.438244 4.369295 2.442852 4.869318 5.811211 20 C 4.705959 4.807710 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430221 5.995458 5.367902 22 C 3.902427 4.461880 6.132112 4.768144 2.429738 23 C 5.048239 5.069988 2.784825 5.167899 6.493155 24 C 4.915216 5.508035 6.981459 5.285545 3.572003 25 C 5.581859 3.462035 4.001970 6.490045 6.151605 26 C 6.145260 6.625463 8.271000 6.570155 4.715962 27 C 5.181857 5.786525 6.988430 5.293013 4.101437 28 C 7.329150 7.760177 9.367132 7.627589 5.958358 29 C 6.539214 7.054994 8.251924 6.554685 5.483144 30 C 7.503372 7.952788 9.363884 7.625716 6.284007 31 C 8.874732 9.279124 10.659605 8.923512 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157843 2.616017 34 H 2.714708 1.085759 2.893531 4.194757 3.000029 35 H 2.150169 4.148584 3.528806 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728594 38 H 3.215684 2.421215 2.687091 3.747317 3.731814 39 H 3.705778 3.898971 2.123131 3.542346 4.879642 40 H 5.157659 5.039498 3.415598 5.665207 6.461241 41 H 5.579977 5.722166 3.413909 5.319237 6.970770 42 H 4.941490 2.860346 3.750661 6.231088 5.504978 43 H 4.934607 5.319150 7.125325 5.813646 3.485946 44 H 6.436952 4.441599 4.785237 7.210736 7.007646 45 H 6.334618 6.780231 8.538499 6.894174 4.845170 46 H 4.521986 5.207481 6.144307 4.512521 3.688533 47 H 8.268991 8.651639 10.348439 8.608250 6.854202 48 H 6.997464 7.504582 8.500733 6.866506 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188887 6.810060 4.132190 4.811322 22 C 6.622008 7.215992 1.368383 7.974845 8.487406 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707099 1.466546 9.218333 9.076055 25 C 4.522062 4.152406 7.324296 5.119982 4.785250 26 C 9.082691 9.060447 2.503789 10.443884 10.427440 27 C 8.062432 7.476684 2.472041 9.353523 8.844228 28 C 10.269839 10.044239 3.769025 11.621620 11.421973 29 C 9.376112 8.636384 3.748345 10.648615 9.991168 30 C 10.406896 9.859901 4.259134 11.720174 11.229660 31 C 11.747956 11.072211 5.686526 13.045301 12.430074 32 H 2.760758 3.816047 4.307098 3.974602 4.780507 33 H 4.116628 4.454891 3.600482 5.440116 5.705876 34 H 2.947709 4.203574 4.619987 4.235619 5.206036 35 H 4.577528 3.790581 4.033221 5.596534 4.954530 36 H 3.410572 2.925400 5.315527 4.185853 3.783055 37 H 4.577646 4.560710 4.306411 5.530259 5.511776 38 H 3.955552 2.861754 4.878238 5.004386 4.169968 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337459 4.694732 7.037907 4.003440 5.209369 43 H 7.533535 8.247663 2.209210 8.877610 9.507127 44 H 5.391170 4.668299 8.064579 5.860704 5.183899 45 H 9.207926 9.454710 2.733979 10.574562 10.798426 46 H 7.297910 6.518250 2.654315 8.542078 7.872322 47 H 11.200141 11.071685 4.642962 12.561960 12.449138 48 H 9.711839 8.716071 4.613208 10.926796 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763981 8.793900 0.000000 24 C 7.855548 2.533940 9.729632 0.000000 25 C 2.084465 7.646402 5.213773 8.082003 0.000000 26 C 8.894182 3.025433 11.029768 1.398347 9.194428 27 C 8.061275 3.762842 9.671645 1.398261 7.945309 28 C 9.963819 4.404580 12.121822 2.416876 10.058862 29 C 9.225528 4.943087 10.895412 2.416971 8.927020 30 C 10.118775 5.206622 12.066166 2.792830 9.941415 31 C 11.367616 6.610789 13.329286 4.220241 11.045757 32 H 4.770654 4.224789 4.817992 5.677296 5.910540 33 H 3.242814 3.771061 6.090846 4.616618 3.878311 34 H 2.644687 4.384645 5.191437 5.897519 4.125514 35 H 6.310061 4.835075 5.723793 4.810864 6.487524 36 H 5.977617 5.788434 4.313075 6.336928 6.423136 37 H 6.866268 4.695707 5.916856 5.335833 7.509459 38 H 3.744257 5.583467 5.056313 5.568231 3.225019 39 H 4.677017 7.180482 3.364922 7.309980 4.235180 40 H 4.579953 8.490239 2.155678 9.945884 5.813345 41 H 5.646076 9.351302 2.135780 9.736809 5.299499 42 H 1.077184 6.804300 4.890076 8.198310 3.140979 43 H 7.494791 1.076210 9.760308 2.939979 8.429559 44 H 3.124942 8.495854 5.741644 8.693344 1.076915 45 H 9.011472 2.729679 11.279780 2.155525 9.532018 46 H 7.459836 4.019053 8.763168 2.137852 7.238979 47 H 10.810592 5.065863 13.112113 3.397103 10.964006 48 H 9.577539 5.880650 11.040676 3.397268 9.060381 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448243 1.427412 32 H 6.801117 6.111399 8.060215 7.485269 8.364351 33 H 5.683070 4.930783 6.780138 6.161242 6.991073 34 H 6.904062 6.389475 8.132970 7.699841 8.489111 35 H 6.154066 4.566866 7.078234 5.745412 6.907990 36 H 7.641026 6.261825 8.679113 7.487949 8.616838 37 H 6.509838 5.479164 7.585260 6.717525 7.680368 38 H 6.877201 5.237889 7.731425 6.311378 7.489384 39 H 8.691701 6.901279 9.567395 7.968594 9.250519 40 H 11.114508 10.187375 12.340973 11.509887 12.527411 41 H 11.112884 9.373154 12.032942 10.440331 11.731627 42 H 9.171231 8.561763 10.321312 9.782288 10.604303 43 H 2.918823 4.306076 4.251700 5.305725 5.288016 44 H 9.808550 8.415111 10.570427 9.286713 10.334970 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306381 3.327117 0.000000 34 H 9.856655 2.570087 1.773806 0.000000 35 H 8.143565 3.051623 4.220262 4.676698 0.000000 36 H 9.884992 2.508026 4.710709 4.521315 1.771463 37 H 8.978671 2.481899 4.887173 4.824644 1.768657 38 H 8.657692 4.021543 2.529931 3.476781 3.440752 39 H 10.394501 4.259541 4.486745 4.652166 3.443397 40 H 13.879112 4.514131 6.118356 4.702431 6.482716 41 H 12.867568 5.747758 6.554957 6.208628 5.499043 42 H 11.900060 4.686926 3.637226 2.543453 6.701528 43 H 6.622180 5.159573 4.588958 5.145634 5.893026 44 H 11.350315 6.844938 4.764527 5.173377 7.097585 45 H 4.571779 6.839144 5.867996 6.892919 6.635765 46 H 4.588670 5.532928 4.465363 5.913536 3.687807 47 H 2.665194 8.940579 7.656429 8.957668 8.102574 48 H 2.666931 8.006112 6.663955 8.250445 5.947653 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028809 4.587618 2.402013 0.000000 40 H 5.014969 6.205176 5.974228 4.938198 0.000000 41 H 4.424295 6.190691 4.727867 2.497203 4.284116 42 H 6.213508 6.991146 4.555046 5.339330 4.215655 43 H 6.831301 5.669611 6.558455 8.232413 9.326651 44 H 7.099117 8.263960 3.743658 4.595571 6.582383 45 H 7.974332 6.750558 7.385424 9.197524 11.157813 46 H 5.407411 4.835894 4.356386 5.888400 9.426284 47 H 9.672780 8.510434 8.749173 10.620545 13.244715 48 H 7.710288 7.103002 6.418264 7.943944 11.844275 41 42 43 44 45 41 H 0.000000 42 H 6.129905 0.000000 43 H 10.389995 7.450764 0.000000 44 H 5.499776 4.153195 9.282441 0.000000 45 H 11.556352 9.167826 2.261205 10.224065 0.000000 46 H 8.355385 8.021465 4.768567 7.681388 4.279781 47 H 13.081445 11.122957 4.704109 11.483422 2.451530 48 H 10.377531 10.221753 6.322810 9.308824 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696973616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298644169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2611 2171. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000430 -0.000003695 -0.000002031 2 9 0.000000249 -0.000003792 -0.000001381 3 9 0.000000370 -0.000000422 -0.000001678 4 8 -0.000000002 0.000001290 0.000000519 5 7 -0.000000750 -0.000001933 0.000002829 6 7 0.000000343 0.000000213 -0.000001193 7 7 -0.000001203 -0.000000075 0.000004103 8 7 -0.000001376 -0.000002311 0.000004827 9 7 -0.000000184 0.000005665 0.000001959 10 6 0.000000115 -0.000000332 -0.000000356 11 6 0.000000532 -0.000000671 -0.000002055 12 6 -0.000000338 -0.000002010 0.000001216 13 6 0.000000111 -0.000000495 -0.000000603 14 6 0.000000925 0.000001081 -0.000003423 15 6 0.000000358 -0.000000906 -0.000001878 16 6 0.000000301 -0.000002063 -0.000001239 17 6 0.000000111 0.000001325 -0.000000440 18 6 0.000000410 -0.000000662 -0.000000989 19 6 0.000000179 -0.000002165 -0.000001599 20 6 0.000000307 0.000001342 -0.000000748 21 6 -0.000001047 -0.000003283 0.000003277 22 6 0.000000155 -0.000002338 -0.000001508 23 6 0.000000369 -0.000000394 -0.000001257 24 6 0.000000036 0.000000697 -0.000000421 25 6 -0.000001263 -0.000000841 0.000005037 26 6 0.000000039 0.000000116 -0.000000358 27 6 0.000000097 0.000002644 0.000000196 28 6 -0.000000047 0.000001322 0.000000318 29 6 -0.000000058 0.000003965 0.000000671 30 6 -0.000000033 0.000003281 0.000000914 31 6 -0.000000123 0.000004594 0.000001201 32 1 0.000000635 -0.000002006 -0.000002802 33 1 -0.000000490 -0.000001758 0.000001757 34 1 -0.000000396 -0.000003440 0.000000634 35 1 0.000000827 0.000002357 -0.000002806 36 1 0.000000993 0.000001367 -0.000003707 37 1 0.000001262 0.000000742 -0.000004814 38 1 -0.000000409 0.000001535 0.000001852 39 1 0.000000102 0.000002644 0.000000048 40 1 0.000000355 -0.000003508 -0.000001956 41 1 0.000000269 0.000002665 -0.000000585 42 1 -0.000000952 -0.000004694 0.000002833 43 1 0.000000158 -0.000003494 -0.000001319 44 1 -0.000001587 0.000000349 0.000006214 45 1 0.000000138 -0.000001389 -0.000000707 46 1 0.000000149 0.000003187 0.000000029 47 1 -0.000000044 0.000000830 0.000000342 48 1 -0.000000025 0.000005466 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001974 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 0.000000055 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= 5.82D-11 DEPred=-3.89D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.08872284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Quartic linear search produced a step of -0.84843. Iteration 1 RMS(Cart)= 0.00005325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 -0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 -0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 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-0.00000 2.61439 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 -0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 -0.00000 1.55874 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.213174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591611 2.604998 2 9 0 -3.552945 -0.920470 1.743591 3 9 0 -6.929923 -0.948427 -1.487239 4 8 0 -0.781899 0.294423 -1.226485 5 7 0 -2.161062 1.985834 0.795442 6 7 0 1.557126 -1.052892 0.243438 7 7 0 -1.950200 2.721890 -0.316267 8 7 0 -3.767425 3.465811 0.787353 9 7 0 8.635623 0.817379 -1.739853 10 6 0 -1.499677 -0.194216 -0.122506 11 6 0 -0.867838 -1.558417 0.270547 12 6 0 -1.360726 0.809225 1.041904 13 6 0 -2.968095 -0.399476 -0.485019 14 6 0 -0.773106 -2.485076 -0.938219 15 6 0 0.485780 -1.379686 0.890907 16 6 0 -3.928625 -0.755504 0.453830 17 6 0 -3.409841 -0.237377 -1.795166 18 6 0 2.648444 -0.944549 1.073021 19 6 0 -5.262025 -0.945833 0.152874 20 6 0 -4.739059 -0.419179 -2.150579 21 6 0 -3.254301 2.433108 1.428342 22 6 0 2.387835 -1.199249 2.391992 23 6 0 -5.642916 -0.770319 -1.165505 24 6 0 3.942553 -0.573194 0.491529 25 6 0 -2.938436 3.596717 -0.272022 26 6 0 5.117087 -0.565973 1.250339 27 6 0 4.007943 -0.215528 -0.858631 28 6 0 6.324075 -0.208034 0.682071 29 6 0 5.210746 0.143221 -1.437250 30 6 0 6.377875 0.149742 -0.668847 31 6 0 7.623606 0.518303 -1.260305 32 1 0 -1.528119 -1.995594 1.020872 33 1 0 -0.314395 1.100780 1.115779 34 1 0 -1.681953 0.381174 1.986605 35 1 0 -0.089570 -2.061789 -1.669592 36 1 0 -1.750880 -2.614188 -1.399440 37 1 0 -0.400396 -3.461555 -0.634127 38 1 0 -1.004134 1.236133 -1.314548 39 1 0 -2.679875 0.031777 -2.543813 40 1 0 -5.973355 -1.216781 0.917385 41 1 0 -5.075835 -0.292616 -3.168447 42 1 0 -3.625314 1.984697 2.334766 43 1 0 3.061756 -1.176709 3.230771 44 1 0 -3.056511 4.353976 -1.028568 45 1 0 5.093224 -0.849664 2.293142 46 1 0 3.098813 -0.222897 -1.441294 47 1 0 7.227954 -0.206386 1.273772 48 1 0 5.254365 0.419811 -2.480764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532004 4.239813 6.277808 0.000000 5 N 4.945817 3.359007 6.046698 2.975089 0.000000 6 N 2.557870 5.327365 8.662341 3.073592 4.833579 7 N 5.861025 4.480914 6.296034 2.843593 1.349866 8 N 7.011080 4.494425 5.887330 4.798606 2.184217 9 N 9.332587 12.795143 15.667422 9.445991 11.151744 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341196 2.383591 3.809154 12 C 3.549691 2.879241 6.364107 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953193 4.167445 6.369388 2.794422 4.992098 15 C 1.745062 4.153222 7.799629 2.982114 4.282711 16 C 5.203665 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237585 9.914638 4.311616 5.638753 19 C 6.511298 2.334948 2.339200 4.848959 4.315500 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787852 3.381576 5.783215 4.211277 1.340071 22 C 1.711849 5.982559 10.096136 5.037028 5.778078 23 C 7.454659 3.585159 1.338515 4.976634 4.854380 24 C 3.973770 7.607283 11.057443 5.101448 6.625338 25 C 6.977952 4.984505 6.169850 4.057931 2.082963 26 C 4.699757 8.691284 12.360059 6.455461 7.725937 27 C 4.959938 8.027174 10.980400 4.830937 6.755632 28 C 6.070183 9.959413 13.450744 7.374951 8.764898 29 C 6.275321 9.383574 12.189751 5.998256 7.919828 30 C 6.752024 10.275524 13.378087 7.182913 8.856004 31 C 8.175698 11.662279 14.629012 8.408554 10.105417 32 H 2.792024 2.403775 6.047037 3.294182 4.037723 33 H 3.250915 3.868825 7.398660 2.520907 2.072708 34 H 3.180733 2.292148 6.432465 3.337899 2.055079 35 H 4.378753 4.994737 6.932767 2.495475 5.172110 36 H 4.823061 3.999345 5.441043 3.070645 5.113312 37 H 3.908742 4.695660 7.048286 3.821493 5.900650 38 H 5.136571 4.527647 6.317998 0.971577 2.520435 39 H 6.388159 4.477819 4.487767 2.325220 3.903605 40 H 6.927743 2.574646 2.601779 5.816454 4.980482 41 H 8.293884 5.180879 2.587313 4.749076 5.422145 42 H 5.646002 2.965590 5.842206 4.860509 2.124513 43 H 2.444681 6.784661 11.051940 6.066716 6.573456 44 H 7.932849 5.979222 6.582490 4.657575 3.120407 45 H 4.431688 8.663906 12.603852 6.943614 7.931445 46 H 4.881842 7.407833 10.055050 3.920929 6.127623 47 H 6.771003 10.814732 14.443658 8.405940 9.653405 48 H 7.094602 9.859525 12.301059 6.166476 8.256786 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004668 2.252489 0.000000 9 N 7.585281 10.849581 12.931998 0.000000 10 C 3.196135 2.957058 4.400719 10.313265 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553947 12 C 3.552308 2.418759 3.593668 10.376186 1.543390 13 C 4.629820 3.287479 4.147084 11.734634 1.526369 14 C 2.979504 5.374465 6.881614 10.003650 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497833 4.074247 4.237538 12.850935 2.558710 17 C 5.430629 3.615932 4.528894 12.091682 2.539367 18 C 1.375108 6.043213 7.790780 6.845653 4.381688 19 C 6.820593 4.963917 4.700957 14.136335 3.846561 20 C 6.765711 4.583530 4.966756 13.438002 3.828483 21 C 6.058550 2.197211 1.319333 12.410413 3.519470 22 C 2.308199 6.444265 7.888275 7.757176 4.737672 23 C 7.342041 5.152949 5.027516 14.378016 4.311168 24 C 2.445797 6.799606 8.708894 5.379374 5.489857 25 C 6.488039 1.320565 1.351530 11.993252 4.057532 26 C 3.731523 7.950525 9.767508 4.820270 6.767900 27 C 2.814647 6.664986 8.758874 4.822745 5.556636 28 C 4.861068 8.834294 10.739953 3.501492 7.865025 29 C 4.195752 7.693197 9.828328 3.503690 6.846326 30 C 5.051556 8.723364 10.772370 2.586546 7.903962 31 C 6.444539 9.869385 11.943044 1.159134 9.221527 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983600 2.711939 4.198173 9.398817 2.148315 34 H 3.948013 3.294560 3.911826 10.978576 2.193775 35 H 2.718301 5.308203 7.079376 9.188228 2.805299 36 H 4.009937 5.448553 6.768672 10.943993 2.747713 37 H 3.225472 6.382627 7.832363 10.058904 3.485065 38 H 3.771871 2.024618 4.126164 9.658217 1.926766 39 H 5.186275 3.568066 4.906325 11.371193 2.703085 40 H 7.562354 5.763750 5.177809 14.987360 4.705402 41 H 7.497676 5.195361 5.611244 13.830295 4.698548 42 H 6.360683 3.221403 2.146713 12.972884 3.912056 43 H 3.347149 7.273256 8.611678 7.729908 5.745992 44 H 7.220656 2.096426 2.142850 12.235990 4.891905 45 H 4.092259 8.317141 9.970047 5.620736 7.052043 46 H 2.429817 5.952309 8.106705 5.641594 4.783945 47 H 5.825500 9.764298 11.602586 3.480167 8.838624 48 H 4.822832 7.867043 10.067344 3.484238 7.180215 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858305 4.479689 17 C 3.531869 3.652837 1.392085 3.569157 4.867826 18 C 3.658556 4.376087 5.854068 4.257384 2.213509 19 C 4.438242 4.369295 2.442852 4.869307 5.811213 20 C 4.705961 4.807708 2.431211 4.633199 6.121451 21 C 4.792491 2.524273 3.430218 5.995454 5.367909 22 C 3.902427 4.461885 6.132114 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167891 6.493156 24 C 4.915217 5.508064 6.981467 5.285539 3.572004 25 C 5.581860 3.462035 4.001976 6.490045 6.151606 26 C 6.145264 6.625457 8.270996 6.570170 4.715965 27 C 5.181856 5.786602 6.988457 5.292978 4.101436 28 C 7.329153 7.760184 9.367132 7.627597 5.958360 29 C 6.539214 7.055070 8.251952 6.554652 5.483143 30 C 7.503374 7.952832 9.363898 7.625704 6.284008 31 C 8.874733 9.279172 10.659621 8.923498 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616019 34 H 2.714710 1.085759 2.893527 4.194757 3.000042 35 H 2.150169 4.148587 3.528797 1.086877 2.711540 36 H 2.164087 4.222812 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728593 38 H 3.215682 2.421214 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542351 4.879642 40 H 5.157656 5.039499 3.415598 5.665194 6.461243 41 H 5.579980 5.722163 3.413909 5.319236 6.970771 42 H 4.941491 2.860346 3.750654 6.231083 5.504989 43 H 4.934606 5.319156 7.125328 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210738 7.007645 45 H 6.334625 6.780191 8.538485 6.894208 4.845175 46 H 4.521983 5.207595 6.144349 4.512460 3.688531 47 H 8.268995 8.651627 10.348432 8.608269 6.854204 48 H 6.997461 7.504683 8.500770 6.866457 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740134 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401710 4.188877 6.810082 4.132192 4.811311 22 C 6.622012 7.215992 1.368383 7.974850 8.487407 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707104 1.466546 9.218341 9.076059 25 C 4.522075 4.152406 7.324307 5.119996 4.785252 26 C 9.082690 9.060441 2.503790 10.443884 10.427435 27 C 8.062459 7.476703 2.472042 9.353545 8.844243 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376139 8.636404 3.748345 10.648637 9.991183 30 C 10.406912 9.859910 4.259135 11.720187 11.229666 31 C 11.747974 11.072221 5.686527 13.045316 12.430082 32 H 2.760759 3.816055 4.307098 3.974604 4.780515 33 H 4.116628 4.454891 3.600501 5.440116 5.705876 34 H 2.947706 4.203569 4.620012 4.235615 5.206030 35 H 4.577516 3.790574 4.033221 5.596520 4.954520 36 H 3.410556 2.925403 5.315525 4.185837 3.783053 37 H 4.577638 4.560712 4.306403 5.530251 5.511776 38 H 3.955557 2.861757 4.878236 5.004392 4.169972 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337457 4.694718 7.037934 4.003434 5.209353 43 H 7.533541 8.247664 2.209211 8.877617 9.507128 44 H 5.391185 4.668302 8.064586 5.860723 5.183906 45 H 9.207915 9.454696 2.733981 10.574554 10.798415 46 H 7.297948 6.518283 2.654316 8.542109 7.872347 47 H 11.200137 11.071676 4.642962 12.561957 12.449130 48 H 9.711875 8.716101 4.613208 10.926825 10.034015 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763975 8.793903 0.000000 24 C 7.855583 2.533940 9.729637 0.000000 25 C 2.084465 7.646400 5.213782 8.082028 0.000000 26 C 8.894173 3.025430 11.029766 1.398348 9.194402 27 C 8.061371 3.762846 9.671662 1.398261 7.945408 28 C 9.963826 4.404579 12.121822 2.416877 10.058854 29 C 9.225628 4.943090 10.895429 2.416971 8.927125 30 C 10.118833 5.206624 12.066175 2.792830 9.941467 31 C 11.367681 6.610791 13.329296 4.220242 11.045817 32 H 4.770654 4.224788 4.817997 5.677295 5.910543 33 H 3.242815 3.771060 6.090846 4.616652 3.878310 34 H 2.644687 4.384661 5.191431 5.897553 4.125514 35 H 6.310057 4.835078 5.723780 4.810860 6.487522 36 H 5.977610 5.788434 4.313065 6.336924 6.423139 37 H 6.866266 4.695707 5.916852 5.335817 7.509460 38 H 3.744255 5.583456 5.056319 5.568240 3.225018 39 H 4.677005 7.180479 3.364922 7.309983 4.235173 40 H 4.579958 8.490246 2.155678 9.945893 5.813363 41 H 5.646063 9.351302 2.135780 9.736810 5.299497 42 H 1.077184 6.804319 4.890064 8.198350 3.140979 43 H 7.494805 1.076210 9.760313 2.939980 8.429559 44 H 3.124942 8.495849 5.741658 8.693365 1.076915 45 H 9.011418 2.729672 11.279771 2.155525 9.531943 46 H 7.459976 4.019059 8.763193 2.137852 7.239132 47 H 10.810573 5.065860 13.112108 3.397103 10.963966 48 H 9.577676 5.880654 11.040700 3.397269 9.060534 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111395 8.060217 7.485264 8.364350 33 H 5.683060 4.930878 6.780145 6.161335 6.991125 34 H 6.904066 6.389549 8.132985 7.699915 8.489158 35 H 6.154083 4.566831 7.078245 5.745380 6.907981 36 H 7.641040 6.261796 8.679122 7.487921 8.616828 37 H 6.509857 5.479101 7.585267 6.717464 7.680341 38 H 6.877179 5.237948 7.731413 6.311438 7.489408 39 H 8.691693 6.901297 9.567390 7.968613 9.250526 40 H 11.114509 10.187396 12.340977 11.509909 12.527425 41 H 11.112878 9.373165 12.032937 10.440342 11.731630 42 H 9.171231 8.561856 10.321327 9.782386 10.604364 43 H 2.918817 4.306083 4.251697 5.305732 5.288019 44 H 9.808518 8.415209 10.570412 9.286819 10.335019 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306438 3.327110 0.000000 34 H 9.856706 2.570084 1.773805 0.000000 35 H 8.143554 3.051623 4.220270 4.676701 0.000000 36 H 9.884981 2.508025 4.710712 4.521310 1.771463 37 H 8.978640 2.481899 4.887174 4.824645 1.768657 38 H 8.657721 4.021543 2.529931 3.476781 3.440752 39 H 10.394509 4.259549 4.486745 4.652162 3.443394 40 H 13.879128 4.514131 6.118356 4.702427 6.482701 41 H 12.867572 5.747766 6.554957 6.208622 5.499035 42 H 11.900128 4.686925 3.637228 2.543453 6.701524 43 H 6.622183 5.159572 4.588958 5.145651 5.893028 44 H 11.350374 6.844942 4.764527 5.173377 7.097584 45 H 4.571778 6.839153 5.867943 6.892891 6.635802 46 H 4.588670 5.532921 4.465504 5.913638 3.687740 47 H 2.665194 8.940583 7.656413 8.957667 8.102596 48 H 2.666931 8.006105 6.664077 8.250539 5.947603 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784951 0.000000 39 H 3.028821 4.587624 2.402014 0.000000 40 H 5.014949 6.205165 5.974234 4.938198 0.000000 41 H 4.424298 6.190693 4.727871 2.497203 4.284116 42 H 6.213497 6.991144 4.555044 5.339315 4.215653 43 H 6.831301 5.669609 6.558445 8.232411 9.326660 44 H 7.099122 8.263962 3.743658 4.595566 6.582405 45 H 7.974363 6.750611 7.385375 9.197508 11.157807 46 H 5.407360 4.835792 4.356491 5.888433 9.426314 47 H 9.672798 8.510460 8.749145 10.620534 13.244714 48 H 7.710245 7.102915 6.418353 7.943974 11.844305 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389995 7.450786 0.000000 44 H 5.499779 4.153195 9.282437 0.000000 45 H 11.556341 9.167783 2.261188 10.223982 0.000000 46 H 8.355405 8.021595 4.768577 7.681544 4.279781 47 H 13.081436 11.122948 4.704102 11.483374 2.451528 48 H 10.377548 10.221883 6.322819 9.308985 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682486553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3284157291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2270 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000368 -0.000003569 -0.000002043 2 9 0.000000186 -0.000003800 -0.000001412 3 9 0.000000403 -0.000000411 -0.000001663 4 8 -0.000000085 0.000001443 0.000000535 5 7 -0.000000835 -0.000001981 0.000002845 6 7 0.000000353 0.000000167 -0.000001202 7 7 -0.000001079 -0.000000255 0.000003920 8 7 -0.000001398 -0.000002583 0.000004799 9 7 -0.000000256 0.000005641 0.000001914 10 6 0.000000077 -0.000000373 -0.000000292 11 6 0.000000512 -0.000000676 -0.000002075 12 6 -0.000000375 -0.000002016 0.000001177 13 6 0.000000118 -0.000000382 -0.000000566 14 6 0.000000953 0.000001032 -0.000003449 15 6 0.000000450 -0.000001085 -0.000001826 16 6 0.000000218 -0.000002047 -0.000001194 17 6 0.000000174 0.000001299 -0.000000400 18 6 0.000000266 -0.000000649 -0.000001072 19 6 0.000000305 -0.000002154 -0.000001543 20 6 0.000000256 0.000001342 -0.000000765 21 6 -0.000001000 -0.000003149 0.000003431 22 6 0.000000195 -0.000002362 -0.000001417 23 6 0.000000311 -0.000000416 -0.000001281 24 6 0.000000099 0.000000760 -0.000000396 25 6 -0.000001286 -0.000000642 0.000005152 26 6 0.000000048 -0.000000013 -0.000000353 27 6 0.000000054 0.000002793 0.000000182 28 6 -0.000000032 0.000001326 0.000000377 29 6 -0.000000106 0.000003948 0.000000653 30 6 -0.000000089 0.000003276 0.000000817 31 6 0.000000049 0.000004649 0.000001287 32 1 0.000000622 -0.000002003 -0.000002816 33 1 -0.000000508 -0.000001707 0.000001728 34 1 -0.000000335 -0.000003469 0.000000602 35 1 0.000000821 0.000002345 -0.000002784 36 1 0.000001003 0.000001359 -0.000003698 37 1 0.000001265 0.000000754 -0.000004818 38 1 -0.000000414 0.000001521 0.000001833 39 1 0.000000129 0.000002663 0.000000018 40 1 0.000000352 -0.000003501 -0.000001982 41 1 0.000000272 0.000002669 -0.000000605 42 1 -0.000000919 -0.000004669 0.000002770 43 1 0.000000171 -0.000003467 -0.000001309 44 1 -0.000001571 0.000000346 0.000006182 45 1 0.000000136 -0.000001438 -0.000000725 46 1 0.000000154 0.000003184 0.000000041 47 1 -0.000000016 0.000000817 0.000000341 48 1 -0.000000016 0.000005482 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001974 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 0.000000029 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= -5.32D-11 DEPred=-1.21D-12 R= 4.39D+01 Trust test= 4.39D+01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.28801156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00001 -0.00001 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.099477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591612 2.605006 2 9 0 -3.552943 -0.920450 1.743598 3 9 0 -6.929925 -0.948424 -1.487228 4 8 0 -0.781896 0.294404 -1.226494 5 7 0 -2.161051 1.985835 0.795423 6 7 0 1.557124 -1.052899 0.243444 7 7 0 -1.950190 2.721881 -0.316294 8 7 0 -3.767412 3.465815 0.787325 9 7 0 8.635609 0.817412 -1.739848 10 6 0 -1.499674 -0.194224 -0.122509 11 6 0 -0.867839 -1.558423 0.270555 12 6 0 -1.360718 0.809226 1.041893 13 6 0 -2.968094 -0.399481 -0.485018 14 6 0 -0.773110 -2.485093 -0.938203 15 6 0 0.485779 -1.379692 0.890915 16 6 0 -3.928624 -0.755495 0.453836 17 6 0 -3.409840 -0.237393 -1.795166 18 6 0 2.648441 -0.944552 1.073027 19 6 0 -5.262025 -0.945821 0.152883 20 6 0 -4.739059 -0.419192 -2.150576 21 6 0 -3.254288 2.433117 1.428322 22 6 0 2.387834 -1.199246 2.391999 23 6 0 -5.642917 -0.770318 -1.165497 24 6 0 3.942549 -0.573192 0.491534 25 6 0 -2.938425 3.596711 -0.272053 26 6 0 5.117096 -0.566042 1.250324 27 6 0 4.007923 -0.215451 -0.858607 28 6 0 6.324081 -0.208095 0.682056 29 6 0 5.210723 0.143305 -1.437226 30 6 0 6.377865 0.149760 -0.668842 31 6 0 7.623594 0.518329 -1.260300 32 1 0 -1.528122 -1.995593 1.020883 33 1 0 -0.314385 1.100779 1.115763 34 1 0 -1.681944 0.381184 1.986598 35 1 0 -0.089570 -2.061815 -1.669578 36 1 0 -1.750883 -2.614205 -1.399425 37 1 0 -0.400404 -3.461572 -0.634103 38 1 0 -1.004130 1.236114 -1.314565 39 1 0 -2.679874 0.031751 -2.543817 40 1 0 -5.973355 -1.216759 0.917398 41 1 0 -5.075836 -0.292637 -3.168445 42 1 0 -3.625299 1.984715 2.334751 43 1 0 3.061754 -1.176695 3.230778 44 1 0 -3.056500 4.353963 -1.028605 45 1 0 5.093245 -0.849799 2.293109 46 1 0 3.098783 -0.222770 -1.441255 47 1 0 7.227971 -0.206502 1.273741 48 1 0 5.254331 0.419955 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532009 4.239813 6.277807 0.000000 5 N 4.945822 3.359002 6.046695 2.975089 0.000000 6 N 2.557870 5.327361 8.662339 3.073590 4.833571 7 N 5.861031 4.480909 6.296028 2.843593 1.349866 8 N 7.011084 4.494416 5.887323 4.798606 2.184217 9 N 9.332587 12.795130 15.667413 9.445976 11.151712 10 C 3.792995 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549695 2.879239 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824992 14 C 3.953191 4.167449 6.369391 2.794422 4.992098 15 C 1.745062 4.153221 7.799629 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279617 17 C 6.194918 3.606923 3.604356 2.740855 3.635020 18 C 2.534962 6.237581 9.914636 4.311614 5.638745 19 C 6.511298 2.334947 2.339200 4.848958 4.315496 20 C 7.345607 4.101551 2.349470 4.125807 4.594473 21 C 5.787855 3.381569 5.783213 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037029 5.778075 23 C 7.454659 3.585159 1.338515 4.976633 4.854377 24 C 3.973770 7.607276 11.057440 5.101443 6.625323 25 C 6.977957 4.984498 6.169843 4.057931 2.082963 26 C 4.699758 8.691289 12.360061 6.455471 7.725959 27 C 4.959936 8.027153 10.980388 4.830906 6.755569 28 C 6.070184 9.959414 13.450745 7.374956 8.764910 29 C 6.275319 9.383552 12.189737 5.998227 7.919766 30 C 6.752023 10.275513 13.378080 7.182902 8.855977 31 C 8.175698 11.662267 14.629004 8.408540 10.105387 32 H 2.792025 2.403777 6.047036 3.294183 4.037722 33 H 3.250923 3.868824 7.398659 2.520907 2.072708 34 H 3.180734 2.292147 6.432466 3.337899 2.055079 35 H 4.378750 4.994741 6.932773 2.495477 5.172111 36 H 4.823060 3.999352 5.441048 3.070643 5.113312 37 H 3.908739 4.695664 7.048288 3.821494 5.900649 38 H 5.136578 4.527645 6.317994 0.971577 2.520435 39 H 6.388161 4.477818 4.487767 2.325220 3.903606 40 H 6.927743 2.574646 2.601778 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422145 42 H 5.646003 2.965583 5.842206 4.860509 2.124513 43 H 2.444682 6.784658 11.051937 6.066716 6.573450 44 H 7.932855 5.979214 6.582481 4.657575 3.120406 45 H 4.431690 8.663920 12.603860 6.943636 7.931500 46 H 4.881838 7.407800 10.055031 3.920874 6.127521 47 H 6.771005 10.814739 14.443663 8.405953 9.653438 48 H 7.094600 9.859496 12.301040 6.166433 8.256695 6 7 8 9 10 6 N 0.000000 7 N 5.183003 0.000000 8 N 7.004660 2.252489 0.000000 9 N 7.585280 10.849547 12.931960 0.000000 10 C 3.196131 2.957057 4.400719 10.313251 0.000000 11 C 2.477244 4.453861 5.823877 10.000092 1.553948 12 C 3.552299 2.418759 3.593667 10.376161 1.543390 13 C 4.629817 3.287476 4.147081 11.734622 1.526369 14 C 2.979507 5.374465 6.881613 10.003658 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497830 4.074241 4.237530 12.850923 2.558710 17 C 5.430627 3.615929 4.528893 12.091671 2.539366 18 C 1.375108 6.043207 7.790773 6.845653 4.381684 19 C 6.820591 4.963911 4.700948 14.136324 3.846560 20 C 6.765710 4.583527 4.966753 13.437992 3.828483 21 C 6.058541 2.197211 1.319333 12.410377 3.519470 22 C 2.308199 6.444264 7.888271 7.757175 4.737671 23 C 7.342040 5.152944 5.027510 14.378006 4.311168 24 C 2.445796 6.799593 8.708879 5.379374 5.489850 25 C 6.488032 1.320565 1.351530 11.993214 4.057531 26 C 3.731520 7.950552 9.767535 4.820271 6.767907 27 C 2.814650 6.664918 8.758804 4.822745 5.556609 28 C 4.861066 8.834310 10.739969 3.501492 7.865027 29 C 4.195753 7.693128 9.828256 3.503690 6.846300 30 C 5.051555 8.723337 10.772340 2.586546 7.903950 31 C 6.444538 9.869354 11.943009 1.159134 9.221514 32 H 3.318407 4.921457 5.907279 10.901196 2.133795 33 H 2.983590 2.711940 4.198174 9.398788 2.148315 34 H 3.948004 3.294560 3.911826 10.978551 2.193775 35 H 2.718302 5.308204 7.079377 9.188233 2.805300 36 H 4.009938 5.448551 6.768671 10.943999 2.747713 37 H 3.225478 6.382627 7.832361 10.058922 3.485065 38 H 3.771868 2.024618 4.126164 9.658196 1.926766 39 H 5.186273 3.568066 4.906327 11.371182 2.703085 40 H 7.562352 5.763743 5.177799 14.987349 4.705402 41 H 7.497675 5.195358 5.611243 13.830287 4.698547 42 H 6.360673 3.221403 2.146713 12.972849 3.912056 43 H 3.347149 7.273252 8.611671 7.729907 5.745990 44 H 7.220650 2.096426 2.142850 12.235950 4.891904 45 H 4.092253 8.317203 9.970113 5.620737 7.052061 46 H 2.429822 5.952196 8.106594 5.641594 4.783901 47 H 5.825496 9.764337 11.602627 3.480167 8.838633 48 H 4.822835 7.866941 10.067237 3.484237 7.180179 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858309 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376079 5.854065 4.257385 2.213509 19 C 4.438243 4.369293 2.442852 4.869311 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430217 5.995455 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508050 6.981462 5.285542 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151605 26 C 6.145260 6.625472 8.271001 6.570155 4.715962 27 C 5.181857 5.786551 6.988436 5.293003 4.101437 28 C 7.329150 7.760191 9.367134 7.627587 5.958358 29 C 6.539214 7.055021 8.251931 6.554675 5.483143 30 C 7.503372 7.952810 9.363888 7.625710 6.284007 31 C 8.874732 9.279148 10.659610 8.923505 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157846 2.616019 34 H 2.714709 1.085759 2.893528 4.194756 3.000037 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747319 3.731810 39 H 3.705781 3.898968 2.123131 3.542351 4.879642 40 H 5.157657 5.039497 3.415598 5.665198 6.461243 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750654 6.231083 5.504985 43 H 4.934606 5.319150 7.125326 5.813647 3.485945 44 H 6.436953 4.441599 4.785242 7.210738 7.007646 45 H 6.334619 6.780232 8.538499 6.894178 4.845171 46 H 4.521986 5.207513 6.144315 4.512507 3.688533 47 H 8.268991 8.651649 10.348440 8.608250 6.854202 48 H 6.997463 7.504615 8.500741 6.866493 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188878 6.810073 4.132188 4.811312 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707099 1.466545 9.218336 9.076055 25 C 4.522069 4.152404 7.324301 5.119989 4.785249 26 C 9.082694 9.060445 2.503789 10.443887 10.427439 27 C 8.062439 7.476686 2.472041 9.353528 8.844229 28 C 10.269844 10.044238 3.769026 11.621623 11.421971 29 C 9.376119 8.636386 3.748345 10.648620 9.991168 30 C 10.406902 9.859902 4.259134 11.720178 11.229659 31 C 11.747963 11.072212 5.686526 13.045306 12.430074 32 H 2.760759 3.816053 4.307098 3.974604 4.780513 33 H 4.116627 4.454891 3.600492 5.440115 5.705876 34 H 2.947705 4.203570 4.620002 4.235615 5.206031 35 H 4.577520 3.790578 4.033220 5.596526 4.954525 36 H 3.410562 2.925403 5.315526 4.185843 3.783055 37 H 4.577640 4.560712 4.306407 5.530254 5.511777 38 H 3.955554 2.861755 4.878235 5.004389 4.169969 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337454 4.694720 7.037924 4.003431 5.209355 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391178 4.668299 8.064581 5.860714 5.183901 45 H 9.207928 9.454707 2.733979 10.574564 10.798424 46 H 7.297918 6.518254 2.654315 8.542083 7.872323 47 H 11.200145 11.071683 4.642962 12.561963 12.449136 48 H 9.711848 8.716075 4.613208 10.926801 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855567 2.533940 9.729633 0.000000 25 C 2.084465 7.646398 5.213776 8.082015 0.000000 26 C 8.894195 3.025433 11.029769 1.398347 9.194431 27 C 8.061307 3.762842 9.671647 1.398261 7.945337 28 C 9.963838 4.404581 12.121823 2.416876 10.058871 29 C 9.225563 4.943087 10.895414 2.416971 8.927052 30 C 10.118804 5.206622 12.066168 2.792830 9.941437 31 C 11.367648 6.610790 13.329288 4.220241 11.045783 32 H 4.770652 4.224788 4.817996 5.677295 5.910541 33 H 3.242814 3.771058 6.090845 4.616636 3.878311 34 H 2.644687 4.384655 5.191432 5.897539 4.125513 35 H 6.310058 4.835076 5.723786 4.810861 6.487524 36 H 5.977611 5.788435 4.313069 6.336925 6.423138 37 H 6.866266 4.695709 5.916854 5.335826 7.509460 38 H 3.744256 5.583459 5.056316 5.568233 3.225019 39 H 4.677007 7.180479 3.364923 7.309979 4.235175 40 H 4.579952 8.490243 2.155678 9.945888 5.813354 41 H 5.646064 9.351301 2.135780 9.736807 5.299495 42 H 1.077184 6.804311 4.890064 8.198333 3.140979 43 H 7.494797 1.076210 9.760311 2.939979 8.429554 44 H 3.124942 8.495848 5.741650 8.693352 1.076915 45 H 9.011476 2.729678 11.279780 2.155525 9.532011 46 H 7.459874 4.019053 8.763170 2.137852 7.239016 47 H 10.810607 5.065863 13.112113 3.397103 10.964010 48 H 9.577581 5.880651 11.040679 3.397268 9.060423 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060214 7.485267 8.364350 33 H 5.683079 4.930816 6.780154 6.161277 6.991099 34 H 6.904077 6.389503 8.132989 7.699871 8.489137 35 H 6.154067 4.566856 7.078233 5.745402 6.907984 36 H 7.641026 6.261817 8.679111 7.487941 8.616832 37 H 6.509837 5.479147 7.585255 6.717507 7.680355 38 H 6.877197 5.237902 7.731424 6.311393 7.489391 39 H 8.691697 6.901279 9.567391 7.968595 9.250518 40 H 11.114512 10.187380 12.340977 11.509893 12.527417 41 H 11.112882 9.373152 12.032939 10.440329 11.731624 42 H 9.171249 8.561795 10.321336 9.782325 10.604335 43 H 2.918823 4.306077 4.251700 5.305726 5.288017 44 H 9.808550 8.415136 10.570432 9.286743 10.334989 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306410 3.327112 0.000000 34 H 9.856683 2.570084 1.773806 0.000000 35 H 8.143559 3.051623 4.220268 4.676700 0.000000 36 H 9.884986 2.508026 4.710711 4.521311 1.771463 37 H 8.978657 2.481899 4.887174 4.824643 1.768657 38 H 8.657701 4.021543 2.529932 3.476781 3.440754 39 H 10.394500 4.259546 4.486745 4.652163 3.443397 40 H 13.879118 4.514132 6.118355 4.702427 6.482707 41 H 12.867565 5.747764 6.554957 6.208623 5.499040 42 H 11.900096 4.686923 3.637227 2.543453 6.701525 43 H 6.622181 5.159573 4.588953 5.145643 5.893028 44 H 11.350339 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867995 6.892928 6.635770 46 H 4.588670 5.532926 4.465405 5.913567 3.687791 47 H 2.665194 8.940579 7.656440 8.957685 8.102575 48 H 2.666931 8.006110 6.663996 8.250477 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784952 0.000000 39 H 3.028818 4.587623 2.402013 0.000000 40 H 5.014957 6.205169 5.974231 4.938198 0.000000 41 H 4.424299 6.190694 4.727868 2.497203 4.284116 42 H 6.213499 6.991143 4.555044 5.339318 4.215649 43 H 6.831302 5.669613 6.558445 8.232410 9.326657 44 H 7.099120 8.263962 3.743658 4.595567 6.582394 45 H 7.974335 6.750564 7.385413 9.197519 11.157817 46 H 5.407399 4.835870 4.356408 5.888403 9.426290 47 H 9.672780 8.510432 8.749169 10.620541 13.244720 48 H 7.710277 7.102978 6.418285 7.943947 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389994 7.450775 0.000000 44 H 5.499775 4.153195 9.282433 0.000000 45 H 11.556349 9.167836 2.261203 10.224054 0.000000 46 H 8.355385 8.021501 4.768568 7.681424 4.279781 47 H 13.081441 11.122978 4.704108 11.483422 2.451530 48 H 10.377529 10.221795 6.322812 9.308866 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692017313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293687893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000403 -0.000003440 -0.000002021 2 9 0.000000196 -0.000003800 -0.000001362 3 9 0.000000398 -0.000000423 -0.000001664 4 8 -0.000000001 0.000001351 0.000000544 5 7 -0.000000827 -0.000001871 0.000002928 6 7 0.000000322 0.000000231 -0.000001260 7 7 -0.000001005 -0.000000150 0.000004024 8 7 -0.000001253 -0.000002333 0.000005042 9 7 -0.000000204 0.000005650 0.000001919 10 6 0.000000066 -0.000000348 -0.000000288 11 6 0.000000501 -0.000000716 -0.000002170 12 6 -0.000000366 -0.000001976 0.000001268 13 6 0.000000121 -0.000000445 -0.000000596 14 6 0.000000924 0.000001066 -0.000003434 15 6 0.000000398 -0.000001050 -0.000001845 16 6 0.000000234 -0.000002110 -0.000001235 17 6 0.000000120 0.000001311 -0.000000449 18 6 0.000000244 -0.000000537 -0.000000958 19 6 0.000000243 -0.000002150 -0.000001567 20 6 0.000000284 0.000001335 -0.000000746 21 6 -0.000001091 -0.000003366 0.000003281 22 6 0.000000243 -0.000002589 -0.000001424 23 6 0.000000342 -0.000000387 -0.000001306 24 6 0.000000124 0.000000745 -0.000000395 25 6 -0.000001428 -0.000000842 0.000004909 26 6 0.000000120 0.000000096 -0.000000317 27 6 0.000000122 0.000002691 0.000000089 28 6 -0.000000016 0.000001369 0.000000230 29 6 0.000000065 0.000003954 0.000000715 30 6 -0.000000041 0.000003286 0.000000827 31 6 -0.000000255 0.000004567 0.000001373 32 1 0.000000597 -0.000001999 -0.000002788 33 1 -0.000000507 -0.000001719 0.000001721 34 1 -0.000000314 -0.000003456 0.000000589 35 1 0.000000836 0.000002361 -0.000002814 36 1 0.000001009 0.000001363 -0.000003701 37 1 0.000001268 0.000000751 -0.000004815 38 1 -0.000000416 0.000001507 0.000001880 39 1 0.000000096 0.000002639 0.000000040 40 1 0.000000346 -0.000003505 -0.000001965 41 1 0.000000275 0.000002665 -0.000000589 42 1 -0.000000915 -0.000004660 0.000002733 43 1 0.000000168 -0.000003513 -0.000001336 44 1 -0.000001574 0.000000368 0.000006182 45 1 0.000000121 -0.000001392 -0.000000723 46 1 0.000000134 0.000003180 0.000000029 47 1 -0.000000070 0.000000843 0.000000338 48 1 -0.000000036 0.000005451 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000034 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= 6.41D-11 DEPred=-2.10D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.02543235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79459 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05723 0.00000 0.00000 -0.00000 -0.00000 1.05723 D12 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 -0.00000 0.00000 -0.00000 -0.00000 1.96304 D14 -2.24692 0.00000 0.00000 0.00000 0.00000 -2.24692 D15 -0.17737 -0.00000 0.00000 -0.00000 -0.00000 -0.17737 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02224 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01437 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 0.00000 0.00000 -0.00000 -0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D23 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01791 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 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3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00403 D86 -3.13595 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03547 -0.00000 0.00000 -0.00004 -0.00004 -3.03551 D90 0.10637 -0.00000 0.00000 -0.00004 -0.00004 0.10633 D91 0.11192 -0.00000 0.00000 -0.00005 -0.00005 0.11188 D92 -3.02942 -0.00000 0.00000 -0.00005 -0.00005 -3.02947 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000029 0.000004 NO Predicted change in Energy=-1.042813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591607 2.605001 2 9 0 -3.552944 -0.920467 1.743591 3 9 0 -6.929923 -0.948426 -1.487238 4 8 0 -0.781897 0.294417 -1.226487 5 7 0 -2.161059 1.985834 0.795437 6 7 0 1.557125 -1.052895 0.243440 7 7 0 -1.950196 2.721888 -0.316273 8 7 0 -3.767421 3.465813 0.787348 9 7 0 8.635619 0.817385 -1.739853 10 6 0 -1.499675 -0.194219 -0.122507 11 6 0 -0.867838 -1.558419 0.270550 12 6 0 -1.360724 0.809224 1.041902 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773107 -2.485082 -0.938214 15 6 0 0.485780 -1.379688 0.890910 16 6 0 -3.928624 -0.755503 0.453831 17 6 0 -3.409840 -0.237382 -1.795167 18 6 0 2.648443 -0.944547 1.073023 19 6 0 -5.262025 -0.945830 0.152875 20 6 0 -4.739058 -0.419181 -2.150579 21 6 0 -3.254298 2.433110 1.428337 22 6 0 2.387834 -1.199242 2.391995 23 6 0 -5.642916 -0.770318 -1.165504 24 6 0 3.942551 -0.573192 0.491530 25 6 0 -2.938432 3.596717 -0.272028 26 6 0 5.117090 -0.565992 1.250334 27 6 0 4.007936 -0.215505 -0.858625 28 6 0 6.324076 -0.208052 0.682065 29 6 0 5.210738 0.143244 -1.437244 30 6 0 6.377871 0.149746 -0.668847 31 6 0 7.623602 0.518308 -1.260306 32 1 0 -1.528120 -1.995594 1.020875 33 1 0 -0.314392 1.100778 1.115776 34 1 0 -1.681952 0.381175 1.986602 35 1 0 -0.089568 -2.061798 -1.669587 36 1 0 -1.750880 -2.614193 -1.399436 37 1 0 -0.400400 -3.461561 -0.634119 38 1 0 -1.004132 1.236127 -1.314553 39 1 0 -2.679874 0.031771 -2.543815 40 1 0 -5.973355 -1.216777 0.917387 41 1 0 -5.075835 -0.292620 -3.168447 42 1 0 -3.625310 1.984701 2.334762 43 1 0 3.061754 -1.176696 3.230775 44 1 0 -3.056506 4.353975 -1.028575 45 1 0 5.093230 -0.849702 2.293132 46 1 0 3.098803 -0.222860 -1.441283 47 1 0 7.227958 -0.206420 1.273761 48 1 0 5.254355 0.419851 -2.480753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532004 4.239813 6.277808 0.000000 5 N 4.945815 3.359007 6.046697 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833577 7 N 5.861023 4.480914 6.296034 2.843595 1.349866 8 N 7.011077 4.494425 5.887331 4.798608 2.184217 9 N 9.332587 12.795140 15.667418 9.445986 11.151736 10 C 3.792992 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167445 6.369389 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982113 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237583 9.914637 4.311613 5.638749 19 C 6.511298 2.334947 2.339200 4.848959 4.315499 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787849 3.381575 5.783215 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037025 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607280 11.057441 5.101445 6.625332 25 C 6.977949 4.984505 6.169850 4.057933 2.082963 26 C 4.699757 8.691286 12.360059 6.455462 7.725943 27 C 4.959938 8.027167 10.980395 4.830926 6.755613 28 C 6.070184 9.959413 13.450744 7.374951 8.764902 29 C 6.275321 9.383567 12.189745 5.998245 7.919810 30 C 6.752023 10.275520 13.378084 7.182908 8.855996 31 C 8.175698 11.662275 14.629009 8.408548 10.105410 32 H 2.792025 2.403774 6.047037 3.294182 4.037722 33 H 3.250912 3.868825 7.398659 2.520908 2.072708 34 H 3.180730 2.292147 6.432465 3.337899 2.055079 35 H 4.378753 4.994737 6.932770 2.495477 5.172112 36 H 4.823063 3.999346 5.441045 3.070643 5.113312 37 H 3.908744 4.695658 7.048286 3.821493 5.900650 38 H 5.136570 4.527647 6.317997 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325221 3.903606 40 H 6.927743 2.574646 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.645999 2.965589 5.842206 4.860510 2.124513 43 H 2.444681 6.784659 11.051938 6.066713 6.573449 44 H 7.932847 5.979222 6.582490 4.657578 3.120407 45 H 4.431689 8.663910 12.603854 6.943619 7.931460 46 H 4.881841 7.407822 10.055043 3.920911 6.127593 47 H 6.771004 10.814734 14.443659 8.405942 9.653415 48 H 7.094601 9.859516 12.301051 6.166461 8.256760 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585280 10.849572 12.931988 0.000000 10 C 3.196134 2.957059 4.400721 10.313261 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553948 12 C 3.552306 2.418760 3.593668 10.376180 1.543390 13 C 4.629819 3.287480 4.147085 11.734630 1.526369 14 C 2.979505 5.374467 6.881615 10.003652 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497832 4.074247 4.237538 12.850932 2.558710 17 C 5.430628 3.615932 4.528896 12.091678 2.539367 18 C 1.375108 6.043209 7.790776 6.845653 4.381685 19 C 6.820592 4.963917 4.700957 14.136331 3.846561 20 C 6.765711 4.583530 4.966757 13.437998 3.828483 21 C 6.058548 2.197211 1.319333 12.410404 3.519471 22 C 2.308199 6.444260 7.888269 7.757176 4.737670 23 C 7.342041 5.152949 5.027516 14.378012 4.311168 24 C 2.445797 6.799601 8.708888 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993242 4.057533 26 C 3.731522 7.950531 9.767514 4.820270 6.767901 27 C 2.814648 6.664966 8.758853 4.822746 5.556627 28 C 4.861067 8.834297 10.739957 3.501491 7.865025 29 C 4.195752 7.693177 9.828307 3.503691 6.846318 30 C 5.051555 8.723356 10.772361 2.586546 7.903957 31 C 6.444538 9.869376 11.943035 1.159134 9.221522 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983598 2.711940 4.198173 9.398810 2.148316 34 H 3.948011 3.294560 3.911826 10.978571 2.193774 35 H 2.718300 5.308206 7.079379 9.188228 2.805300 36 H 4.009937 5.448553 6.768673 10.943993 2.747712 37 H 3.225475 6.382629 7.832363 10.058910 3.485065 38 H 3.771869 2.024621 4.126167 9.658210 1.926766 39 H 5.186275 3.568068 4.906327 11.371188 2.703085 40 H 7.562353 5.763749 5.177809 14.987356 4.705402 41 H 7.497676 5.195361 5.611246 13.830291 4.698548 42 H 6.360680 3.221403 2.146713 12.972876 3.912057 43 H 3.347149 7.273248 8.611669 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235979 4.891907 45 H 4.092257 8.317157 9.970065 5.620736 7.052048 46 H 2.429819 5.952276 8.106672 5.641594 4.783931 47 H 5.825499 9.764308 11.602597 3.480166 8.838626 48 H 4.822833 7.867014 10.067314 3.484238 7.180204 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858305 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376083 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869307 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430219 5.995455 5.367908 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167892 6.493156 24 C 4.915216 5.508059 6.981465 5.285539 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151606 26 C 6.145262 6.625462 8.270996 6.570165 4.715964 27 C 5.181856 5.786587 6.988450 5.292985 4.101436 28 C 7.329152 7.760186 9.367132 7.627594 5.958360 29 C 6.539213 7.055056 8.251944 6.554658 5.483143 30 C 7.503373 7.952826 9.363894 7.625705 6.284008 31 C 8.874732 9.279166 10.659617 8.923499 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542353 4.879642 40 H 5.157656 5.039498 3.415598 5.665194 6.461243 41 H 5.579980 5.722162 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750655 6.231083 5.504987 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007646 45 H 6.334624 6.780202 8.538488 6.894199 4.845174 46 H 4.521983 5.207570 6.144337 4.512474 3.688531 47 H 8.268994 8.651634 10.348434 8.608263 6.854203 48 H 6.997461 7.504664 8.500760 6.866467 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188878 6.810078 4.132192 4.811312 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707101 1.466546 9.218339 9.076057 25 C 4.522075 4.152407 7.324303 5.119996 4.785253 26 C 9.082691 9.060441 2.503789 10.443884 10.427436 27 C 8.062452 7.476697 2.472041 9.353539 8.844238 28 C 10.269842 10.044235 3.769026 11.621622 11.421970 29 C 9.376132 8.636397 3.748345 10.648631 9.991177 30 C 10.406908 9.859907 4.259135 11.720184 11.229663 31 C 11.747970 11.072217 5.686527 13.045312 12.430078 32 H 2.760758 3.816055 4.307098 3.974604 4.780515 33 H 4.116628 4.454892 3.600497 5.440115 5.705876 34 H 2.947705 4.203569 4.620009 4.235614 5.206029 35 H 4.577517 3.790577 4.033220 5.596522 4.954523 36 H 3.410556 2.925403 5.315526 4.185838 3.783054 37 H 4.577637 4.560713 4.306406 5.530250 5.511777 38 H 3.955556 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694719 7.037930 4.003434 5.209354 43 H 7.533539 8.247662 2.209210 8.877616 9.507127 44 H 5.391185 4.668304 8.064582 5.860723 5.183907 45 H 9.207919 9.454699 2.733980 10.574557 10.798417 46 H 7.297938 6.518273 2.654316 8.542100 7.872338 47 H 11.200139 11.071677 4.642962 12.561959 12.449131 48 H 9.711866 8.716092 4.613208 10.926817 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855577 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213782 8.082023 0.000000 26 C 8.894179 3.025431 11.029766 1.398348 9.194409 27 C 8.061352 3.762844 9.671656 1.398261 7.945386 28 C 9.963830 4.404580 12.121821 2.416876 10.058858 29 C 9.225610 4.943089 10.895423 2.416971 8.927104 30 C 10.118825 5.206623 12.066172 2.792830 9.941458 31 C 11.367672 6.610791 13.329293 4.220242 11.045808 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771055 6.090846 4.616647 3.878311 34 H 2.644687 4.384657 5.191430 5.897549 4.125513 35 H 6.310059 4.835077 5.723783 4.810859 6.487525 36 H 5.977611 5.788436 4.313066 6.336924 6.423140 37 H 6.866266 4.695711 5.916852 5.335821 7.509461 38 H 3.744257 5.583453 5.056318 5.568235 3.225021 39 H 4.677006 7.180478 3.364922 7.309980 4.235175 40 H 4.579958 8.490244 2.155678 9.945891 5.813362 41 H 5.646063 9.351301 2.135780 9.736809 5.299498 42 H 1.077184 6.804312 4.890064 8.198344 3.140979 43 H 7.494797 1.076210 9.760311 2.939980 8.429550 44 H 3.124942 8.495843 5.741659 8.693359 1.076915 45 H 9.011434 2.729675 11.279774 2.155525 9.531961 46 H 7.459945 4.019057 8.763185 2.137852 7.239098 47 H 10.810583 5.065861 13.112109 3.397103 10.963978 48 H 9.577649 5.880653 11.040692 3.397269 9.060502 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683065 4.930860 6.780148 6.161319 6.991118 34 H 6.904070 6.389536 8.132988 7.699903 8.489153 35 H 6.154077 4.566837 7.078240 5.745385 6.907980 36 H 7.641035 6.261801 8.679118 7.487925 8.616828 37 H 6.509852 5.479116 7.585265 6.717477 7.680346 38 H 6.877182 5.237932 7.731414 6.311423 7.489401 39 H 8.691693 6.901291 9.567389 7.968606 9.250523 40 H 11.114510 10.187391 12.340977 11.509903 12.527422 41 H 11.112879 9.373160 12.032937 10.440337 11.731627 42 H 9.171236 8.561838 10.321330 9.782369 10.604356 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808525 8.415187 10.570416 9.286797 10.335009 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306431 3.327110 0.000000 34 H 9.856701 2.570082 1.773805 0.000000 35 H 8.143553 3.051623 4.220271 4.676700 0.000000 36 H 9.884981 2.508026 4.710711 4.521309 1.771463 37 H 8.978646 2.481899 4.887175 4.824643 1.768657 38 H 8.657713 4.021543 2.529933 3.476781 3.440753 39 H 10.394505 4.259549 4.486746 4.652162 3.443397 40 H 13.879125 4.514131 6.118356 4.702426 6.482703 41 H 12.867568 5.747767 6.554957 6.208621 5.499038 42 H 11.900120 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159573 4.588950 5.145645 5.893028 44 H 11.350363 6.844942 4.764527 5.173377 7.097588 45 H 4.571778 6.839151 5.867957 6.892903 6.635791 46 H 4.588670 5.532922 4.465476 5.913618 3.687754 47 H 2.665194 8.940582 7.656421 8.957673 8.102588 48 H 2.666931 8.006106 6.664055 8.250522 5.947612 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028821 4.587625 2.402014 0.000000 40 H 5.014950 6.205164 5.974233 4.938198 0.000000 41 H 4.424299 6.190695 4.727870 2.497203 4.284116 42 H 6.213497 6.991143 4.555045 5.339316 4.215652 43 H 6.831303 5.669614 6.558440 8.232409 9.326658 44 H 7.099124 8.263964 3.743661 4.595569 6.582404 45 H 7.974355 6.750599 7.385384 9.197510 11.157810 46 H 5.407370 4.835816 4.356464 5.888422 9.426306 47 H 9.672792 8.510453 8.749150 10.620535 13.244716 48 H 7.710252 7.102934 6.418332 7.943964 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389994 7.450778 0.000000 44 H 5.499780 4.153195 9.282428 0.000000 45 H 11.556343 9.167798 2.261193 10.224001 0.000000 46 H 8.355397 8.021567 4.768574 7.681509 4.279781 47 H 13.081436 11.122957 4.704105 11.483386 2.451529 48 H 10.377541 10.221858 6.322817 9.308950 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685612582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287283277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3310 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000297 -0.000003488 -0.000002188 2 9 0.000000168 -0.000003787 -0.000001433 3 9 0.000000374 -0.000000416 -0.000001663 4 8 -0.000000159 0.000001619 0.000000510 5 7 -0.000000625 -0.000001935 0.000002535 6 7 0.000000273 0.000000183 -0.000001158 7 7 -0.000001187 -0.000000359 0.000003985 8 7 -0.000001559 -0.000002453 0.000004624 9 7 -0.000000117 0.000005694 0.000001814 10 6 0.000000029 -0.000000409 -0.000000148 11 6 0.000000591 -0.000000713 -0.000002029 12 6 -0.000000440 -0.000001963 0.000001239 13 6 0.000000128 -0.000000364 -0.000000652 14 6 0.000000935 0.000001038 -0.000003435 15 6 0.000000333 -0.000001115 -0.000001746 16 6 0.000000252 -0.000002064 -0.000001145 17 6 0.000000232 0.000001317 -0.000000343 18 6 0.000000380 -0.000000555 -0.000001073 19 6 0.000000310 -0.000002147 -0.000001509 20 6 0.000000250 0.000001334 -0.000000783 21 6 -0.000000920 -0.000003239 0.000003592 22 6 0.000000267 -0.000002494 -0.000001441 23 6 0.000000320 -0.000000411 -0.000001336 24 6 0.000000103 0.000000727 -0.000000447 25 6 -0.000001112 -0.000000696 0.000005228 26 6 0.000000063 0.000000086 -0.000000376 27 6 0.000000117 0.000002704 0.000000163 28 6 0.000000024 0.000001332 0.000000183 29 6 0.000000031 0.000003989 0.000000775 30 6 0.000000058 0.000003326 0.000000727 31 6 -0.000000444 0.000004494 0.000001593 32 1 0.000000659 -0.000002027 -0.000002829 33 1 -0.000000582 -0.000001713 0.000001693 34 1 -0.000000306 -0.000003453 0.000000574 35 1 0.000000818 0.000002344 -0.000002796 36 1 0.000001019 0.000001352 -0.000003697 37 1 0.000001266 0.000000766 -0.000004830 38 1 -0.000000376 0.000001473 0.000001833 39 1 0.000000115 0.000002648 0.000000021 40 1 0.000000343 -0.000003499 -0.000001975 41 1 0.000000269 0.000002663 -0.000000604 42 1 -0.000000977 -0.000004699 0.000002852 43 1 0.000000211 -0.000003485 -0.000001290 44 1 -0.000001586 0.000000335 0.000006187 45 1 0.000000122 -0.000001455 -0.000000709 46 1 0.000000150 0.000003226 0.000000056 47 1 -0.000000071 0.000000797 0.000000322 48 1 -0.000000043 0.000005490 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001976 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 0.000000060 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= -4.41D-11 DEPred=-1.04D-11 R= 4.23D+00 Trust test= 4.23D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.41227390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.911744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591631 2.605008 2 9 0 -3.552940 -0.920428 1.743606 3 9 0 -6.929929 -0.948419 -1.487211 4 8 0 -0.781895 0.294385 -1.226503 5 7 0 -2.161035 1.985838 0.795404 6 7 0 1.557119 -1.052903 0.243449 7 7 0 -1.950175 2.721873 -0.316319 8 7 0 -3.767390 3.465824 0.787298 9 7 0 8.635592 0.817458 -1.739837 10 6 0 -1.499671 -0.194232 -0.122513 11 6 0 -0.867843 -1.558431 0.270560 12 6 0 -1.360707 0.809227 1.041881 13 6 0 -2.968093 -0.399485 -0.485016 14 6 0 -0.773116 -2.485109 -0.938193 15 6 0 0.485776 -1.379701 0.890919 16 6 0 -3.928623 -0.755484 0.453844 17 6 0 -3.409842 -0.237409 -1.795165 18 6 0 2.648438 -0.944561 1.073030 19 6 0 -5.262026 -0.945807 0.152896 20 6 0 -4.739063 -0.419205 -2.150570 21 6 0 -3.254268 2.433130 1.428303 22 6 0 2.387833 -1.199265 2.392001 23 6 0 -5.642920 -0.770316 -1.165485 24 6 0 3.942544 -0.573194 0.491538 25 6 0 -2.938406 3.596708 -0.272082 26 6 0 5.117100 -0.566090 1.250315 27 6 0 4.007906 -0.215396 -0.858589 28 6 0 6.324082 -0.208131 0.682049 29 6 0 5.210703 0.143374 -1.437205 30 6 0 6.377854 0.149782 -0.668834 31 6 0 7.623580 0.518364 -1.260290 32 1 0 -1.528128 -1.995593 1.020890 33 1 0 -0.314372 1.100775 1.115744 34 1 0 -1.681931 0.381194 1.986590 35 1 0 -0.089574 -2.061837 -1.669570 36 1 0 -1.750889 -2.614219 -1.399415 37 1 0 -0.400415 -3.461587 -0.634087 38 1 0 -1.004127 1.236095 -1.314581 39 1 0 -2.679876 0.031724 -2.543820 40 1 0 -5.973355 -1.216733 0.917415 41 1 0 -5.075842 -0.292660 -3.168439 42 1 0 -3.625278 1.984737 2.334736 43 1 0 3.061754 -1.176715 3.230780 44 1 0 -3.056480 4.353954 -1.028642 45 1 0 5.093257 -0.849896 2.293087 46 1 0 3.098759 -0.222680 -1.441226 47 1 0 7.227979 -0.206575 1.273723 48 1 0 5.254303 0.420069 -2.480692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532020 4.239812 6.277806 0.000000 5 N 4.945836 3.358998 6.046697 2.975088 0.000000 6 N 2.557870 5.327356 8.662337 3.073586 4.833557 7 N 5.861046 4.480904 6.296029 2.843591 1.349866 8 N 7.011098 4.494410 5.887324 4.798604 2.184217 9 N 9.332586 12.795113 15.667405 9.445961 11.151668 10 C 3.793003 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383593 3.809153 12 C 3.549708 2.879238 6.364107 2.397009 1.444192 13 C 4.968305 2.362241 4.123332 2.410544 2.824992 14 C 3.953186 4.167456 6.369394 2.794421 4.992098 15 C 1.745062 4.153219 7.799627 2.982119 4.282707 16 C 5.203667 1.353452 3.579491 3.718560 3.279616 17 C 6.194921 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914634 4.311616 5.638736 19 C 6.511298 2.334948 2.339200 4.848958 4.315496 20 C 7.345608 4.101551 2.349470 4.125807 4.594477 21 C 5.787867 3.381563 5.783215 4.211277 1.340071 22 C 1.711850 5.982554 10.096133 5.037037 5.778079 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607267 11.057437 5.101439 6.625303 25 C 6.977972 4.984493 6.169844 4.057929 2.082963 26 C 4.699758 8.691287 12.360062 6.455477 7.725964 27 C 4.959935 8.027133 10.980379 4.830883 6.755512 28 C 6.070184 9.959409 13.450744 7.374958 8.764905 29 C 6.275318 9.383532 12.189728 5.998203 7.919706 30 C 6.752022 10.275499 13.378075 7.182890 8.855942 31 C 8.175696 11.662251 14.628998 8.408527 10.105347 32 H 2.792024 2.403780 6.047032 3.294183 4.037723 33 H 3.250941 3.868823 7.398660 2.520906 2.072708 34 H 3.180744 2.292146 6.432469 3.337899 2.055079 35 H 4.378745 4.994746 6.932779 2.495476 5.172110 36 H 4.823056 3.999362 5.441052 3.070639 5.113313 37 H 3.908728 4.695671 7.048290 3.821493 5.900649 38 H 5.136591 4.527643 6.317993 0.971577 2.520434 39 H 6.388165 4.477818 4.487767 2.325219 3.903610 40 H 6.927742 2.574646 2.601779 5.816453 4.980475 41 H 8.293886 5.180879 2.587313 4.749075 5.422149 42 H 5.646013 2.965578 5.842209 4.860508 2.124513 43 H 2.444683 6.784655 11.051936 6.066725 6.573456 44 H 7.932871 5.979208 6.582481 4.657573 3.120406 45 H 4.431691 8.663926 12.603863 6.943653 7.931532 46 H 4.881836 7.407773 10.055018 3.920834 6.127438 47 H 6.771006 10.814739 14.443664 8.405960 9.653447 48 H 7.094598 9.859469 12.301027 6.166398 8.256613 6 7 8 9 10 6 N 0.000000 7 N 5.182990 0.000000 8 N 7.004646 2.252489 0.000000 9 N 7.585279 10.849500 12.931907 0.000000 10 C 3.196125 2.957056 4.400717 10.313235 0.000000 11 C 2.477243 4.453861 5.823876 10.000091 1.553948 12 C 3.552285 2.418759 3.593667 10.376127 1.543390 13 C 4.629813 3.287475 4.147080 11.734609 1.526369 14 C 2.979511 5.374463 6.881613 10.003668 2.537978 15 C 1.293751 4.920792 6.448199 8.841261 2.524754 16 C 5.497826 4.074239 4.237527 12.850910 2.558710 17 C 5.430624 3.615932 4.528895 12.091662 2.539366 18 C 1.375108 6.043201 7.790763 6.845651 4.381681 19 C 6.820587 4.963909 4.700945 14.136312 3.846560 20 C 6.765708 4.583529 4.966756 13.437984 3.828483 21 C 6.058527 2.197211 1.319333 12.410329 3.519470 22 C 2.308199 6.444272 7.888276 7.757174 4.737675 23 C 7.342037 5.152944 5.027510 14.377997 4.311168 24 C 2.445796 6.799576 8.708858 5.379373 5.489843 25 C 6.488019 1.320565 1.351530 11.993163 4.057530 26 C 3.731518 7.950561 9.767542 4.820271 6.767909 27 C 2.814651 6.664858 8.758741 4.822745 5.556587 28 C 4.861064 8.834307 10.739964 3.501492 7.865025 29 C 4.195754 7.693063 9.828187 3.503689 6.846278 30 C 5.051554 8.723301 10.772299 2.586546 7.903937 31 C 6.444537 9.869312 11.942962 1.159134 9.221499 32 H 3.318408 4.921457 5.907278 10.901196 2.133795 33 H 2.983573 2.711939 4.198174 9.398748 2.148315 34 H 3.947989 3.294560 3.911827 10.978518 2.193775 35 H 2.718306 5.308202 7.079377 9.188242 2.805300 36 H 4.009941 5.448549 6.768671 10.944007 2.747713 37 H 3.225487 6.382625 7.832361 10.058943 3.485065 38 H 3.771863 2.024616 4.126162 9.658171 1.926766 39 H 5.186271 3.568070 4.906331 11.371173 2.703085 40 H 7.562349 5.763740 5.177794 14.987337 4.705402 41 H 7.497674 5.195362 5.611248 13.830281 4.698547 42 H 6.360659 3.221403 2.146714 12.972803 3.912056 43 H 3.347149 7.273262 8.611677 7.729905 5.745994 44 H 7.220638 2.096426 2.142850 12.235896 4.891903 45 H 4.092249 8.317240 9.970151 5.620737 7.052072 46 H 2.429826 5.952104 8.106503 5.641594 4.783866 47 H 5.825494 9.764351 11.602640 3.480167 8.838637 48 H 4.822836 7.866849 10.067141 3.484236 7.180149 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169652 3.064034 1.389536 3.858314 4.479687 17 C 3.531866 3.652839 1.392085 3.569157 4.867825 18 C 3.658555 4.376070 5.854062 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869316 5.811211 20 C 4.705959 4.807710 2.431211 4.633201 6.121449 21 C 4.792489 2.524273 3.430217 5.995455 5.367903 22 C 3.902427 4.461885 6.132114 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167897 6.493155 24 C 4.915215 5.508033 6.981457 5.285546 3.572003 25 C 5.581859 3.462034 4.001971 6.490044 6.151604 26 C 6.145258 6.625475 8.271002 6.570148 4.715961 27 C 5.181857 5.786505 6.988420 5.293024 4.101437 28 C 7.329148 7.760185 9.367133 7.627583 5.958357 29 C 6.539214 7.054974 8.251913 6.554695 5.483143 30 C 7.503371 7.952782 9.363878 7.625718 6.284006 31 C 8.874730 9.279116 10.659599 8.923514 7.692763 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616017 34 H 2.714709 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728594 38 H 3.215684 2.421215 2.687092 3.747318 3.731813 39 H 3.705778 3.898970 2.123131 3.542346 4.879642 40 H 5.157658 5.039497 3.415598 5.665205 6.461241 41 H 5.579977 5.722165 3.413909 5.319236 6.970770 42 H 4.941489 2.860346 3.750654 6.231084 5.504980 43 H 4.934607 5.319155 7.125328 5.813644 3.485946 44 H 6.436952 4.441599 4.785240 7.210735 7.007645 45 H 6.334615 6.780255 8.538507 6.894159 4.845168 46 H 4.521987 5.207445 6.144289 4.512543 3.688534 47 H 8.268989 8.651654 10.348442 8.608240 6.854200 48 H 6.997465 7.504553 8.500717 6.866523 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740131 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077299 2.420073 0.000000 21 C 3.401703 4.188881 6.810063 4.132187 4.811315 22 C 6.622010 7.215993 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873367 7.707096 1.466545 9.218331 9.076053 25 C 4.522065 4.152407 7.324294 5.119986 4.785252 26 C 9.082694 9.060448 2.503789 10.443886 10.427441 27 C 8.062423 7.476673 2.472041 9.353515 8.844219 28 C 10.269841 10.044238 3.769025 11.621621 11.421972 29 C 9.376102 8.636373 3.748344 10.648605 9.991157 30 C 10.406891 9.859895 4.259134 11.720169 11.229654 31 C 11.747950 11.072203 5.686525 13.045295 12.430067 32 H 2.760758 3.816048 4.307098 3.974602 4.780508 33 H 4.116627 4.454892 3.600482 5.440115 5.705877 34 H 2.947707 4.203572 4.619991 4.235617 5.206034 35 H 4.577526 3.790580 4.033221 5.596532 4.954528 36 H 3.410570 2.925400 5.315527 4.185851 3.783054 37 H 4.577645 4.560710 4.306411 5.530258 5.511776 38 H 3.955552 2.861755 4.878235 5.004387 4.169969 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337452 4.694723 7.037912 4.003430 5.209359 43 H 7.533537 8.247665 2.209210 8.877613 9.507128 44 H 5.391174 4.668301 8.064576 5.860710 5.183903 45 H 9.207934 9.454715 2.733979 10.574569 10.798430 46 H 7.297894 6.518234 2.654315 8.542064 7.872308 47 H 11.200145 11.071687 4.642961 12.561964 12.449139 48 H 9.711825 8.716056 4.613207 10.926782 10.033978 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763975 8.793901 0.000000 24 C 7.855546 2.533939 9.729629 0.000000 25 C 2.084465 7.646405 5.213776 8.081996 0.000000 26 C 8.894200 3.025434 11.029770 1.398347 9.194441 27 C 8.061248 3.762840 9.671637 1.398261 7.945273 28 C 9.963831 4.404581 12.121822 2.416876 10.058868 29 C 9.225500 4.943085 10.895402 2.416971 8.926982 30 C 10.118766 5.206621 12.066161 2.792829 9.941398 31 C 11.367604 6.610788 13.329280 4.220240 11.045736 32 H 4.770653 4.224788 4.817992 5.677295 5.910541 33 H 3.242815 3.771065 6.090846 4.616615 3.878310 34 H 2.644687 4.384653 5.191434 5.897520 4.125514 35 H 6.310058 4.835073 5.723791 4.810864 6.487522 36 H 5.977613 5.788433 4.313073 6.336929 6.423136 37 H 6.866266 4.695704 5.916855 5.335835 7.509458 38 H 3.744254 5.583468 5.056315 5.568226 3.225016 39 H 4.677012 7.180483 3.364923 7.309977 4.235179 40 H 4.579950 8.490240 2.155678 9.945882 5.813350 41 H 5.646069 9.351303 2.135780 9.736806 5.299499 42 H 1.077185 6.804311 4.890066 8.198311 3.140979 43 H 7.494801 1.076210 9.760310 2.939978 8.429563 44 H 3.124942 8.495857 5.741649 8.693334 1.076915 45 H 9.011508 2.729681 11.279785 2.155524 9.532050 46 H 7.459790 4.019050 8.763155 2.137852 7.238921 47 H 10.810616 5.065865 13.112115 3.397103 10.964025 48 H 9.577496 5.880648 11.040663 3.397268 9.060323 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801115 6.111400 8.060213 7.485269 8.364350 33 H 5.683083 4.930759 6.780147 6.161219 6.991066 34 H 6.904076 6.389460 8.132980 7.699827 8.489108 35 H 6.154058 4.566878 7.078228 5.745423 6.907992 36 H 7.641019 6.261834 8.679108 7.487958 8.616839 37 H 6.509826 5.479183 7.585252 6.717543 7.680373 38 H 6.877207 5.237864 7.731427 6.311354 7.489373 39 H 8.691701 6.901268 9.567393 7.968582 9.250512 40 H 11.114511 10.187367 12.340974 11.509878 12.527407 41 H 11.112885 9.373145 12.032940 10.440321 11.731620 42 H 9.171251 8.561740 10.321328 9.782266 10.604298 43 H 2.918826 4.306074 4.251701 5.305723 5.288015 44 H 9.808562 8.415071 10.570431 9.286670 10.334949 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306373 3.327115 0.000000 34 H 9.856651 2.570087 1.773806 0.000000 35 H 8.143567 3.051623 4.220263 4.676698 0.000000 36 H 9.884994 2.508026 4.710710 4.521314 1.771463 37 H 8.978677 2.481899 4.887173 4.824644 1.768657 38 H 8.657679 4.021543 2.529931 3.476781 3.440753 39 H 10.394492 4.259541 4.486746 4.652165 3.443396 40 H 13.879107 4.514131 6.118355 4.702428 6.482714 41 H 12.867560 5.747759 6.554958 6.208626 5.499042 42 H 11.900053 4.686924 3.637228 2.543453 6.701525 43 H 6.622179 5.159573 4.588962 5.145642 5.893025 44 H 11.350290 6.844939 4.764527 5.173377 7.097584 45 H 4.571779 6.839141 5.868024 6.892945 6.635751 46 H 4.588670 5.532930 4.465321 5.913508 3.687831 47 H 2.665194 8.940577 7.656447 8.957686 8.102564 48 H 2.666930 8.006114 6.663922 8.250421 5.947671 36 37 38 39 40 36 H 0.000000 37 H 1.768485 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028810 4.587618 2.402015 0.000000 40 H 5.014966 6.205175 5.974229 4.938198 0.000000 41 H 4.424295 6.190691 4.727869 2.497203 4.284116 42 H 6.213502 6.991144 4.555043 5.339322 4.215646 43 H 6.831300 5.669608 6.558456 8.232414 9.326654 44 H 7.099117 8.263960 3.743656 4.595571 6.582389 45 H 7.974318 6.750534 7.385440 9.197528 11.157820 46 H 5.407429 4.835929 4.356344 5.888383 9.426271 47 H 9.672770 8.510419 8.749181 10.620546 13.244719 48 H 7.710303 7.103030 6.418228 7.943928 11.844262 41 42 43 44 45 41 H 0.000000 42 H 6.129895 0.000000 43 H 10.389996 7.450777 0.000000 44 H 5.499779 4.153195 9.282444 0.000000 45 H 11.556355 9.167864 2.261212 10.224097 0.000000 46 H 8.355372 8.021425 4.768563 7.681326 4.279781 47 H 13.081445 11.122984 4.704112 11.483440 2.451531 48 H 10.377517 10.221716 6.322807 9.308760 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3699507478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3301177998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3326 2921. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000500 -0.000003478 -0.000001901 2 9 0.000000215 -0.000003797 -0.000001356 3 9 0.000000424 -0.000000415 -0.000001661 4 8 0.000000043 0.000001181 0.000000555 5 7 -0.000001160 -0.000001863 0.000003305 6 7 0.000000351 0.000000287 -0.000001384 7 7 -0.000000825 -0.000000107 0.000003927 8 7 -0.000001101 -0.000002541 0.000005239 9 7 -0.000000323 0.000005605 0.000002004 10 6 0.000000106 -0.000000340 -0.000000398 11 6 0.000000403 -0.000000669 -0.000002219 12 6 -0.000000335 -0.000002032 0.000001200 13 6 0.000000115 -0.000000479 -0.000000555 14 6 0.000000933 0.000001085 -0.000003461 15 6 0.000000518 -0.000001038 -0.000001871 16 6 0.000000196 -0.000002106 -0.000001264 17 6 0.000000088 0.000001316 -0.000000460 18 6 0.000000069 -0.000000625 -0.000000933 19 6 0.000000244 -0.000002153 -0.000001614 20 6 0.000000282 0.000001345 -0.000000734 21 6 -0.000001114 -0.000003296 0.000003113 22 6 0.000000152 -0.000002564 -0.000001312 23 6 0.000000338 -0.000000405 -0.000001230 24 6 0.000000146 0.000000744 -0.000000371 25 6 -0.000001639 -0.000000707 0.000004856 26 6 0.000000213 0.000000106 -0.000000209 27 6 0.000000110 0.000002698 -0.000000032 28 6 -0.000000019 0.000001396 0.000000192 29 6 0.000000143 0.000003949 0.000000696 30 6 -0.000000062 0.000003284 0.000000845 31 6 -0.000000086 0.000004622 0.000001238 32 1 0.000000608 -0.000001999 -0.000002774 33 1 -0.000000418 -0.000001728 0.000001748 34 1 -0.000000343 -0.000003455 0.000000603 35 1 0.000000830 0.000002358 -0.000002791 36 1 0.000000994 0.000001365 -0.000003703 37 1 0.000001272 0.000000736 -0.000004799 38 1 -0.000000437 0.000001566 0.000001887 39 1 0.000000112 0.000002651 0.000000024 40 1 0.000000356 -0.000003504 -0.000001981 41 1 0.000000280 0.000002669 -0.000000594 42 1 -0.000000838 -0.000004593 0.000002599 43 1 0.000000133 -0.000003513 -0.000001359 44 1 -0.000001554 0.000000376 0.000006166 45 1 0.000000108 -0.000001366 -0.000000722 46 1 0.000000090 0.000003156 0.000000026 47 1 -0.000000073 0.000000846 0.000000355 48 1 -0.000000046 0.000005432 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000082 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= 2.32D-11 DEPred=-3.91D-11 R=-5.93D-01 Trust test=-5.93D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.97604864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46623 0.53377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 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-0.00350 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D100 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00001 -0.00000 -0.00001 0.01255 D103 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00001 -0.00000 -0.00001 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.728184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591619 2.605005 2 9 0 -3.552942 -0.920449 1.743598 3 9 0 -6.929925 -0.948423 -1.487226 4 8 0 -0.781896 0.294402 -1.226495 5 7 0 -2.161048 1.985836 0.795422 6 7 0 1.557122 -1.052898 0.243444 7 7 0 -1.950186 2.721882 -0.316294 8 7 0 -3.767407 3.465818 0.787325 9 7 0 8.635606 0.817419 -1.739846 10 6 0 -1.499673 -0.194225 -0.122510 11 6 0 -0.867840 -1.558425 0.270555 12 6 0 -1.360717 0.809226 1.041892 13 6 0 -2.968094 -0.399481 -0.485018 14 6 0 -0.773111 -2.485095 -0.938203 15 6 0 0.485778 -1.379694 0.890915 16 6 0 -3.928624 -0.755495 0.453836 17 6 0 -3.409841 -0.237394 -1.795166 18 6 0 2.648441 -0.944554 1.073027 19 6 0 -5.262025 -0.945820 0.152884 20 6 0 -4.739060 -0.419192 -2.150575 21 6 0 -3.254284 2.433119 1.428321 22 6 0 2.387834 -1.199253 2.391998 23 6 0 -5.642917 -0.770318 -1.165496 24 6 0 3.942548 -0.573193 0.491534 25 6 0 -2.938419 3.596713 -0.272053 26 6 0 5.117094 -0.566038 1.250325 27 6 0 4.007922 -0.215454 -0.858608 28 6 0 6.324079 -0.208089 0.682057 29 6 0 5.210722 0.143305 -1.437226 30 6 0 6.377863 0.149763 -0.668842 31 6 0 7.623592 0.518334 -1.260299 32 1 0 -1.528124 -1.995593 1.020883 33 1 0 -0.314383 1.100777 1.115762 34 1 0 -1.681943 0.381184 1.986597 35 1 0 -0.089571 -2.061817 -1.669579 36 1 0 -1.750885 -2.614205 -1.399426 37 1 0 -0.400407 -3.461573 -0.634103 38 1 0 -1.004129 1.236112 -1.314566 39 1 0 -2.679874 0.031749 -2.543817 40 1 0 -5.973355 -1.216757 0.917399 41 1 0 -5.075837 -0.292639 -3.168444 42 1 0 -3.625296 1.984717 2.334749 43 1 0 3.061754 -1.176705 3.230777 44 1 0 -3.056493 4.353966 -1.028605 45 1 0 5.093243 -0.849793 2.293111 46 1 0 3.098782 -0.222776 -1.441256 47 1 0 7.227968 -0.206492 1.273743 48 1 0 5.254330 0.419953 -2.480725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945825 3.359003 6.046697 2.975089 0.000000 6 N 2.557870 5.327360 8.662339 3.073588 4.833568 7 N 5.861034 4.480910 6.296032 2.843594 1.349866 8 N 7.011088 4.494418 5.887328 4.798607 2.184217 9 N 9.332586 12.795127 15.667412 9.445974 11.151705 10 C 3.792997 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549698 2.879239 6.364107 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824994 14 C 3.953190 4.167449 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279619 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237579 9.914636 4.311614 5.638743 19 C 6.511298 2.334948 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594475 21 C 5.787859 3.381570 5.783215 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037030 5.778076 23 C 7.454660 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607274 11.057439 5.101442 6.625319 25 C 6.977961 4.984500 6.169848 4.057932 2.082963 26 C 4.699758 8.691287 12.360060 6.455469 7.725953 27 C 4.959936 8.027151 10.980387 4.830905 6.755566 28 C 6.070184 9.959411 13.450744 7.374954 8.764903 29 C 6.275319 9.383550 12.189737 5.998225 7.919762 30 C 6.752023 10.275510 13.378079 7.182899 8.855972 31 C 8.175697 11.662264 14.629003 8.408537 10.105381 32 H 2.792024 2.403777 6.047035 3.294182 4.037722 33 H 3.250926 3.868823 7.398659 2.520907 2.072708 34 H 3.180738 2.292146 6.432466 3.337899 2.055079 35 H 4.378749 4.994741 6.932774 2.495476 5.172111 36 H 4.823059 3.999352 5.441048 3.070641 5.113313 37 H 3.908736 4.695663 7.048287 3.821493 5.900650 38 H 5.136580 4.527645 6.317996 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903608 40 H 6.927743 2.574646 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749076 5.422147 42 H 5.646007 2.965583 5.842206 4.860509 2.124513 43 H 2.444682 6.784657 11.051938 6.066718 6.573453 44 H 7.932859 5.979216 6.582487 4.657576 3.120407 45 H 4.431690 8.663918 12.603859 6.943635 7.931494 46 H 4.881839 7.407799 10.055031 3.920874 6.127520 47 H 6.771005 10.814736 14.443661 8.405950 9.653430 48 H 7.094600 9.859494 12.301039 6.166431 8.256691 6 7 8 9 10 6 N 0.000000 7 N 5.183000 0.000000 8 N 7.004657 2.252489 0.000000 9 N 7.585279 10.849538 12.931951 0.000000 10 C 3.196129 2.957058 4.400719 10.313249 0.000000 11 C 2.477243 4.453862 5.823878 10.000092 1.553948 12 C 3.552296 2.418760 3.593668 10.376156 1.543390 13 C 4.629816 3.287478 4.147083 11.734620 1.526369 14 C 2.979508 5.374466 6.881614 10.003659 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074244 4.237533 12.850921 2.558710 17 C 5.430626 3.615933 4.528896 12.091670 2.539367 18 C 1.375108 6.043205 7.790770 6.845652 4.381684 19 C 6.820590 4.963914 4.700952 14.136322 3.846561 20 C 6.765709 4.583531 4.966757 13.437991 3.828483 21 C 6.058538 2.197211 1.319333 12.410370 3.519470 22 C 2.308199 6.444265 7.888273 7.757175 4.737672 23 C 7.342039 5.152947 5.027514 14.378005 4.311168 24 C 2.445796 6.799589 8.708875 5.379373 5.489848 25 C 6.488029 1.320565 1.351530 11.993205 4.057532 26 C 3.731520 7.950545 9.767528 4.820270 6.767905 27 C 2.814649 6.664915 8.758801 4.822745 5.556608 28 C 4.861066 8.834302 10.739961 3.501491 7.865025 29 C 4.195753 7.693123 9.828251 3.503690 6.846299 30 C 5.051554 8.723330 10.772332 2.586546 7.903948 31 C 6.444537 9.869346 11.943001 1.159134 9.221511 32 H 3.318407 4.921458 5.907279 10.901196 2.133795 33 H 2.983586 2.711940 4.198174 9.398782 2.148315 34 H 3.948001 3.294560 3.911826 10.978547 2.193775 35 H 2.718303 5.308205 7.079378 9.188234 2.805300 36 H 4.009939 5.448552 6.768672 10.943999 2.747713 37 H 3.225481 6.382628 7.832362 10.058925 3.485065 38 H 3.771866 2.024620 4.126165 9.658191 1.926766 39 H 5.186273 3.568070 4.906329 11.371181 2.703085 40 H 7.562351 5.763745 5.177802 14.987347 4.705402 41 H 7.497675 5.195363 5.611247 13.830286 4.698548 42 H 6.360670 3.221403 2.146714 12.972843 3.912056 43 H 3.347149 7.273255 8.611674 7.729907 5.745992 44 H 7.220647 2.096426 2.142850 12.235940 4.891906 45 H 4.092253 8.317196 9.970106 5.620736 7.052059 46 H 2.429822 5.952195 8.106593 5.641594 4.783900 47 H 5.825496 9.764328 11.602618 3.480166 8.838631 48 H 4.822834 7.866936 10.067233 3.484237 7.180178 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858309 4.479688 17 C 3.531868 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376077 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869311 5.811212 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792490 2.524273 3.430218 5.995455 5.367906 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508047 6.981461 5.285542 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151605 26 C 6.145260 6.625468 8.270999 6.570157 4.715963 27 C 5.181856 5.786549 6.988435 5.293003 4.101436 28 C 7.329150 7.760186 9.367132 7.627589 5.958359 29 C 6.539214 7.055018 8.251930 6.554675 5.483143 30 C 7.503372 7.952806 9.363887 7.625711 6.284007 31 C 8.874731 9.279143 10.659608 8.923506 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616018 34 H 2.714709 1.085759 2.893528 4.194756 3.000037 35 H 2.150169 4.148586 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705781 3.898969 2.123131 3.542350 4.879642 40 H 5.157657 5.039497 3.415598 5.665198 6.461242 41 H 5.579979 5.722164 3.413909 5.319237 6.970771 42 H 4.941489 2.860346 3.750654 6.231083 5.504984 43 H 4.934606 5.319153 7.125327 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007645 45 H 6.334620 6.780228 8.538497 6.894180 4.845171 46 H 4.521985 5.207512 6.144314 4.512506 3.688532 47 H 8.268991 8.651644 10.348438 8.608252 6.854202 48 H 6.997463 7.504612 8.500739 6.866493 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188879 6.810071 4.132189 4.811313 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076054 25 C 4.522071 4.152408 7.324298 5.119992 4.785253 26 C 9.082693 9.060444 2.503789 10.443885 10.427438 27 C 8.062438 7.476685 2.472041 9.353527 8.844228 28 C 10.269842 10.044236 3.769026 11.621621 11.421970 29 C 9.376118 8.636385 3.748345 10.648618 9.991167 30 C 10.406900 9.859901 4.259134 11.720177 11.229658 31 C 11.747960 11.072210 5.686526 13.045304 12.430072 32 H 2.760758 3.816052 4.307098 3.974603 4.780512 33 H 4.116627 4.454892 3.600490 5.440115 5.705876 34 H 2.947705 4.203570 4.620001 4.235615 5.206031 35 H 4.577521 3.790578 4.033220 5.596526 4.954525 36 H 3.410562 2.925402 5.315526 4.185843 3.783054 37 H 4.577640 4.560711 4.306409 5.530253 5.511776 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694720 7.037922 4.003431 5.209355 43 H 7.533538 8.247663 2.209210 8.877615 9.507128 44 H 5.391181 4.668304 8.064579 5.860718 5.183907 45 H 9.207926 9.454707 2.733980 10.574563 10.798423 46 H 7.297917 6.518254 2.654315 8.542083 7.872323 47 H 11.200142 11.071681 4.642962 12.561961 12.449134 48 H 9.711846 8.716074 4.613208 10.926800 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855563 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213780 8.082010 0.000000 26 C 8.894190 3.025433 11.029768 1.398348 9.194424 27 C 8.061304 3.762843 9.671647 1.398261 7.945333 28 C 9.963831 4.404581 12.121821 2.416876 10.058863 29 C 9.225559 4.943087 10.895413 2.416971 8.927047 30 C 10.118798 5.206623 12.066167 2.792830 9.941430 31 C 11.367641 6.610790 13.329286 4.220241 11.045774 32 H 4.770652 4.224788 4.817995 5.677295 5.910542 33 H 3.242815 3.771060 6.090846 4.616632 3.878311 34 H 2.644687 4.384656 5.191432 5.897537 4.125513 35 H 6.310059 4.835075 5.723786 4.810861 6.487525 36 H 5.977611 5.788434 4.313069 6.336926 6.423139 37 H 6.866266 4.695707 5.916853 5.335828 7.509460 38 H 3.744256 5.583460 5.056317 5.568230 3.225020 39 H 4.677008 7.180480 3.364923 7.309978 4.235178 40 H 4.579954 8.490243 2.155678 9.945887 5.813357 41 H 5.646065 9.351302 2.135780 9.736807 5.299499 42 H 1.077184 6.804313 4.890064 8.198329 3.140979 43 H 7.494800 1.076210 9.760311 2.939979 8.429556 44 H 3.124942 8.495849 5.741656 8.693347 1.076915 45 H 9.011470 2.729678 11.279779 2.155525 9.532003 46 H 7.459873 4.019054 8.763170 2.137852 7.239015 47 H 10.810599 5.065863 13.112112 3.397103 10.964000 48 H 9.577578 5.880651 11.040678 3.397268 9.060418 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683074 4.930813 6.780148 6.161273 6.991094 34 H 6.904074 6.389501 8.132985 7.699868 8.489133 35 H 6.154068 4.566856 7.078234 5.745402 6.907985 36 H 7.641028 6.261816 8.679113 7.487941 8.616833 37 H 6.509840 5.479148 7.585259 6.717509 7.680358 38 H 6.877193 5.237900 7.731420 6.311390 7.489387 39 H 8.691697 6.901279 9.567391 7.968594 9.250517 40 H 11.114510 10.187379 12.340975 11.509891 12.527415 41 H 11.112881 9.373152 12.032938 10.440329 11.731623 42 H 9.171244 8.561793 10.321330 9.782321 10.604330 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808542 8.415132 10.570423 9.286737 10.334981 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306404 3.327112 0.000000 34 H 9.856678 2.570084 1.773806 0.000000 35 H 8.143559 3.051623 4.220268 4.676699 0.000000 36 H 9.884987 2.508026 4.710711 4.521311 1.771463 37 H 8.978660 2.481899 4.887174 4.824643 1.768657 38 H 8.657697 4.021543 2.529932 3.476781 3.440753 39 H 10.394498 4.259546 4.486746 4.652163 3.443397 40 H 13.879116 4.514131 6.118355 4.702427 6.482708 41 H 12.867563 5.747763 6.554958 6.208623 5.499040 42 H 11.900089 4.686923 3.637228 2.543453 6.701524 43 H 6.622181 5.159573 4.588956 5.145645 5.893026 44 H 11.350329 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839146 5.867989 6.892924 6.635772 46 H 4.588670 5.532926 4.465404 5.913567 3.687790 47 H 2.665194 8.940580 7.656434 8.957680 8.102576 48 H 2.666931 8.006110 6.663993 8.250475 5.947639 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028816 4.587622 2.402014 0.000000 40 H 5.014957 6.205168 5.974231 4.938198 0.000000 41 H 4.424297 6.190693 4.727870 2.497203 4.284116 42 H 6.213498 6.991142 4.555044 5.339318 4.215649 43 H 6.831301 5.669611 6.558448 8.232412 9.326656 44 H 7.099122 8.263963 3.743660 4.595571 6.582398 45 H 7.974338 6.750569 7.385410 9.197519 11.157815 46 H 5.407398 4.835869 4.356407 5.888403 9.426289 47 H 9.672782 8.510437 8.749164 10.620540 13.244717 48 H 7.710276 7.102979 6.418282 7.943946 11.844280 41 42 43 44 45 41 H 0.000000 42 H 6.129890 0.000000 43 H 10.389995 7.450778 0.000000 44 H 5.499781 4.153195 9.282436 0.000000 45 H 11.556349 9.167830 2.261203 10.224045 0.000000 46 H 8.355385 8.021501 4.768569 7.681423 4.279781 47 H 13.081440 11.122971 4.704108 11.483411 2.451530 48 H 10.377529 10.221792 6.322813 9.308861 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691810532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293481156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2587 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2435 940. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000350 -0.000003447 -0.000002092 2 9 0.000000179 -0.000003802 -0.000001386 3 9 0.000000416 -0.000000415 -0.000001654 4 8 -0.000000082 0.000001472 0.000000523 5 7 -0.000000626 -0.000001979 0.000002703 6 7 0.000000379 0.000000234 -0.000001204 7 7 -0.000001106 -0.000000229 0.000003959 8 7 -0.000001350 -0.000002378 0.000004728 9 7 -0.000000178 0.000005674 0.000001870 10 6 0.000000067 -0.000000368 -0.000000228 11 6 0.000000541 -0.000000698 -0.000002096 12 6 -0.000000399 -0.000001981 0.000001221 13 6 0.000000159 -0.000000392 -0.000000615 14 6 0.000000927 0.000001038 -0.000003441 15 6 0.000000334 -0.000001125 -0.000001775 16 6 0.000000199 -0.000002098 -0.000001144 17 6 0.000000140 0.000001317 -0.000000448 18 6 0.000000334 -0.000000537 -0.000000980 19 6 0.000000277 -0.000002146 -0.000001555 20 6 0.000000250 0.000001332 -0.000000749 21 6 -0.000001086 -0.000003221 0.000003447 22 6 0.000000272 -0.000002540 -0.000001509 23 6 0.000000321 -0.000000396 -0.000001341 24 6 0.000000086 0.000000728 -0.000000401 25 6 -0.000001344 -0.000000756 0.000005163 26 6 0.000000024 0.000000073 -0.000000360 27 6 0.000000085 0.000002685 0.000000187 28 6 -0.000000019 0.000001314 0.000000335 29 6 -0.000000084 0.000003963 0.000000681 30 6 -0.000000042 0.000003287 0.000000814 31 6 -0.000000121 0.000004593 0.000001384 32 1 0.000000626 -0.000002016 -0.000002805 33 1 -0.000000530 -0.000001711 0.000001709 34 1 -0.000000321 -0.000003475 0.000000613 35 1 0.000000835 0.000002359 -0.000002809 36 1 0.000001004 0.000001357 -0.000003702 37 1 0.000001268 0.000000760 -0.000004819 38 1 -0.000000402 0.000001505 0.000001865 39 1 0.000000117 0.000002647 0.000000026 40 1 0.000000344 -0.000003501 -0.000001971 41 1 0.000000281 0.000002663 -0.000000587 42 1 -0.000000954 -0.000004706 0.000002841 43 1 0.000000174 -0.000003500 -0.000001327 44 1 -0.000001565 0.000000323 0.000006202 45 1 0.000000129 -0.000001420 -0.000000727 46 1 0.000000153 0.000003206 0.000000038 47 1 -0.000000037 0.000000819 0.000000336 48 1 -0.000000025 0.000005487 0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001974 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 0.000000028 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= -2.82D-11 DEPred=-3.73D-11 R= 7.56D-01 Trust test= 7.56D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-9.62514333D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10872 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 -0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 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=-4.637049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591632 2.605006 2 9 0 -3.552940 -0.920435 1.743604 3 9 0 -6.929929 -0.948418 -1.487213 4 8 0 -0.781895 0.294388 -1.226502 5 7 0 -2.161036 1.985837 0.795409 6 7 0 1.557119 -1.052902 0.243447 7 7 0 -1.950175 2.721875 -0.316312 8 7 0 -3.767390 3.465825 0.787308 9 7 0 8.635595 0.817452 -1.739838 10 6 0 -1.499672 -0.194231 -0.122513 11 6 0 -0.867843 -1.558431 0.270557 12 6 0 -1.360708 0.809225 1.041883 13 6 0 -2.968094 -0.399484 -0.485017 14 6 0 -0.773116 -2.485106 -0.938197 15 6 0 0.485776 -1.379701 0.890917 16 6 0 -3.928623 -0.755487 0.453842 17 6 0 -3.409843 -0.237405 -1.795165 18 6 0 2.648438 -0.944560 1.073029 19 6 0 -5.262026 -0.945809 0.152894 20 6 0 -4.739063 -0.419200 -2.150570 21 6 0 -3.254269 2.433128 1.428309 22 6 0 2.387833 -1.199265 2.391999 23 6 0 -5.642920 -0.770315 -1.165487 24 6 0 3.942544 -0.573193 0.491537 25 6 0 -2.938406 3.596710 -0.272073 26 6 0 5.117096 -0.566070 1.250320 27 6 0 4.007910 -0.215416 -0.858595 28 6 0 6.324079 -0.208112 0.682053 29 6 0 5.210708 0.143351 -1.437211 30 6 0 6.377855 0.149779 -0.668836 31 6 0 7.623582 0.518359 -1.260291 32 1 0 -1.528128 -1.995595 1.020886 33 1 0 -0.314374 1.100773 1.115748 34 1 0 -1.681933 0.381189 1.986591 35 1 0 -0.089573 -2.061833 -1.669574 36 1 0 -1.750889 -2.614215 -1.399420 37 1 0 -0.400415 -3.461585 -0.634093 38 1 0 -1.004127 1.236098 -1.314578 39 1 0 -2.679877 0.031731 -2.543820 40 1 0 -5.973355 -1.216739 0.917412 41 1 0 -5.075842 -0.292653 -3.168439 42 1 0 -3.625279 1.984733 2.334741 43 1 0 3.061754 -1.176718 3.230778 44 1 0 -3.056479 4.353958 -1.028630 45 1 0 5.093250 -0.849857 2.293097 46 1 0 3.098766 -0.222716 -1.441237 47 1 0 7.227973 -0.206540 1.273732 48 1 0 5.254311 0.420029 -2.480703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532018 4.239813 6.277807 0.000000 5 N 4.945833 3.359001 6.046698 2.975088 0.000000 6 N 2.557870 5.327356 8.662338 3.073586 4.833557 7 N 5.861044 4.480907 6.296031 2.843592 1.349866 8 N 7.011095 4.494415 5.887329 4.798606 2.184217 9 N 9.332586 12.795116 15.667407 9.445964 11.151674 10 C 3.793002 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549706 2.879238 6.364107 2.397010 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824994 14 C 3.953186 4.167454 6.369394 2.794420 4.992098 15 C 1.745062 4.153218 7.799627 2.982118 4.282707 16 C 5.203666 1.353452 3.579491 3.718560 3.279618 17 C 6.194921 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914635 4.311615 5.638736 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345608 4.101551 2.349470 4.125807 4.594477 21 C 5.787865 3.381567 5.783217 4.211278 1.340071 22 C 1.711849 5.982553 10.096133 5.037036 5.778078 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607268 11.057437 5.101439 6.625304 25 C 6.977970 4.984496 6.169847 4.057931 2.082963 26 C 4.699758 8.691284 12.360061 6.455473 7.725955 27 C 4.959935 8.027138 10.980382 4.830890 6.755527 28 C 6.070184 9.959407 13.450743 7.374955 8.764898 29 C 6.275318 9.383536 12.189731 5.998209 7.919720 30 C 6.752022 10.275501 13.378076 7.182892 8.855946 31 C 8.175697 11.662253 14.628999 8.408529 10.105352 32 H 2.792024 2.403779 6.047032 3.294182 4.037723 33 H 3.250938 3.868823 7.398660 2.520906 2.072708 34 H 3.180743 2.292147 6.432468 3.337899 2.055079 35 H 4.378746 4.994745 6.932779 2.495476 5.172110 36 H 4.823057 3.999360 5.441052 3.070639 5.113313 37 H 3.908730 4.695668 7.048289 3.821493 5.900649 38 H 5.136589 4.527644 6.317994 0.971577 2.520435 39 H 6.388164 4.477818 4.487767 2.325220 3.903610 40 H 6.927741 2.574646 2.601779 5.816453 4.980477 41 H 8.293886 5.180879 2.587313 4.749075 5.422149 42 H 5.646011 2.965581 5.842210 4.860509 2.124513 43 H 2.444682 6.784654 11.051936 6.066724 6.573455 44 H 7.932868 5.979212 6.582485 4.657574 3.120406 45 H 4.431691 8.663921 12.603861 6.943645 7.931513 46 H 4.881837 7.407780 10.055023 3.920847 6.127463 47 H 6.771005 10.814735 14.443662 8.405955 9.653434 48 H 7.094598 9.859476 12.301031 6.166408 8.256635 6 7 8 9 10 6 N 0.000000 7 N 5.182991 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585279 10.849506 12.931913 0.000000 10 C 3.196125 2.957057 4.400719 10.313238 0.000000 11 C 2.477243 4.453861 5.823877 10.000091 1.553948 12 C 3.552286 2.418760 3.593668 10.376132 1.543390 13 C 4.629813 3.287477 4.147083 11.734611 1.526369 14 C 2.979511 5.374464 6.881615 10.003667 2.537978 15 C 1.293751 4.920791 6.448199 8.841261 2.524754 16 C 5.497826 4.074242 4.237531 12.850912 2.558710 17 C 5.430625 3.615933 4.528898 12.091664 2.539367 18 C 1.375108 6.043200 7.790763 6.845652 4.381681 19 C 6.820588 4.963912 4.700951 14.136315 3.846561 20 C 6.765708 4.583531 4.966759 13.437987 3.828483 21 C 6.058528 2.197211 1.319333 12.410335 3.519470 22 C 2.308199 6.444269 7.888274 7.757175 4.737674 23 C 7.342038 5.152946 5.027514 14.377999 4.311168 24 C 2.445796 6.799576 8.708859 5.379373 5.489843 25 C 6.488020 1.320565 1.351530 11.993169 4.057531 26 C 3.731519 7.950550 9.767530 4.820270 6.767906 27 C 2.814650 6.664873 8.758757 4.822745 5.556593 28 C 4.861064 8.834299 10.739955 3.501492 7.865023 29 C 4.195753 7.693079 9.828202 3.503690 6.846283 30 C 5.051554 8.723305 10.772303 2.586546 7.903939 31 C 6.444537 9.869316 11.942967 1.159134 9.221501 32 H 3.318408 4.921458 5.907280 10.901196 2.133795 33 H 2.983574 2.711940 4.198174 9.398754 2.148315 34 H 3.947991 3.294560 3.911827 10.978523 2.193775 35 H 2.718305 5.308203 7.079379 9.188241 2.805301 36 H 4.009941 5.448550 6.768673 10.944006 2.747713 37 H 3.225487 6.382626 7.832363 10.058941 3.485065 38 H 3.771862 2.024618 4.126164 9.658175 1.926766 39 H 5.186272 3.568071 4.906332 11.371176 2.703085 40 H 7.562349 5.763743 5.177800 14.987339 4.705402 41 H 7.497675 5.195363 5.611251 13.830283 4.698548 42 H 6.360660 3.221403 2.146714 12.972809 3.912056 43 H 3.347148 7.273260 8.611675 7.729906 5.745994 44 H 7.220638 2.096426 2.142850 12.235902 4.891904 45 H 4.092251 8.317219 9.970128 5.620737 7.052066 46 H 2.429824 5.952132 8.106531 5.641594 4.783877 47 H 5.825495 9.764336 11.602623 3.480167 8.838633 48 H 4.822835 7.866874 10.067167 3.484237 7.180157 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652839 1.392085 3.569157 4.867825 18 C 3.658556 4.376070 5.854062 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811211 20 C 4.705959 4.807710 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367903 22 C 3.902427 4.461883 6.132114 4.768143 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915215 5.508034 6.981457 5.285546 3.572003 25 C 5.581860 3.462035 4.001974 6.490045 6.151604 26 C 6.145259 6.625468 8.271000 6.570152 4.715962 27 C 5.181857 5.786516 6.988424 5.293018 4.101437 28 C 7.329149 7.760181 9.367131 7.627587 5.958358 29 C 6.539214 7.054985 8.251918 6.554689 5.483143 30 C 7.503371 7.952785 9.363880 7.625717 6.284007 31 C 8.874731 9.279121 10.659601 8.923513 7.692763 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616016 34 H 2.714709 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039498 3.415598 5.665204 6.461241 41 H 5.579978 5.722165 3.413909 5.319237 6.970770 42 H 4.941489 2.860346 3.750656 6.231085 5.504981 43 H 4.934606 5.319154 7.125327 5.813644 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334617 6.780241 8.538502 6.894168 4.845169 46 H 4.521986 5.207466 6.144298 4.512530 3.688533 47 H 8.268990 8.651645 10.348439 8.608246 6.854201 48 H 6.997463 7.504569 8.500724 6.866513 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740132 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188882 6.810062 4.132189 4.811316 22 C 6.622009 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873368 7.707097 1.466545 9.218331 9.076053 25 C 4.522069 4.152409 7.324293 5.119990 4.785254 26 C 9.082692 9.060446 2.503789 10.443885 10.427440 27 C 8.062427 7.476677 2.472041 9.353518 8.844222 28 C 10.269839 10.044237 3.769025 11.621619 11.421971 29 C 9.376106 8.636377 3.748344 10.648609 9.991161 30 C 10.406892 9.859897 4.259134 11.720170 11.229655 31 C 11.747952 11.072205 5.686525 13.045297 12.430069 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116627 4.454892 3.600481 5.440115 5.705877 34 H 2.947706 4.203571 4.619992 4.235616 5.206033 35 H 4.577525 3.790581 4.033221 5.596532 4.954529 36 H 3.410568 2.925401 5.315527 4.185850 3.783054 37 H 4.577643 4.560711 4.306412 5.530257 5.511776 38 H 3.955553 2.861755 4.878234 5.004388 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337455 4.694724 7.037912 4.003433 5.209359 43 H 7.533537 8.247665 2.209210 8.877613 9.507128 44 H 5.391178 4.668303 8.064574 5.860715 5.183906 45 H 9.207930 9.454712 2.733979 10.574565 10.798427 46 H 7.297902 6.518241 2.654315 8.542070 7.872314 47 H 11.200142 11.071684 4.642961 12.561961 12.449137 48 H 9.711831 8.716062 4.613207 10.926788 10.033983 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855547 2.533939 9.729630 0.000000 25 C 2.084465 7.646403 5.213779 8.081996 0.000000 26 C 8.894190 3.025433 11.029768 1.398347 9.194429 27 C 8.061263 3.762841 9.671640 1.398261 7.945289 28 C 9.963824 4.404581 12.121821 2.416876 10.058859 29 C 9.225515 4.943086 10.895406 2.416971 8.926998 30 C 10.118770 5.206622 12.066162 2.792829 9.941402 31 C 11.367609 6.610789 13.329281 4.220241 11.045741 32 H 4.770654 4.224788 4.817993 5.677295 5.910541 33 H 3.242815 3.771062 6.090846 4.616616 3.878311 34 H 2.644687 4.384653 5.191433 5.897522 4.125514 35 H 6.310059 4.835073 5.723791 4.810864 6.487524 36 H 5.977614 5.788433 4.313073 6.336929 6.423138 37 H 6.866267 4.695705 5.916855 5.335835 7.509459 38 H 3.744255 5.583466 5.056315 5.568225 3.225018 39 H 4.677011 7.180483 3.364922 7.309978 4.235180 40 H 4.579953 8.490240 2.155678 9.945882 5.813354 41 H 5.646069 9.351303 2.135780 9.736807 5.299501 42 H 1.077185 6.804310 4.890067 8.198313 3.140979 43 H 7.494799 1.076210 9.760310 2.939979 8.429561 44 H 3.124942 8.495854 5.741654 8.693334 1.076914 45 H 9.011488 2.729680 11.279782 2.155525 9.532028 46 H 7.459815 4.019051 8.763160 2.137852 7.238950 47 H 10.810602 5.065864 13.112113 3.397103 10.964008 48 H 9.577518 5.880649 11.040668 3.397268 9.060350 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801116 6.111399 8.060214 7.485268 8.364350 33 H 5.683075 4.930773 6.780142 6.161233 6.991070 34 H 6.904070 6.389471 8.132977 7.699837 8.489112 35 H 6.154063 4.566871 7.078231 5.745416 6.907991 36 H 7.641023 6.261828 8.679111 7.487953 8.616838 37 H 6.509835 5.479173 7.585258 6.717534 7.680371 38 H 6.877200 5.237874 7.731421 6.311364 7.489375 39 H 8.691700 6.901272 9.567392 7.968587 9.250514 40 H 11.114509 10.187370 12.340973 11.509882 12.527408 41 H 11.112884 9.373148 12.032940 10.440324 11.731622 42 H 9.171242 8.561754 10.321321 9.782279 10.604302 43 H 2.918825 4.306075 4.251701 5.305725 5.288016 44 H 9.808549 8.415088 10.570421 9.286687 10.334953 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306377 3.327114 0.000000 34 H 9.856656 2.570086 1.773806 0.000000 35 H 8.143566 3.051623 4.220264 4.676699 0.000000 36 H 9.884993 2.508026 4.710709 4.521314 1.771463 37 H 8.978675 2.481899 4.887172 4.824644 1.768657 38 H 8.657682 4.021543 2.529932 3.476781 3.440753 39 H 10.394494 4.259542 4.486746 4.652165 3.443398 40 H 13.879109 4.514130 6.118355 4.702428 6.482713 41 H 12.867562 5.747759 6.554958 6.208625 5.499043 42 H 11.900058 4.686925 3.637228 2.543453 6.701526 43 H 6.622180 5.159573 4.588960 5.145642 5.893024 44 H 11.350295 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839143 5.868007 6.892933 6.635759 46 H 4.588670 5.532928 4.465346 5.913526 3.687817 47 H 2.665194 8.940578 7.656436 8.957679 8.102569 48 H 2.666931 8.006112 6.663941 8.250436 5.947660 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028811 4.587620 2.402015 0.000000 40 H 5.014965 6.205173 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213503 6.991144 4.555044 5.339322 4.215650 43 H 6.831300 5.669608 6.558455 8.232414 9.326653 44 H 7.099119 8.263961 3.743657 4.595572 6.582394 45 H 7.974327 6.750550 7.385427 9.197525 11.157817 46 H 5.407418 4.835909 4.356364 5.888391 9.426277 47 H 9.672776 8.510429 8.749172 10.620544 13.244717 48 H 7.710294 7.103014 6.418244 7.943934 11.844268 41 42 43 44 45 41 H 0.000000 42 H 6.129895 0.000000 43 H 10.389996 7.450776 0.000000 44 H 5.499782 4.153195 9.282441 0.000000 45 H 11.556353 9.167846 2.261208 10.224073 0.000000 46 H 8.355378 8.021448 4.768565 7.681356 4.279781 47 H 13.081443 11.122971 4.704110 11.483421 2.451530 48 H 10.377522 10.221737 6.322809 9.308789 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3697107986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298778567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000435 -0.000003514 -0.000001995 2 9 0.000000198 -0.000003788 -0.000001397 3 9 0.000000392 -0.000000417 -0.000001668 4 8 -0.000000052 0.000001358 0.000000535 5 7 -0.000001102 -0.000001862 0.000003091 6 7 0.000000284 0.000000221 -0.000001304 7 7 -0.000000897 -0.000000243 0.000003891 8 7 -0.000001301 -0.000002644 0.000005062 9 7 -0.000000315 0.000005613 0.000001964 10 6 0.000000073 -0.000000379 -0.000000304 11 6 0.000000453 -0.000000697 -0.000002152 12 6 -0.000000389 -0.000002000 0.000001212 13 6 0.000000101 -0.000000437 -0.000000588 14 6 0.000000936 0.000001071 -0.000003453 15 6 0.000000498 -0.000001017 -0.000001850 16 6 0.000000233 -0.000002082 -0.000001244 17 6 0.000000168 0.000001321 -0.000000381 18 6 0.000000128 -0.000000617 -0.000001023 19 6 0.000000284 -0.000002151 -0.000001567 20 6 0.000000273 0.000001342 -0.000000758 21 6 -0.000000986 -0.000003272 0.000003319 22 6 0.000000176 -0.000002525 -0.000001297 23 6 0.000000332 -0.000000411 -0.000001253 24 6 0.000000173 0.000000743 -0.000000402 25 6 -0.000001405 -0.000000631 0.000004997 26 6 0.000000158 0.000000109 -0.000000262 27 6 0.000000108 0.000002696 0.000000018 28 6 -0.000000016 0.000001366 0.000000234 29 6 0.000000074 0.000003957 0.000000707 30 6 -0.000000087 0.000003283 0.000000814 31 6 -0.000000059 0.000004625 0.000001299 32 1 0.000000633 -0.000002018 -0.000002789 33 1 -0.000000479 -0.000001717 0.000001727 34 1 -0.000000329 -0.000003446 0.000000577 35 1 0.000000819 0.000002350 -0.000002787 36 1 0.000001010 0.000001362 -0.000003696 37 1 0.000001268 0.000000749 -0.000004813 38 1 -0.000000402 0.000001540 0.000001855 39 1 0.000000113 0.000002653 0.000000025 40 1 0.000000355 -0.000003504 -0.000001982 41 1 0.000000270 0.000002671 -0.000000608 42 1 -0.000000872 -0.000004606 0.000002639 43 1 0.000000170 -0.000003499 -0.000001325 44 1 -0.000001567 0.000000381 0.000006148 45 1 0.000000115 -0.000001389 -0.000000713 46 1 0.000000117 0.000003173 0.000000037 47 1 -0.000000053 0.000000839 0.000000346 48 1 -0.000000034 0.000005445 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006148 RMS 0.000001974 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 0.000000045 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= -2.73D-12 DEPred=-4.64D-12 R= 5.88D-01 Trust test= 5.88D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.23333612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 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 0.000283 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.806129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591613 2.605003 2 9 0 -3.552944 -0.920463 1.743593 3 9 0 -6.929923 -0.948426 -1.487236 4 8 0 -0.781896 0.294412 -1.226489 5 7 0 -2.161056 1.985835 0.795433 6 7 0 1.557124 -1.052895 0.243442 7 7 0 -1.950192 2.721888 -0.316277 8 7 0 -3.767417 3.465815 0.787340 9 7 0 8.635615 0.817394 -1.739853 10 6 0 -1.499675 -0.194221 -0.122507 11 6 0 -0.867839 -1.558420 0.270552 12 6 0 -1.360723 0.809225 1.041900 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773109 -2.485086 -0.938209 15 6 0 0.485779 -1.379689 0.890912 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409840 -0.237385 -1.795167 18 6 0 2.648442 -0.944549 1.073025 19 6 0 -5.262025 -0.945828 0.152876 20 6 0 -4.739058 -0.419184 -2.150579 21 6 0 -3.254296 2.433112 1.428331 22 6 0 2.387834 -1.199246 2.391996 23 6 0 -5.642916 -0.770319 -1.165503 24 6 0 3.942550 -0.573192 0.491531 25 6 0 -2.938427 3.596717 -0.272034 26 6 0 5.117091 -0.566005 1.250331 27 6 0 4.007932 -0.215490 -0.858620 28 6 0 6.324077 -0.208062 0.682062 29 6 0 5.210733 0.143261 -1.437239 30 6 0 6.377869 0.149751 -0.668847 31 6 0 7.623599 0.518315 -1.260305 32 1 0 -1.528121 -1.995593 1.020879 33 1 0 -0.314391 1.100778 1.115775 34 1 0 -1.681952 0.381177 1.986601 35 1 0 -0.089569 -2.061804 -1.669583 36 1 0 -1.750882 -2.614196 -1.399432 37 1 0 -0.400403 -3.461565 -0.634113 38 1 0 -1.004130 1.236123 -1.314556 39 1 0 -2.679873 0.031765 -2.543815 40 1 0 -5.973354 -1.216772 0.917389 41 1 0 -5.075834 -0.292625 -3.168447 42 1 0 -3.625310 1.984704 2.334756 43 1 0 3.061754 -1.176700 3.230776 44 1 0 -3.056499 4.353975 -1.028582 45 1 0 5.093235 -0.849727 2.293126 46 1 0 3.098797 -0.222836 -1.441275 47 1 0 7.227961 -0.206440 1.273755 48 1 0 5.254347 0.419879 -2.480746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532006 4.239813 6.277808 0.000000 5 N 4.945820 3.359006 6.046697 2.975090 0.000000 6 N 2.557870 5.327362 8.662339 3.073589 4.833574 7 N 5.861028 4.480915 6.296036 2.843596 1.349866 8 N 7.011084 4.494424 5.887330 4.798608 2.184217 9 N 9.332587 12.795136 15.667415 9.445981 11.151728 10 C 3.792995 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549694 2.879240 6.364106 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953192 4.167444 6.369389 2.794422 4.992099 15 C 1.745063 4.153220 7.799629 2.982114 4.282710 16 C 5.203666 1.353452 3.579491 3.718561 3.279621 17 C 6.194919 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237582 9.914637 4.311613 5.638748 19 C 6.511299 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594474 21 C 5.787855 3.381574 5.783213 4.211278 1.340071 22 C 1.711849 5.982557 10.096135 5.037026 5.778075 23 C 7.454660 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607278 11.057440 5.101443 6.625329 25 C 6.977955 4.984506 6.169852 4.057934 2.082963 26 C 4.699758 8.691286 12.360059 6.455463 7.725947 27 C 4.959937 8.027162 10.980392 4.830919 6.755600 28 C 6.070184 9.959413 13.450743 7.374951 8.764903 29 C 6.275320 9.383562 12.189742 5.998238 7.919797 30 C 6.752023 10.275517 13.378081 7.182905 8.855990 31 C 8.175698 11.662272 14.629006 8.408544 10.105402 32 H 2.792024 2.403774 6.047037 3.294182 4.037722 33 H 3.250918 3.868823 7.398659 2.520909 2.072708 34 H 3.180736 2.292145 6.432463 3.337900 2.055078 35 H 4.378751 4.994737 6.932770 2.495477 5.172113 36 H 4.823061 3.999345 5.441044 3.070643 5.113312 37 H 3.908740 4.695658 7.048285 3.821494 5.900650 38 H 5.136574 4.527647 6.317997 0.971577 2.520437 39 H 6.388161 4.477818 4.487767 2.325221 3.903606 40 H 6.927744 2.574646 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422145 42 H 5.646005 2.965587 5.842203 4.860509 2.124512 43 H 2.444681 6.784659 11.051939 6.066714 6.573452 44 H 7.932853 5.979222 6.582493 4.657578 3.120407 45 H 4.431690 8.663913 12.603856 6.943623 7.931471 46 H 4.881840 7.407815 10.055039 3.920899 6.127572 47 H 6.771004 10.814735 14.443659 8.405943 9.653420 48 H 7.094601 9.859509 12.301046 6.166452 8.256741 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004663 2.252489 0.000000 9 N 7.585280 10.849561 12.931978 0.000000 10 C 3.196132 2.957060 4.400720 10.313257 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552303 2.418760 3.593668 10.376174 1.543390 13 C 4.629817 3.287482 4.147085 11.734626 1.526369 14 C 2.979506 5.374468 6.881615 10.003654 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497831 4.074248 4.237538 12.850928 2.558710 17 C 5.430627 3.615935 4.528895 12.091675 2.539367 18 C 1.375108 6.043207 7.790775 6.845653 4.381685 19 C 6.820591 4.963918 4.700956 14.136328 3.846561 20 C 6.765710 4.583533 4.966756 13.437994 3.828483 21 C 6.058545 2.197211 1.319333 12.410395 3.519471 22 C 2.308199 6.444261 7.888272 7.757176 4.737671 23 C 7.342040 5.152951 5.027516 14.378009 4.311168 24 C 2.445797 6.799597 8.708885 5.379374 5.489852 25 C 6.488035 1.320565 1.351530 11.993230 4.057533 26 C 3.731522 7.950534 9.767519 4.820270 6.767902 27 C 2.814648 6.664950 8.758838 4.822746 5.556622 28 C 4.861067 8.834298 10.739959 3.501491 7.865025 29 C 4.195752 7.693160 9.828291 3.503690 6.846312 30 C 5.051555 8.723347 10.772353 2.586546 7.903954 31 C 6.444538 9.869366 11.943025 1.159134 9.221519 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983595 2.711940 4.198174 9.398804 2.148316 34 H 3.948010 3.294560 3.911826 10.978567 2.193774 35 H 2.718301 5.308208 7.079379 9.188229 2.805300 36 H 4.009938 5.448554 6.768672 10.943995 2.747712 37 H 3.225478 6.382630 7.832363 10.058915 3.485065 38 H 3.771867 2.024622 4.126167 9.658203 1.926766 39 H 5.186274 3.568070 4.906327 11.371185 2.703085 40 H 7.562352 5.763750 5.177808 14.987353 4.705402 41 H 7.497675 5.195364 5.611245 13.830288 4.698548 42 H 6.360678 3.221403 2.146713 12.972869 3.912056 43 H 3.347149 7.273251 8.611673 7.729908 5.745990 44 H 7.220652 2.096426 2.142850 12.235965 4.891907 45 H 4.092256 8.317167 9.970078 5.620735 7.052051 46 H 2.429819 5.952252 8.106650 5.641594 4.783922 47 H 5.825498 9.764313 11.602604 3.480166 8.838627 48 H 4.822833 7.866991 10.067290 3.484238 7.180196 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858305 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376083 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869307 5.811212 20 C 4.705961 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995454 5.367908 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167892 6.493156 24 C 4.915216 5.508057 6.981463 5.285540 3.572003 25 C 5.581862 3.462035 4.001978 6.490048 6.151606 26 C 6.145262 6.625465 8.270997 6.570163 4.715964 27 C 5.181856 5.786577 6.988445 5.292990 4.101436 28 C 7.329151 7.760188 9.367132 7.627592 5.958359 29 C 6.539213 7.055046 8.251939 6.554663 5.483143 30 C 7.503372 7.952821 9.363891 7.625707 6.284007 31 C 8.874732 9.279160 10.659614 8.923500 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893526 4.194756 3.000041 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157656 5.039497 3.415598 5.665194 6.461242 41 H 5.579980 5.722162 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750653 6.231081 5.504987 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436956 4.441599 4.785248 7.210741 7.007646 45 H 6.334623 6.780211 8.538491 6.894194 4.845174 46 H 4.521983 5.207555 6.144330 4.512483 3.688531 47 H 8.268993 8.651638 10.348434 8.608260 6.854203 48 H 6.997461 7.504650 8.500753 6.866474 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401709 4.188876 6.810077 4.132190 4.811310 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707100 1.466546 9.218338 9.076055 25 C 4.522077 4.152409 7.324301 5.119997 4.785255 26 C 9.082692 9.060442 2.503789 10.443885 10.427436 27 C 8.062447 7.476693 2.472041 9.353535 8.844234 28 C 10.269842 10.044235 3.769026 11.621622 11.421969 29 C 9.376128 8.636393 3.748345 10.648626 9.991173 30 C 10.406905 9.859904 4.259135 11.720181 11.229660 31 C 11.747967 11.072214 5.686526 13.045309 12.430075 32 H 2.760758 3.816055 4.307098 3.974603 4.780515 33 H 4.116627 4.454892 3.600496 5.440115 5.705876 34 H 2.947703 4.203568 4.620009 4.235612 5.206028 35 H 4.577517 3.790577 4.033220 5.596522 4.954523 36 H 3.410556 2.925402 5.315526 4.185838 3.783053 37 H 4.577636 4.560712 4.306407 5.530249 5.511776 38 H 3.955556 2.861757 4.878232 5.004392 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694717 7.037930 4.003430 5.209351 43 H 7.533539 8.247663 2.209210 8.877616 9.507127 44 H 5.391187 4.668306 8.064581 5.860725 5.183910 45 H 9.207921 9.454701 2.733980 10.574559 10.798419 46 H 7.297931 6.518266 2.654316 8.542094 7.872333 47 H 11.200140 11.071678 4.642962 12.561959 12.449131 48 H 9.711859 8.716085 4.613208 10.926811 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855574 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213784 8.082018 0.000000 26 C 8.894184 3.025432 11.029766 1.398348 9.194413 27 C 8.061339 3.762844 9.671653 1.398261 7.945370 28 C 9.963832 4.404580 12.121821 2.416876 10.058858 29 C 9.225596 4.943089 10.895419 2.416971 8.927086 30 C 10.118818 5.206623 12.066170 2.792830 9.941449 31 C 11.367665 6.610791 13.329290 4.220241 11.045797 32 H 4.770652 4.224788 4.817997 5.677295 5.910543 33 H 3.242815 3.771057 6.090846 4.616644 3.878311 34 H 2.644686 4.384660 5.191429 5.897548 4.125513 35 H 6.310059 4.835076 5.723783 4.810860 6.487526 36 H 5.977609 5.788435 4.313065 6.336924 6.423141 37 H 6.866265 4.695709 5.916851 5.335824 7.509462 38 H 3.744257 5.583454 5.056319 5.568232 3.225022 39 H 4.677005 7.180479 3.364923 7.309979 4.235177 40 H 4.579956 8.490244 2.155678 9.945889 5.813363 41 H 5.646062 9.351301 2.135780 9.736808 5.299500 42 H 1.077184 6.804316 4.890060 8.198342 3.140979 43 H 7.494801 1.076210 9.760312 2.939980 8.429553 44 H 3.124942 8.495845 5.741662 8.693354 1.076915 45 H 9.011446 2.729676 11.279776 2.155525 9.531973 46 H 7.459925 4.019056 8.763180 2.137852 7.239073 47 H 10.810590 5.065862 13.112109 3.397103 10.963983 48 H 9.577629 5.880653 11.040686 3.397268 9.060477 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683069 4.930849 6.780149 6.161308 6.991113 34 H 6.904074 6.389528 8.132990 7.699896 8.489150 35 H 6.154074 4.566842 7.078238 5.745389 6.907981 36 H 7.641033 6.261805 8.679116 7.487929 8.616829 37 H 6.509850 5.479126 7.585264 6.717487 7.680350 38 H 6.877184 5.237921 7.731414 6.311412 7.489395 39 H 8.691693 6.901286 9.567388 7.968601 9.250520 40 H 11.114510 10.187387 12.340976 11.509899 12.527420 41 H 11.112879 9.373156 12.032936 10.440333 11.731624 42 H 9.171242 8.561827 10.321333 9.782357 10.604351 43 H 2.918821 4.306081 4.251699 5.305730 5.288019 44 H 9.808529 8.415170 10.570416 9.286778 10.334999 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306425 3.327109 0.000000 34 H 9.856697 2.570082 1.773805 0.000000 35 H 8.143554 3.051623 4.220271 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521309 1.771463 37 H 8.978650 2.481899 4.887175 4.824643 1.768657 38 H 8.657707 4.021543 2.529933 3.476782 3.440754 39 H 10.394501 4.259549 4.486746 4.652162 3.443398 40 H 13.879122 4.514130 6.118355 4.702424 6.482703 41 H 12.867565 5.747766 6.554958 6.208620 5.499039 42 H 11.900114 4.686922 3.637228 2.543452 6.701524 43 H 6.622183 5.159572 4.588953 5.145649 5.893027 44 H 11.350351 6.844942 4.764527 5.173377 7.097590 45 H 4.571778 6.839150 5.867967 6.892912 6.635786 46 H 4.588670 5.532923 4.465457 5.913605 3.687764 47 H 2.665194 8.940581 7.656426 8.957678 8.102584 48 H 2.666931 8.006107 6.664039 8.250510 5.947619 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402014 0.000000 40 H 5.014950 6.205163 5.974234 4.938198 0.000000 41 H 4.424299 6.190694 4.727871 2.497203 4.284116 42 H 6.213495 6.991141 4.555045 5.339314 4.215648 43 H 6.831302 5.669612 6.558442 8.232410 9.326658 44 H 7.099125 8.263965 3.743662 4.595571 6.582406 45 H 7.974351 6.750591 7.385390 9.197512 11.157812 46 H 5.407378 4.835832 4.356446 5.888416 9.426300 47 H 9.672789 8.510449 8.749152 10.620535 13.244716 48 H 7.710258 7.102947 6.418316 7.943957 11.844291 41 42 43 44 45 41 H 0.000000 42 H 6.129885 0.000000 43 H 10.389995 7.450782 0.000000 44 H 5.499784 4.153195 9.282431 0.000000 45 H 11.556345 9.167811 2.261197 10.224012 0.000000 46 H 8.355392 8.021549 4.768573 7.681483 4.279781 47 H 13.081436 11.122964 4.704106 11.483391 2.451529 48 H 10.377535 10.221841 6.322816 9.308923 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686567681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288238380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000304 -0.000003343 -0.000002137 2 9 0.000000143 -0.000003809 -0.000001388 3 9 0.000000422 -0.000000413 -0.000001645 4 8 -0.000000132 0.000001621 0.000000522 5 7 -0.000000594 -0.000002038 0.000002659 6 7 0.000000382 0.000000226 -0.000001201 7 7 -0.000001075 -0.000000331 0.000003857 8 7 -0.000001409 -0.000002484 0.000004654 9 7 -0.000000173 0.000005674 0.000001819 10 6 0.000000011 -0.000000380 -0.000000136 11 6 0.000000550 -0.000000723 -0.000002112 12 6 -0.000000437 -0.000001975 0.000001223 13 6 0.000000177 -0.000000332 -0.000000632 14 6 0.000000928 0.000001018 -0.000003452 15 6 0.000000350 -0.000001214 -0.000001712 16 6 0.000000164 -0.000002098 -0.000001116 17 6 0.000000167 0.000001313 -0.000000432 18 6 0.000000273 -0.000000494 -0.000000996 19 6 0.000000332 -0.000002143 -0.000001503 20 6 0.000000228 0.000001326 -0.000000754 21 6 -0.000001044 -0.000003165 0.000003549 22 6 0.000000321 -0.000002617 -0.000001490 23 6 0.000000307 -0.000000397 -0.000001402 24 6 0.000000131 0.000000743 -0.000000392 25 6 -0.000001306 -0.000000649 0.000005239 26 6 0.000000043 0.000000067 -0.000000356 27 6 0.000000086 0.000002709 0.000000148 28 6 -0.000000005 0.000001321 0.000000311 29 6 -0.000000054 0.000003959 0.000000710 30 6 -0.000000043 0.000003293 0.000000743 31 6 -0.000000184 0.000004578 0.000001517 32 1 0.000000624 -0.000002032 -0.000002802 33 1 -0.000000555 -0.000001688 0.000001679 34 1 -0.000000279 -0.000003481 0.000000592 35 1 0.000000835 0.000002357 -0.000002807 36 1 0.000001015 0.000001351 -0.000003694 37 1 0.000001272 0.000000769 -0.000004824 38 1 -0.000000392 0.000001475 0.000001858 39 1 0.000000125 0.000002653 0.000000019 40 1 0.000000338 -0.000003501 -0.000001975 41 1 0.000000281 0.000002664 -0.000000588 42 1 -0.000000959 -0.000004710 0.000002840 43 1 0.000000192 -0.000003496 -0.000001329 44 1 -0.000001560 0.000000312 0.000006194 45 1 0.000000118 -0.000001432 -0.000000731 46 1 0.000000155 0.000003207 0.000000048 47 1 -0.000000043 0.000000821 0.000000331 48 1 -0.000000028 0.000005484 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001975 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 0.000000044 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= 6.82D-12 DEPred=-1.81D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.69264999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.110343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591628 2.605004 2 9 0 -3.552940 -0.920440 1.743602 3 9 0 -6.929929 -0.948418 -1.487215 4 8 0 -0.781897 0.294393 -1.226501 5 7 0 -2.161039 1.985836 0.795413 6 7 0 1.557120 -1.052902 0.243445 7 7 0 -1.950180 2.721876 -0.316307 8 7 0 -3.767394 3.465823 0.787317 9 7 0 8.635599 0.817441 -1.739839 10 6 0 -1.499673 -0.194230 -0.122513 11 6 0 -0.867842 -1.558429 0.270554 12 6 0 -1.360710 0.809224 1.041885 13 6 0 -2.968094 -0.399483 -0.485017 14 6 0 -0.773114 -2.485102 -0.938202 15 6 0 0.485776 -1.379700 0.890914 16 6 0 -3.928623 -0.755490 0.453841 17 6 0 -3.409843 -0.237400 -1.795165 18 6 0 2.648439 -0.944558 1.073027 19 6 0 -5.262026 -0.945812 0.152891 20 6 0 -4.739064 -0.419196 -2.150571 21 6 0 -3.254271 2.433125 1.428315 22 6 0 2.387832 -1.199262 2.391998 23 6 0 -5.642920 -0.770315 -1.165489 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938411 3.596710 -0.272065 26 6 0 5.117094 -0.566053 1.250324 27 6 0 4.007916 -0.215435 -0.858601 28 6 0 6.324078 -0.208098 0.682057 29 6 0 5.210715 0.143329 -1.437217 30 6 0 6.377858 0.149774 -0.668836 31 6 0 7.623586 0.518351 -1.260292 32 1 0 -1.528126 -1.995595 1.020882 33 1 0 -0.314376 1.100773 1.115751 34 1 0 -1.681934 0.381186 1.986592 35 1 0 -0.089572 -2.061827 -1.669578 36 1 0 -1.750887 -2.614211 -1.399425 37 1 0 -0.400412 -3.461581 -0.634100 38 1 0 -1.004128 1.236103 -1.314575 39 1 0 -2.679878 0.031738 -2.543819 40 1 0 -5.973355 -1.216744 0.917409 41 1 0 -5.075843 -0.292646 -3.168440 42 1 0 -3.625281 1.984728 2.334747 43 1 0 3.061753 -1.176715 3.230777 44 1 0 -3.056486 4.353960 -1.028621 45 1 0 5.093245 -0.849824 2.293105 46 1 0 3.098774 -0.222746 -1.441247 47 1 0 7.227969 -0.206513 1.273740 48 1 0 5.254320 0.419993 -2.480712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532016 4.239813 6.277807 0.000000 5 N 4.945829 3.359001 6.046698 2.975088 0.000000 6 N 2.557870 5.327357 8.662339 3.073588 4.833560 7 N 5.861039 4.480908 6.296030 2.843592 1.349866 8 N 7.011090 4.494416 5.887329 4.798606 2.184217 9 N 9.332586 12.795120 15.667411 9.445969 11.151684 10 C 3.792999 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549702 2.879239 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953188 4.167454 6.369395 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203665 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237576 9.914635 4.311616 5.638737 19 C 6.511296 2.334947 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125807 4.594476 21 C 5.787860 3.381569 5.783218 4.211278 1.340071 22 C 1.711849 5.982552 10.096133 5.037035 5.778076 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607269 11.057439 5.101441 6.625308 25 C 6.977965 4.984497 6.169846 4.057931 2.082963 26 C 4.699758 8.691283 12.360061 6.455472 7.725950 27 C 4.959936 8.027144 10.980386 4.830898 6.755543 28 C 6.070184 9.959407 13.450744 7.374955 8.764896 29 C 6.275319 9.383542 12.189736 5.998217 7.919736 30 C 6.752022 10.275504 13.378079 7.182896 8.855954 31 C 8.175697 11.662257 14.629003 8.408534 10.105361 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250933 3.868824 7.398660 2.520906 2.072708 34 H 3.180738 2.292147 6.432468 3.337899 2.055079 35 H 4.378747 4.994745 6.932779 2.495476 5.172111 36 H 4.823058 3.999359 5.441052 3.070639 5.113313 37 H 3.908733 4.695668 7.048290 3.821493 5.900650 38 H 5.136586 4.527644 6.317994 0.971577 2.520434 39 H 6.388163 4.477819 4.487767 2.325220 3.903609 40 H 6.927740 2.574646 2.601779 5.816453 4.980478 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646006 2.965584 5.842212 4.860510 2.124513 43 H 2.444682 6.784654 11.051936 6.066723 6.573453 44 H 7.932864 5.979213 6.582483 4.657574 3.120407 45 H 4.431690 8.663917 12.603859 6.943641 7.931500 46 H 4.881838 7.407789 10.055029 3.920861 6.127489 47 H 6.771005 10.814733 14.443662 8.405953 9.653427 48 H 7.094599 9.859484 12.301038 6.166420 8.256659 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849518 12.931925 0.000000 10 C 3.196127 2.957057 4.400719 10.313242 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552289 2.418760 3.593668 10.376139 1.543390 13 C 4.629815 3.287476 4.147084 11.734615 1.526369 14 C 2.979510 5.374464 6.881615 10.003665 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497827 4.074241 4.237532 12.850916 2.558710 17 C 5.430626 3.615931 4.528898 12.091668 2.539366 18 C 1.375108 6.043202 7.790764 6.845652 4.381682 19 C 6.820589 4.963911 4.700952 14.136318 3.846561 20 C 6.765710 4.583529 4.966759 13.437990 3.828483 21 C 6.058530 2.197211 1.319333 12.410345 3.519471 22 C 2.308199 6.444268 7.888271 7.757175 4.737673 23 C 7.342039 5.152945 5.027515 14.378003 4.311168 24 C 2.445796 6.799581 8.708863 5.379373 5.489845 25 C 6.488023 1.320565 1.351530 11.993182 4.057531 26 C 3.731520 7.950545 9.767524 4.820271 6.767905 27 C 2.814650 6.664892 8.758775 4.822745 5.556600 28 C 4.861065 8.834298 10.739952 3.501492 7.865023 29 C 4.195753 7.693098 9.828222 3.503690 6.846290 30 C 5.051554 8.723314 10.772312 2.586546 7.903942 31 C 6.444538 9.869327 11.942977 1.159134 9.221505 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983577 2.711940 4.198174 9.398762 2.148315 34 H 3.947992 3.294561 3.911827 10.978529 2.193775 35 H 2.718305 5.308203 7.079379 9.188239 2.805301 36 H 4.009941 5.448550 6.768674 10.944004 2.747713 37 H 3.225485 6.382626 7.832363 10.058936 3.485065 38 H 3.771864 2.024617 4.126164 9.658182 1.926766 39 H 5.186274 3.568069 4.906332 11.371180 2.703085 40 H 7.562350 5.763742 5.177801 14.987342 4.705402 41 H 7.497676 5.195361 5.611251 13.830287 4.698547 42 H 6.360662 3.221403 2.146714 12.972817 3.912057 43 H 3.347149 7.273258 8.611672 7.729906 5.745993 44 H 7.220642 2.096426 2.142850 12.235916 4.891904 45 H 4.092252 8.317206 9.970112 5.620737 7.052062 46 H 2.429823 5.952162 8.106559 5.641594 4.783888 47 H 5.825496 9.764329 11.602614 3.480167 8.838631 48 H 4.822835 7.866902 10.067195 3.484237 7.180167 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792490 2.524273 3.430220 5.995457 5.367903 22 C 3.902427 4.461882 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508037 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151604 26 C 6.145260 6.625464 8.270999 6.570156 4.715962 27 C 5.181857 5.786529 6.988430 5.293012 4.101437 28 C 7.329150 7.760179 9.367131 7.627589 5.958358 29 C 6.539214 7.054997 8.251924 6.554684 5.483143 30 C 7.503372 7.952791 9.363883 7.625716 6.284007 31 C 8.874731 9.279127 10.659604 8.923511 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665204 6.461241 41 H 5.579978 5.722165 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750657 6.231086 5.504981 43 H 4.934606 5.319152 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334619 6.780231 8.538499 6.894175 4.845170 46 H 4.521986 5.207486 6.144307 4.512519 3.688533 47 H 8.268991 8.651640 10.348438 8.608251 6.854202 48 H 6.997463 7.504587 8.500732 6.866504 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188882 6.810063 4.132191 4.811317 22 C 6.622009 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707099 1.466545 9.218333 9.076055 25 C 4.522069 4.152408 7.324294 5.119989 4.785253 26 C 9.082691 9.060446 2.503789 10.443884 10.427440 27 C 8.062432 7.476683 2.472041 9.353523 8.844227 28 C 10.269839 10.044238 3.769025 11.621620 11.421972 29 C 9.376112 8.636383 3.748344 10.648614 9.991166 30 C 10.406896 9.859900 4.259134 11.720173 11.229658 31 C 11.747956 11.072209 5.686526 13.045301 12.430072 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454892 3.600483 5.440115 5.705877 34 H 2.947707 4.203571 4.619992 4.235616 5.206033 35 H 4.577525 3.790581 4.033221 5.596532 4.954529 36 H 3.410568 2.925402 5.315527 4.185850 3.783055 37 H 4.577644 4.560712 4.306411 5.530257 5.511777 38 H 3.955554 2.861755 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337457 4.694725 7.037912 4.003436 5.209361 43 H 7.533536 8.247664 2.209210 8.877612 9.507128 44 H 5.391177 4.668302 8.064576 5.860714 5.183904 45 H 9.207926 9.454710 2.733979 10.574563 10.798425 46 H 7.297910 6.518249 2.654315 8.542077 7.872321 47 H 11.200141 11.071684 4.642961 12.561960 12.449137 48 H 9.711839 8.716070 4.613208 10.926795 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763978 8.793901 0.000000 24 C 7.855550 2.533940 9.729632 0.000000 25 C 2.084465 7.646401 5.213778 8.082001 0.000000 26 C 8.894184 3.025433 11.029768 1.398347 9.194424 27 C 8.061279 3.762842 9.671645 1.398261 7.945308 28 C 9.963821 4.404581 12.121821 2.416876 10.058857 29 C 9.225531 4.943087 10.895411 2.416971 8.927019 30 C 10.118778 5.206622 12.066165 2.792830 9.941412 31 C 11.367618 6.610789 13.329285 4.220241 11.045753 32 H 4.770654 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771060 6.090846 4.616620 3.878311 34 H 2.644687 4.384651 5.191433 5.897525 4.125514 35 H 6.310060 4.835074 5.723791 4.810864 6.487524 36 H 5.977615 5.788434 4.313073 6.336928 6.423138 37 H 6.866267 4.695707 5.916856 5.335833 7.509460 38 H 3.744256 5.583465 5.056316 5.568228 3.225018 39 H 4.677012 7.180483 3.364922 7.309980 4.235178 40 H 4.579955 8.490240 2.155678 9.945884 5.813354 41 H 5.646070 9.351303 2.135780 9.736809 5.299500 42 H 1.077184 6.804307 4.890070 8.198315 3.140979 43 H 7.494796 1.076210 9.760310 2.939979 8.429559 44 H 3.124942 8.495852 5.741652 8.693339 1.076915 45 H 9.011473 2.729679 11.279780 2.155525 9.532013 46 H 7.459841 4.019053 8.763167 2.137852 7.238980 47 H 10.810594 5.065863 13.112112 3.397103 10.964000 48 H 9.577543 5.880650 11.040675 3.397268 9.060381 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683070 4.930788 6.780140 6.161247 6.991076 34 H 6.904067 6.389481 8.132975 7.699848 8.489117 35 H 6.154067 4.566865 7.078234 5.745411 6.907989 36 H 7.641027 6.261823 8.679113 7.487948 8.616837 37 H 6.509839 5.479162 7.585261 6.717523 7.680367 38 H 6.877197 5.237887 7.731420 6.311376 7.489380 39 H 8.691700 6.901278 9.567393 7.968593 9.250518 40 H 11.114508 10.187375 12.340973 11.509886 12.527411 41 H 11.112884 9.373152 12.032941 10.440329 11.731625 42 H 9.171236 8.561768 10.321318 9.782294 10.604309 43 H 2.918824 4.306077 4.251700 5.305726 5.288016 44 H 9.808543 8.415108 10.570419 9.286709 10.334964 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306385 3.327114 0.000000 34 H 9.856661 2.570086 1.773806 0.000000 35 H 8.143564 3.051623 4.220264 4.676699 0.000000 36 H 9.884991 2.508026 4.710709 4.521313 1.771463 37 H 8.978670 2.481899 4.887173 4.824644 1.768657 38 H 8.657688 4.021543 2.529931 3.476781 3.440753 39 H 10.394498 4.259543 4.486746 4.652164 3.443398 40 H 13.879112 4.514131 6.118356 4.702428 6.482713 41 H 12.867565 5.747760 6.554958 6.208625 5.499044 42 H 11.900066 4.686926 3.637227 2.543453 6.701527 43 H 6.622180 5.159573 4.588958 5.145640 5.893025 44 H 11.350308 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867994 6.892923 6.635767 46 H 4.588670 5.532927 4.465370 5.913542 3.687805 47 H 2.665194 8.940579 7.656430 8.957673 8.102574 48 H 2.666931 8.006111 6.663962 8.250451 5.947651 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028812 4.587621 2.402014 0.000000 40 H 5.014965 6.205173 5.974230 4.938198 0.000000 41 H 4.424297 6.190693 4.727869 2.497203 4.284116 42 H 6.213504 6.991145 4.555044 5.339323 4.215652 43 H 6.831301 5.669610 6.558453 8.232414 9.326653 44 H 7.099119 8.263961 3.743658 4.595571 6.582394 45 H 7.974333 6.750561 7.385419 9.197523 11.157814 46 H 5.407409 4.835891 4.356386 5.888399 9.426283 47 H 9.672780 8.510436 8.749168 10.620543 13.244716 48 H 7.710286 7.102999 6.418263 7.943943 11.844274 41 42 43 44 45 41 H 0.000000 42 H 6.129896 0.000000 43 H 10.389996 7.450772 0.000000 44 H 5.499780 4.153195 9.282439 0.000000 45 H 11.556352 9.167830 2.261205 10.224057 0.000000 46 H 8.355384 8.021470 4.768567 7.681388 4.279781 47 H 13.081443 11.122962 4.704109 11.483413 2.451530 48 H 10.377528 10.221759 6.322811 9.308822 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695278221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296948821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000444 -0.000003584 -0.000002014 2 9 0.000000222 -0.000003779 -0.000001414 3 9 0.000000390 -0.000000417 -0.000001668 4 8 -0.000000007 0.000001326 0.000000515 5 7 -0.000001117 -0.000001830 0.000003088 6 7 0.000000270 0.000000206 -0.000001307 7 7 -0.000000917 -0.000000233 0.000003900 8 7 -0.000001333 -0.000002636 0.000005058 9 7 -0.000000287 0.000005618 0.000001966 10 6 0.000000059 -0.000000376 -0.000000292 11 6 0.000000471 -0.000000705 -0.000002149 12 6 -0.000000392 -0.000002004 0.000001222 13 6 0.000000100 -0.000000452 -0.000000583 14 6 0.000000943 0.000001099 -0.000003442 15 6 0.000000472 -0.000000963 -0.000001844 16 6 0.000000237 -0.000002080 -0.000001242 17 6 0.000000180 0.000001316 -0.000000378 18 6 0.000000177 -0.000000651 -0.000001065 19 6 0.000000280 -0.000002152 -0.000001579 20 6 0.000000275 0.000001343 -0.000000764 21 6 -0.000000986 -0.000003273 0.000003314 22 6 0.000000157 -0.000002460 -0.000001275 23 6 0.000000325 -0.000000417 -0.000001224 24 6 0.000000172 0.000000743 -0.000000419 25 6 -0.000001352 -0.000000662 0.000005010 26 6 0.000000127 0.000000109 -0.000000262 27 6 0.000000099 0.000002678 0.000000061 28 6 -0.000000011 0.000001364 0.000000241 29 6 0.000000062 0.000003962 0.000000699 30 6 -0.000000061 0.000003292 0.000000822 31 6 -0.000000097 0.000004614 0.000001286 32 1 0.000000624 -0.000002016 -0.000002788 33 1 -0.000000471 -0.000001731 0.000001732 34 1 -0.000000339 -0.000003426 0.000000575 35 1 0.000000813 0.000002344 -0.000002784 36 1 0.000001007 0.000001364 -0.000003697 37 1 0.000001267 0.000000751 -0.000004813 38 1 -0.000000419 0.000001553 0.000001843 39 1 0.000000112 0.000002656 0.000000025 40 1 0.000000356 -0.000003503 -0.000001985 41 1 0.000000270 0.000002671 -0.000000615 42 1 -0.000000877 -0.000004616 0.000002647 43 1 0.000000170 -0.000003493 -0.000001321 44 1 -0.000001570 0.000000384 0.000006146 45 1 0.000000119 -0.000001392 -0.000000719 46 1 0.000000117 0.000003175 0.000000037 47 1 -0.000000050 0.000000836 0.000000346 48 1 -0.000000032 0.000005448 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006146 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000047 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= 3.59D-11 DEPred=-1.11D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.53740237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05723 0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 -0.00000 0.00000 -0.00000 -0.00000 1.96303 D14 -2.24692 0.00000 0.00000 -0.00000 -0.00000 -2.24692 D15 -0.17737 -0.00000 0.00000 -0.00000 -0.00000 -0.17738 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 0.00000 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3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03546 -0.00000 0.00000 -0.00005 -0.00005 -3.03551 D90 0.10638 -0.00000 0.00000 -0.00005 -0.00005 0.10633 D91 0.11193 -0.00000 0.00000 -0.00005 -0.00005 0.11188 D92 -3.02942 -0.00000 0.00000 -0.00005 -0.00005 -3.02947 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.654276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591608 2.605002 2 9 0 -3.552945 -0.920468 1.743591 3 9 0 -6.929921 -0.948427 -1.487240 4 8 0 -0.781896 0.294418 -1.226486 5 7 0 -2.161061 1.985834 0.795438 6 7 0 1.557125 -1.052894 0.243441 7 7 0 -1.950195 2.721891 -0.316270 8 7 0 -3.767424 3.465812 0.787345 9 7 0 8.635619 0.817383 -1.739856 10 6 0 -1.499675 -0.194219 -0.122506 11 6 0 -0.867838 -1.558418 0.270552 12 6 0 -1.360726 0.809225 1.041903 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773107 -2.485082 -0.938211 15 6 0 0.485780 -1.379687 0.890911 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409839 -0.237381 -1.795167 18 6 0 2.648443 -0.944547 1.073024 19 6 0 -5.262025 -0.945832 0.152873 20 6 0 -4.739057 -0.419181 -2.150580 21 6 0 -3.254302 2.433108 1.428335 22 6 0 2.387835 -1.199241 2.391996 23 6 0 -5.642915 -0.770319 -1.165506 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938432 3.596718 -0.272027 26 6 0 5.117091 -0.565994 1.250333 27 6 0 4.007936 -0.215504 -0.858625 28 6 0 6.324077 -0.208054 0.682063 29 6 0 5.210738 0.143245 -1.437244 30 6 0 6.377871 0.149745 -0.668849 31 6 0 7.623602 0.518306 -1.260308 32 1 0 -1.528119 -1.995592 1.020878 33 1 0 -0.314394 1.100779 1.115780 34 1 0 -1.681956 0.381175 1.986603 35 1 0 -0.089568 -2.061798 -1.669585 36 1 0 -1.750880 -2.614192 -1.399434 37 1 0 -0.400400 -3.461561 -0.634117 38 1 0 -1.004130 1.236128 -1.314551 39 1 0 -2.679872 0.031772 -2.543814 40 1 0 -5.973354 -1.216779 0.917385 41 1 0 -5.075833 -0.292620 -3.168448 42 1 0 -3.625317 1.984698 2.334757 43 1 0 3.061755 -1.176695 3.230775 44 1 0 -3.056504 4.353977 -1.028574 45 1 0 5.093232 -0.849704 2.293131 46 1 0 3.098802 -0.222858 -1.441282 47 1 0 7.227960 -0.206423 1.273759 48 1 0 5.254353 0.419852 -2.480754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532004 4.239813 6.277808 0.000000 5 N 4.945818 3.359007 6.046697 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833578 7 N 5.861025 4.480916 6.296036 2.843596 1.349866 8 N 7.011081 4.494425 5.887328 4.798608 2.184217 9 N 9.332587 12.795140 15.667417 9.445985 11.151739 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549691 2.879240 6.364105 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953193 4.167442 6.369388 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982113 4.282711 16 C 5.203666 1.353452 3.579491 3.718561 3.279621 17 C 6.194918 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237584 9.914637 4.311613 5.638751 19 C 6.511299 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594473 21 C 5.787854 3.381574 5.783211 4.211278 1.340071 22 C 1.711849 5.982558 10.096135 5.037024 5.778075 23 C 7.454661 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607281 11.057441 5.101444 6.625335 25 C 6.977952 4.984507 6.169852 4.057934 2.082963 26 C 4.699758 8.691287 12.360059 6.455462 7.725946 27 C 4.959938 8.027167 10.980394 4.830924 6.755615 28 C 6.070184 9.959414 13.450743 7.374950 8.764905 29 C 6.275321 9.383567 12.189744 5.998244 7.919812 30 C 6.752024 10.275521 13.378083 7.182907 8.855999 31 C 8.175698 11.662276 14.629007 8.408547 10.105412 32 H 2.792025 2.403773 6.047038 3.294182 4.037722 33 H 3.250914 3.868823 7.398659 2.520910 2.072708 34 H 3.180735 2.292145 6.432462 3.337900 2.055078 35 H 4.378752 4.994735 6.932768 2.495477 5.172113 36 H 4.823062 3.999343 5.441043 3.070644 5.113312 37 H 3.908742 4.695656 7.048284 3.821494 5.900650 38 H 5.136571 4.527647 6.317998 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903605 40 H 6.927745 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422144 42 H 5.646004 2.965586 5.842199 4.860509 2.124512 43 H 2.444681 6.784660 11.051939 6.066712 6.573451 44 H 7.932849 5.979224 6.582494 4.657578 3.120407 45 H 4.431690 8.663912 12.603855 6.943619 7.931464 46 H 4.881841 7.407821 10.055041 3.920909 6.127593 47 H 6.771004 10.814736 14.443659 8.405941 9.653419 48 H 7.094601 9.859515 12.301049 6.166460 8.256761 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849572 12.931991 0.000000 10 C 3.196134 2.957060 4.400720 10.313261 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552307 2.418760 3.593668 10.376183 1.543390 13 C 4.629818 3.287482 4.147084 11.734629 1.526369 14 C 2.979505 5.374468 6.881614 10.003651 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497832 4.074249 4.237537 12.850931 2.558710 17 C 5.430628 3.615935 4.528893 12.091677 2.539367 18 C 1.375108 6.043209 7.790778 6.845653 4.381686 19 C 6.820592 4.963919 4.700955 14.136331 3.846561 20 C 6.765710 4.583533 4.966754 13.437996 3.828483 21 C 6.058549 2.197211 1.319333 12.410408 3.519470 22 C 2.308199 6.444260 7.888272 7.757176 4.737670 23 C 7.342040 5.152951 5.027514 14.378011 4.311168 24 C 2.445797 6.799601 8.708891 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993243 4.057534 26 C 3.731522 7.950532 9.767519 4.820270 6.767902 27 C 2.814648 6.664965 8.758854 4.822746 5.556627 28 C 4.861067 8.834298 10.739961 3.501491 7.865025 29 C 4.195752 7.693176 9.828308 3.503691 6.846317 30 C 5.051555 8.723356 10.772364 2.586546 7.903957 31 C 6.444538 9.869376 11.943038 1.159134 9.221522 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983600 2.711939 4.198174 9.398814 2.148316 34 H 3.948014 3.294560 3.911826 10.978576 2.193774 35 H 2.718300 5.308208 7.079378 9.188227 2.805300 36 H 4.009937 5.448555 6.768670 10.943992 2.747712 37 H 3.225475 6.382630 7.832362 10.058910 3.485065 38 H 3.771868 2.024622 4.126166 9.658209 1.926766 39 H 5.186274 3.568070 4.906325 11.371186 2.703085 40 H 7.562353 5.763751 5.177807 14.987356 4.705402 41 H 7.497675 5.195364 5.611242 13.830289 4.698548 42 H 6.360682 3.221403 2.146713 12.972882 3.912055 43 H 3.347149 7.273248 8.611672 7.729908 5.745990 44 H 7.220654 2.096426 2.142850 12.235978 4.891908 45 H 4.092257 8.317159 9.970070 5.620735 7.052049 46 H 2.429819 5.952274 8.106672 5.641594 4.783930 47 H 5.825498 9.764310 11.602602 3.480166 8.838626 48 H 4.822832 7.867013 10.067314 3.484239 7.180203 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376086 5.854066 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869305 5.811212 20 C 4.705961 4.807707 2.431211 4.633199 6.121451 21 C 4.792490 2.524273 3.430217 5.995453 5.367909 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167891 6.493156 24 C 4.915216 5.508062 6.981465 5.285539 3.572003 25 C 5.581862 3.462035 4.001978 6.490048 6.151606 26 C 6.145262 6.625465 8.270997 6.570164 4.715964 27 C 5.181856 5.786589 6.988449 5.292985 4.101436 28 C 7.329152 7.760190 9.367132 7.627593 5.958360 29 C 6.539213 7.055058 8.251943 6.554658 5.483143 30 C 7.503372 7.952829 9.363894 7.625704 6.284008 31 C 8.874732 9.279169 10.659616 8.923498 7.692764 32 H 1.090909 2.809886 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000042 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731807 39 H 3.705783 3.898968 2.123131 3.542353 4.879642 40 H 5.157655 5.039497 3.415598 5.665192 6.461243 41 H 5.579981 5.722162 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750651 6.231080 5.504988 43 H 4.934606 5.319152 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785249 7.210742 7.007646 45 H 6.334624 6.780206 8.538489 6.894198 4.845174 46 H 4.521983 5.207571 6.144336 4.512474 3.688531 47 H 8.268994 8.651637 10.348434 8.608262 6.854203 48 H 6.997461 7.504666 8.500759 6.866467 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740132 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188874 6.810081 4.132189 4.811308 22 C 6.622012 7.215991 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707101 1.466546 9.218339 9.076056 25 C 4.522077 4.152408 7.324303 5.119998 4.785254 26 C 9.082692 9.060441 2.503790 10.443885 10.427435 27 C 8.062451 7.476695 2.472041 9.353538 8.844236 28 C 10.269843 10.044235 3.769026 11.621622 11.421969 29 C 9.376132 8.636396 3.748345 10.648630 9.991175 30 C 10.406908 9.859905 4.259135 11.720183 11.229661 31 C 11.747970 11.072216 5.686526 13.045312 12.430076 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116627 4.454892 3.600499 5.440115 5.705876 34 H 2.947703 4.203567 4.620013 4.235612 5.206027 35 H 4.577515 3.790576 4.033220 5.596520 4.954522 36 H 3.410554 2.925403 5.315525 4.185835 3.783053 37 H 4.577635 4.560712 4.306406 5.530248 5.511776 38 H 3.955557 2.861757 4.878232 5.004392 4.169972 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337452 4.694714 7.037934 4.003427 5.209348 43 H 7.533540 8.247662 2.209210 8.877617 9.507127 44 H 5.391188 4.668306 8.064582 5.860726 5.183910 45 H 9.207920 9.454699 2.733980 10.574558 10.798417 46 H 7.297937 6.518271 2.654316 8.542099 7.872336 47 H 11.200140 11.071677 4.642962 12.561959 12.449130 48 H 9.711865 8.716089 4.613208 10.926815 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855581 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213784 8.082023 0.000000 26 C 8.894184 3.025431 11.029766 1.398348 9.194411 27 C 8.061354 3.762845 9.671655 1.398261 7.945386 28 C 9.963835 4.404580 12.121821 2.416876 10.058859 29 C 9.225612 4.943089 10.895422 2.416971 8.927103 30 C 10.118829 5.206624 12.066171 2.792830 9.941458 31 C 11.367676 6.610791 13.329291 4.220241 11.045808 32 H 4.770652 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771056 6.090846 4.616650 3.878311 34 H 2.644686 4.384661 5.191428 5.897554 4.125513 35 H 6.310058 4.835077 5.723781 4.810859 6.487526 36 H 5.977608 5.788435 4.313064 6.336923 6.423140 37 H 6.866265 4.695710 5.916850 5.335821 7.509462 38 H 3.744257 5.583452 5.056319 5.568234 3.225022 39 H 4.677003 7.180478 3.364923 7.309979 4.235175 40 H 4.579955 8.490245 2.155678 9.945891 5.813364 41 H 5.646059 9.351301 2.135780 9.736808 5.299499 42 H 1.077184 6.804318 4.890057 8.198349 3.140979 43 H 7.494801 1.076210 9.760312 2.939980 8.429551 44 H 3.124942 8.495843 5.741662 8.693359 1.076915 45 H 9.011440 2.729675 11.279775 2.155525 9.531964 46 H 7.459946 4.019057 8.763183 2.137852 7.239096 47 H 10.810589 5.065862 13.112109 3.397103 10.963980 48 H 9.577651 5.880653 11.040690 3.397268 9.060501 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364349 33 H 5.683069 4.930863 6.780152 6.161322 6.991122 34 H 6.904075 6.389539 8.132993 7.699907 8.489158 35 H 6.154076 4.566837 7.078239 5.745384 6.907979 36 H 7.641035 6.261801 8.679117 7.487925 8.616827 37 H 6.509852 5.479116 7.585264 6.717478 7.680345 38 H 6.877181 5.237930 7.731413 6.311421 7.489400 39 H 8.691692 6.901289 9.567388 7.968604 9.250521 40 H 11.114511 10.187390 12.340977 11.509903 12.527422 41 H 11.112878 9.373158 12.032935 10.440334 11.731625 42 H 9.171243 8.561841 10.321337 9.782373 10.604362 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808526 8.415185 10.570416 9.286795 10.335009 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306435 3.327108 0.000000 34 H 9.856705 2.570081 1.773806 0.000000 35 H 8.143552 3.051623 4.220273 4.676701 0.000000 36 H 9.884980 2.508026 4.710712 4.521308 1.771463 37 H 8.978645 2.481899 4.887175 4.824643 1.768657 38 H 8.657712 4.021543 2.529934 3.476782 3.440754 39 H 10.394503 4.259550 4.486746 4.652161 3.443397 40 H 13.879124 4.514130 6.118354 4.702423 6.482701 41 H 12.867566 5.747768 6.554957 6.208620 5.499038 42 H 11.900125 4.686921 3.637228 2.543452 6.701523 43 H 6.622183 5.159572 4.588951 5.145650 5.893028 44 H 11.350363 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867961 6.892909 6.635790 46 H 4.588670 5.532922 4.465478 5.913620 3.687754 47 H 2.665194 8.940582 7.656425 8.957679 8.102586 48 H 2.666931 8.006106 6.664058 8.250525 5.947612 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028821 4.587626 2.402014 0.000000 40 H 5.014947 6.205161 5.974234 4.938198 0.000000 41 H 4.424299 6.190694 4.727871 2.497203 4.284116 42 H 6.213492 6.991140 4.555045 5.339312 4.215646 43 H 6.831302 5.669614 6.558439 8.232409 9.326659 44 H 7.099125 8.263965 3.743662 4.595570 6.582408 45 H 7.974354 6.750598 7.385384 9.197510 11.157811 46 H 5.407370 4.835818 4.356461 5.888420 9.426304 47 H 9.672791 8.510452 8.749149 10.620534 13.244717 48 H 7.710252 7.102934 6.418329 7.943961 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389994 7.450784 0.000000 44 H 5.499783 4.153195 9.282428 0.000000 45 H 11.556343 9.167806 2.261194 10.224002 0.000000 46 H 8.355395 8.021568 4.768574 7.681506 4.279781 47 H 13.081435 11.122965 4.704105 11.483387 2.451529 48 H 10.377538 10.221861 6.322817 9.308948 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685038809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286709507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000285 -0.000003272 -0.000002134 2 9 0.000000132 -0.000003817 -0.000001368 3 9 0.000000427 -0.000000415 -0.000001642 4 8 -0.000000128 0.000001629 0.000000540 5 7 -0.000000519 -0.000002044 0.000002630 6 7 0.000000396 0.000000247 -0.000001193 7 7 -0.000001091 -0.000000305 0.000003906 8 7 -0.000001378 -0.000002385 0.000004676 9 7 -0.000000166 0.000005677 0.000001810 10 6 0.000000002 -0.000000370 -0.000000129 11 6 0.000000560 -0.000000717 -0.000002125 12 6 -0.000000415 -0.000001977 0.000001221 13 6 0.000000186 -0.000000327 -0.000000646 14 6 0.000000923 0.000001007 -0.000003460 15 6 0.000000355 -0.000001272 -0.000001702 16 6 0.000000161 -0.000002107 -0.000001121 17 6 0.000000146 0.000001310 -0.000000444 18 6 0.000000261 -0.000000459 -0.000000979 19 6 0.000000326 -0.000002145 -0.000001494 20 6 0.000000229 0.000001327 -0.000000746 21 6 -0.000001075 -0.000003193 0.000003523 22 6 0.000000342 -0.000002671 -0.000001524 23 6 0.000000311 -0.000000388 -0.000001437 24 6 0.000000113 0.000000745 -0.000000380 25 6 -0.000001352 -0.000000711 0.000005189 26 6 0.000000052 0.000000062 -0.000000360 27 6 0.000000090 0.000002716 0.000000145 28 6 -0.000000004 0.000001321 0.000000312 29 6 -0.000000054 0.000003957 0.000000706 30 6 -0.000000048 0.000003289 0.000000742 31 6 -0.000000191 0.000004578 0.000001533 32 1 0.000000620 -0.000002027 -0.000002805 33 1 -0.000000568 -0.000001686 0.000001676 34 1 -0.000000267 -0.000003491 0.000000597 35 1 0.000000838 0.000002358 -0.000002809 36 1 0.000001015 0.000001348 -0.000003695 37 1 0.000001275 0.000000766 -0.000004823 38 1 -0.000000396 0.000001456 0.000001872 39 1 0.000000122 0.000002649 0.000000022 40 1 0.000000330 -0.000003502 -0.000001970 41 1 0.000000285 0.000002661 -0.000000577 42 1 -0.000000961 -0.000004718 0.000002851 43 1 0.000000190 -0.000003503 -0.000001331 44 1 -0.000001561 0.000000312 0.000006204 45 1 0.000000118 -0.000001434 -0.000000733 46 1 0.000000156 0.000003209 0.000000047 47 1 -0.000000047 0.000000820 0.000000327 48 1 -0.000000028 0.000005487 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000050 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= -4.87D-11 DEPred=-1.65D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.92713130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.548858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591627 2.605003 2 9 0 -3.552940 -0.920442 1.743602 3 9 0 -6.929930 -0.948417 -1.487215 4 8 0 -0.781897 0.294393 -1.226502 5 7 0 -2.161039 1.985835 0.795414 6 7 0 1.557121 -1.052902 0.243444 7 7 0 -1.950182 2.721876 -0.316306 8 7 0 -3.767393 3.465823 0.787320 9 7 0 8.635601 0.817439 -1.739838 10 6 0 -1.499673 -0.194229 -0.122513 11 6 0 -0.867842 -1.558429 0.270553 12 6 0 -1.360710 0.809224 1.041885 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773114 -2.485101 -0.938204 15 6 0 0.485776 -1.379700 0.890913 16 6 0 -3.928624 -0.755490 0.453840 17 6 0 -3.409844 -0.237399 -1.795165 18 6 0 2.648439 -0.944558 1.073027 19 6 0 -5.262027 -0.945813 0.152891 20 6 0 -4.739064 -0.419195 -2.150571 21 6 0 -3.254271 2.433125 1.428318 22 6 0 2.387832 -1.199261 2.391997 23 6 0 -5.642921 -0.770314 -1.165489 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938412 3.596710 -0.272063 26 6 0 5.117093 -0.566049 1.250325 27 6 0 4.007917 -0.215439 -0.858602 28 6 0 6.324077 -0.208094 0.682059 29 6 0 5.210717 0.143324 -1.437218 30 6 0 6.377859 0.149773 -0.668836 31 6 0 7.623587 0.518350 -1.260291 32 1 0 -1.528126 -1.995596 1.020881 33 1 0 -0.314376 1.100773 1.115750 34 1 0 -1.681933 0.381185 1.986592 35 1 0 -0.089572 -2.061825 -1.669579 36 1 0 -1.750887 -2.614210 -1.399427 37 1 0 -0.400411 -3.461580 -0.634102 38 1 0 -1.004129 1.236104 -1.314575 39 1 0 -2.679878 0.031739 -2.543819 40 1 0 -5.973355 -1.216745 0.917409 41 1 0 -5.075844 -0.292644 -3.168439 42 1 0 -3.625278 1.984728 2.334750 43 1 0 3.061752 -1.176714 3.230777 44 1 0 -3.056488 4.353960 -1.028619 45 1 0 5.093243 -0.849816 2.293107 46 1 0 3.098776 -0.222754 -1.441249 47 1 0 7.227967 -0.206506 1.273743 48 1 0 5.254323 0.419984 -2.480714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945826 3.359002 6.046698 2.975088 0.000000 6 N 2.557870 5.327358 8.662339 3.073589 4.833560 7 N 5.861038 4.480907 6.296028 2.843592 1.349866 8 N 7.011087 4.494417 5.887331 4.798607 2.184217 9 N 9.332586 12.795120 15.667412 9.445970 11.151685 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549699 2.879240 6.364108 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167454 6.369395 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203664 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237576 9.914635 4.311616 5.638737 19 C 6.511295 2.334947 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125807 4.594476 21 C 5.787857 3.381570 5.783220 4.211278 1.340071 22 C 1.711849 5.982552 10.096132 5.037035 5.778074 23 C 7.454657 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607269 11.057439 5.101442 6.625308 25 C 6.977963 4.984497 6.169845 4.057931 2.082963 26 C 4.699758 8.691283 12.360061 6.455472 7.725948 27 C 4.959936 8.027145 10.980388 4.830901 6.755546 28 C 6.070184 9.959406 13.450744 7.374955 8.764894 29 C 6.275319 9.383544 12.189737 5.998220 7.919740 30 C 6.752022 10.275504 13.378080 7.182898 8.855955 31 C 8.175697 11.662257 14.629004 8.408535 10.105362 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250931 3.868825 7.398660 2.520906 2.072708 34 H 3.180735 2.292149 6.432469 3.337899 2.055079 35 H 4.378748 4.994746 6.932780 2.495476 5.172111 36 H 4.823059 3.999360 5.441053 3.070639 5.113313 37 H 3.908734 4.695668 7.048291 3.821493 5.900650 38 H 5.136585 4.527644 6.317994 0.971577 2.520434 39 H 6.388163 4.477819 4.487767 2.325220 3.903609 40 H 6.927739 2.574646 2.601778 5.816453 4.980478 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646003 2.965586 5.842215 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066723 6.573451 44 H 7.932862 5.979212 6.582482 4.657574 3.120407 45 H 4.431690 8.663915 12.603859 6.943640 7.931495 46 H 4.881838 7.407791 10.055031 3.920865 6.127494 47 H 6.771005 10.814732 14.443662 8.405953 9.653424 48 H 7.094599 9.859486 12.301040 6.166423 8.256664 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849521 12.931927 0.000000 10 C 3.196127 2.957057 4.400720 10.313243 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552289 2.418760 3.593668 10.376140 1.543390 13 C 4.629815 3.287475 4.147084 11.734616 1.526369 14 C 2.979510 5.374463 6.881616 10.003664 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497828 4.074240 4.237533 12.850917 2.558710 17 C 5.430627 3.615930 4.528899 12.091670 2.539366 18 C 1.375108 6.043202 7.790763 6.845652 4.381682 19 C 6.820589 4.963910 4.700952 14.136319 3.846561 20 C 6.765710 4.583527 4.966761 13.437992 3.828483 21 C 6.058530 2.197211 1.319333 12.410346 3.519471 22 C 2.308199 6.444267 7.888270 7.757175 4.737673 23 C 7.342039 5.152943 5.027516 14.378004 4.311168 24 C 2.445796 6.799582 8.708863 5.379373 5.489846 25 C 6.488024 1.320565 1.351530 11.993185 4.057531 26 C 3.731520 7.950544 9.767521 4.820271 6.767904 27 C 2.814650 6.664897 8.758779 4.822745 5.556602 28 C 4.861065 8.834298 10.739950 3.501492 7.865023 29 C 4.195753 7.693103 9.828226 3.503690 6.846292 30 C 5.051554 8.723317 10.772313 2.586546 7.903943 31 C 6.444538 9.869330 11.942979 1.159134 9.221506 32 H 3.318408 4.921457 5.907281 10.901196 2.133795 33 H 2.983577 2.711940 4.198173 9.398762 2.148315 34 H 3.947992 3.294561 3.911827 10.978529 2.193775 35 H 2.718305 5.308203 7.079380 9.188239 2.805301 36 H 4.009941 5.448549 6.768675 10.944004 2.747713 37 H 3.225485 6.382626 7.832364 10.058935 3.485065 38 H 3.771865 2.024617 4.126165 9.658184 1.926766 39 H 5.186274 3.568068 4.906333 11.371182 2.703085 40 H 7.562350 5.763741 5.177802 14.987343 4.705402 41 H 7.497677 5.195359 5.611252 13.830289 4.698547 42 H 6.360662 3.221403 2.146714 12.972817 3.912058 43 H 3.347149 7.273258 8.611670 7.729906 5.745992 44 H 7.220643 2.096426 2.142850 12.235921 4.891904 45 H 4.092252 8.317202 9.970106 5.620737 7.052061 46 H 2.429823 5.952169 8.106566 5.641594 4.783891 47 H 5.825496 9.764327 11.602610 3.480167 8.838630 48 H 4.822835 7.866909 10.067202 3.484237 7.180169 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061556 0.000000 15 C 1.499691 2.867698 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858314 4.479687 17 C 3.531867 3.652838 1.392085 3.569159 4.867826 18 C 3.658556 4.376070 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869316 5.811211 20 C 4.705960 4.807709 2.431211 4.633203 6.121450 21 C 4.792491 2.524273 3.430221 5.995458 5.367903 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508037 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625462 8.270999 6.570157 4.715962 27 C 5.181857 5.786531 6.988432 5.293010 4.101437 28 C 7.329150 7.760178 9.367132 7.627590 5.958358 29 C 6.539214 7.055000 8.251926 6.554682 5.483143 30 C 7.503372 7.952792 9.363884 7.625715 6.284007 31 C 8.874731 9.279128 10.659606 8.923511 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000032 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665204 6.461241 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750659 6.231087 5.504981 43 H 4.934606 5.319151 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334619 6.780227 8.538498 6.894177 4.845170 46 H 4.521986 5.207490 6.144309 4.512516 3.688533 47 H 8.268991 8.651638 10.348438 8.608252 6.854202 48 H 6.997463 7.504590 8.500735 6.866502 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188883 6.810062 4.132192 4.811318 22 C 6.622008 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707100 1.466545 9.218333 9.076056 25 C 4.522068 4.152407 7.324294 5.119988 4.785252 26 C 9.082691 9.060446 2.503789 10.443884 10.427440 27 C 8.062434 7.476685 2.472041 9.353525 8.844229 28 C 10.269839 10.044238 3.769025 11.621620 11.421972 29 C 9.376114 8.636385 3.748345 10.648616 9.991168 30 C 10.406896 9.859901 4.259134 11.720174 11.229660 31 C 11.747957 11.072211 5.686526 13.045302 12.430074 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454891 3.600482 5.440116 5.705876 34 H 2.947707 4.203572 4.619991 4.235617 5.206033 35 H 4.577526 3.790582 4.033221 5.596532 4.954530 36 H 3.410569 2.925402 5.315527 4.185851 3.783056 37 H 4.577644 4.560712 4.306411 5.530258 5.511778 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337460 4.694727 7.037911 4.003439 5.209364 43 H 7.533536 8.247664 2.209210 8.877611 9.507128 44 H 5.391176 4.668301 8.064576 5.860712 5.183903 45 H 9.207925 9.454709 2.733979 10.574562 10.798425 46 H 7.297912 6.518252 2.654315 8.542080 7.872323 47 H 11.200140 11.071684 4.642961 12.561960 12.449137 48 H 9.711841 8.716073 4.613208 10.926797 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763979 8.793900 0.000000 24 C 7.855550 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213777 8.082002 0.000000 26 C 8.894181 3.025433 11.029768 1.398347 9.194422 27 C 8.061282 3.762842 9.671646 1.398261 7.945313 28 C 9.963819 4.404580 12.121822 2.416876 10.058856 29 C 9.225535 4.943087 10.895413 2.416971 8.927024 30 C 10.118778 5.206622 12.066167 2.792830 9.941414 31 C 11.367619 6.610789 13.329286 4.220241 11.045756 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771060 6.090846 4.616620 3.878311 34 H 2.644687 4.384649 5.191434 5.897524 4.125514 35 H 6.310060 4.835075 5.723792 4.810864 6.487524 36 H 5.977616 5.788434 4.313074 6.336928 6.423138 37 H 6.866268 4.695707 5.916856 5.335833 7.509460 38 H 3.744256 5.583465 5.056315 5.568229 3.225018 39 H 4.677013 7.180483 3.364922 7.309980 4.235178 40 H 4.579956 8.490239 2.155678 9.945884 5.813353 41 H 5.646071 9.351302 2.135780 9.736810 5.299499 42 H 1.077184 6.804305 4.890073 8.198314 3.140979 43 H 7.494794 1.076210 9.760309 2.939979 8.429558 44 H 3.124942 8.495852 5.741650 8.693340 1.076915 45 H 9.011467 2.729678 11.279779 2.155525 9.532008 46 H 7.459847 4.019053 8.763169 2.137852 7.238988 47 H 10.810590 5.065863 13.112112 3.397103 10.963997 48 H 9.577548 5.880650 11.040677 3.397268 9.060389 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801117 6.111399 8.060215 7.485268 8.364350 33 H 5.683068 4.930791 6.780138 6.161250 6.991077 34 H 6.904064 6.389483 8.132973 7.699849 8.489117 35 H 6.154068 4.566863 7.078235 5.745409 6.907989 36 H 7.641028 6.261822 8.679114 7.487947 8.616837 37 H 6.509841 5.479160 7.585262 6.717521 7.680367 38 H 6.877196 5.237891 7.731420 6.311380 7.489382 39 H 8.691700 6.901280 9.567394 7.968595 9.250519 40 H 11.114508 10.187376 12.340973 11.509888 12.527412 41 H 11.112884 9.373154 12.032941 10.440331 11.731626 42 H 9.171232 8.561770 10.321314 9.782296 10.604308 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415113 10.570419 9.286715 10.334967 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306385 3.327115 0.000000 34 H 9.856661 2.570087 1.773806 0.000000 35 H 8.143564 3.051623 4.220264 4.676698 0.000000 36 H 9.884991 2.508026 4.710709 4.521314 1.771463 37 H 8.978670 2.481899 4.887172 4.824644 1.768657 38 H 8.657691 4.021543 2.529931 3.476781 3.440753 39 H 10.394500 4.259543 4.486745 4.652164 3.443399 40 H 13.879113 4.514131 6.118356 4.702429 6.482714 41 H 12.867567 5.747760 6.554958 6.208625 5.499045 42 H 11.900066 4.686927 3.637227 2.543453 6.701528 43 H 6.622180 5.159573 4.588957 5.145638 5.893026 44 H 11.350312 6.844939 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867990 6.892919 6.635768 46 H 4.588670 5.532927 4.465375 5.913546 3.687802 47 H 2.665194 8.940579 7.656427 8.957670 8.102576 48 H 2.666931 8.006111 6.663965 8.250453 5.947649 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014966 6.205173 5.974230 4.938198 0.000000 41 H 4.424298 6.190693 4.727869 2.497203 4.284116 42 H 6.213506 6.991147 4.555045 5.339324 4.215656 43 H 6.831301 5.669610 6.558453 8.232414 9.326652 44 H 7.099119 8.263961 3.743658 4.595570 6.582392 45 H 7.974335 6.750564 7.385417 9.197522 11.157813 46 H 5.407407 4.835886 4.356392 5.888402 9.426286 47 H 9.672781 8.510437 8.749167 10.620544 13.244715 48 H 7.710284 7.102995 6.418268 7.943946 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129899 0.000000 43 H 10.389996 7.450769 0.000000 44 H 5.499778 4.153195 9.282439 0.000000 45 H 11.556352 9.167824 2.261204 10.224053 0.000000 46 H 8.355386 8.021475 4.768568 7.681397 4.279781 47 H 13.081444 11.122957 4.704108 11.483411 2.451530 48 H 10.377531 10.221764 6.322811 9.308831 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695067135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296737737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3001 2429. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000471 -0.000003683 -0.000002018 2 9 0.000000241 -0.000003768 -0.000001437 3 9 0.000000382 -0.000000417 -0.000001673 4 8 0.000000005 0.000001311 0.000000494 5 7 -0.000001154 -0.000001825 0.000003089 6 7 0.000000265 0.000000174 -0.000001313 7 7 -0.000000934 -0.000000249 0.000003898 8 7 -0.000001375 -0.000002687 0.000005018 9 7 -0.000000285 0.000005621 0.000001976 10 6 0.000000063 -0.000000386 -0.000000299 11 6 0.000000464 -0.000000709 -0.000002140 12 6 -0.000000413 -0.000001997 0.000001221 13 6 0.000000088 -0.000000464 -0.000000570 14 6 0.000000944 0.000001114 -0.000003427 15 6 0.000000455 -0.000000885 -0.000001853 16 6 0.000000249 -0.000002070 -0.000001237 17 6 0.000000200 0.000001317 -0.000000366 18 6 0.000000205 -0.000000693 -0.000001077 19 6 0.000000279 -0.000002151 -0.000001594 20 6 0.000000278 0.000001342 -0.000000771 21 6 -0.000000950 -0.000003251 0.000003330 22 6 0.000000130 -0.000002383 -0.000001253 23 6 0.000000325 -0.000000425 -0.000001183 24 6 0.000000175 0.000000736 -0.000000437 25 6 -0.000001301 -0.000000624 0.000005052 26 6 0.000000121 0.000000115 -0.000000268 27 6 0.000000100 0.000002669 0.000000076 28 6 -0.000000013 0.000001365 0.000000226 29 6 0.000000069 0.000003966 0.000000710 30 6 -0.000000048 0.000003297 0.000000833 31 6 -0.000000114 0.000004603 0.000001270 32 1 0.000000624 -0.000002020 -0.000002786 33 1 -0.000000461 -0.000001739 0.000001737 34 1 -0.000000358 -0.000003417 0.000000579 35 1 0.000000812 0.000002345 -0.000002785 36 1 0.000001006 0.000001367 -0.000003696 37 1 0.000001265 0.000000752 -0.000004813 38 1 -0.000000420 0.000001569 0.000001828 39 1 0.000000113 0.000002658 0.000000023 40 1 0.000000364 -0.000003501 -0.000001989 41 1 0.000000266 0.000002673 -0.000000624 42 1 -0.000000880 -0.000004617 0.000002646 43 1 0.000000167 -0.000003485 -0.000001319 44 1 -0.000001574 0.000000384 0.000006144 45 1 0.000000121 -0.000001391 -0.000000714 46 1 0.000000116 0.000003175 0.000000036 47 1 -0.000000050 0.000000835 0.000000346 48 1 -0.000000032 0.000005448 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006144 RMS 0.000001974 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 0.000000055 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= 1.96D-11 DEPred=-1.55D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.07903494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000043 0.000004 NO Predicted change in Energy=-1.954268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591606 2.605002 2 9 0 -3.552945 -0.920470 1.743590 3 9 0 -6.929920 -0.948429 -1.487244 4 8 0 -0.781896 0.294421 -1.226483 5 7 0 -2.161064 1.985834 0.795441 6 7 0 1.557126 -1.052893 0.243440 7 7 0 -1.950197 2.721893 -0.316265 8 7 0 -3.767430 3.465809 0.787347 9 7 0 8.635621 0.817376 -1.739858 10 6 0 -1.499675 -0.194217 -0.122505 11 6 0 -0.867837 -1.558416 0.270552 12 6 0 -1.360729 0.809225 1.041906 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773106 -2.485079 -0.938212 15 6 0 0.485781 -1.379685 0.890911 16 6 0 -3.928624 -0.755505 0.453829 17 6 0 -3.409838 -0.237379 -1.795167 18 6 0 2.648444 -0.944545 1.073023 19 6 0 -5.262024 -0.945834 0.152871 20 6 0 -4.739055 -0.419180 -2.150581 21 6 0 -3.254307 2.433106 1.428336 22 6 0 2.387835 -1.199238 2.391996 23 6 0 -5.642913 -0.770320 -1.165508 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938435 3.596719 -0.272023 26 6 0 5.117091 -0.565988 1.250334 27 6 0 4.007938 -0.215511 -0.858627 28 6 0 6.324078 -0.208050 0.682063 29 6 0 5.210740 0.143236 -1.437248 30 6 0 6.377873 0.149742 -0.668851 31 6 0 7.623604 0.518301 -1.260311 32 1 0 -1.528118 -1.995592 1.020878 33 1 0 -0.314397 1.100780 1.115785 34 1 0 -1.681959 0.381174 1.986605 35 1 0 -0.089568 -2.061794 -1.669585 36 1 0 -1.750880 -2.614190 -1.399434 37 1 0 -0.400398 -3.461558 -0.634118 38 1 0 -1.004130 1.236131 -1.314547 39 1 0 -2.679871 0.031776 -2.543813 40 1 0 -5.973354 -1.216783 0.917381 41 1 0 -5.075831 -0.292617 -3.168450 42 1 0 -3.625324 1.984693 2.334757 43 1 0 3.061755 -1.176691 3.230775 44 1 0 -3.056506 4.353979 -1.028568 45 1 0 5.093231 -0.849693 2.293133 46 1 0 3.098805 -0.222869 -1.441286 47 1 0 7.227960 -0.206415 1.273759 48 1 0 5.254357 0.419838 -2.480759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945817 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662340 3.073590 4.833581 7 N 5.861023 4.480917 6.296037 2.843597 1.349866 8 N 7.011081 4.494425 5.887325 4.798607 2.184216 9 N 9.332587 12.795143 15.667417 9.445986 11.151747 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549691 2.879239 6.364105 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953194 4.167441 6.369386 2.794423 4.992098 15 C 1.745063 4.153222 7.799629 2.982112 4.282712 16 C 5.203667 1.353452 3.579491 3.718561 3.279620 17 C 6.194918 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237585 9.914637 4.311612 5.638754 19 C 6.511300 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594473 21 C 5.787854 3.381574 5.783209 4.211278 1.340071 22 C 1.711849 5.982559 10.096136 5.037023 5.778076 23 C 7.454661 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607283 11.057441 5.101444 6.625339 25 C 6.977951 4.984508 6.169852 4.057934 2.082963 26 C 4.699758 8.691288 12.360059 6.455460 7.725948 27 C 4.959938 8.027170 10.980394 4.830927 6.755624 28 C 6.070184 9.959416 13.450743 7.374950 8.764908 29 C 6.275321 9.383570 12.189744 5.998247 7.919821 30 C 6.752024 10.275523 13.378083 7.182908 8.856006 31 C 8.175698 11.662278 14.629007 8.408549 10.105419 32 H 2.792025 2.403772 6.047039 3.294182 4.037721 33 H 3.250912 3.868822 7.398659 2.520910 2.072708 34 H 3.180736 2.292144 6.432461 3.337900 2.055078 35 H 4.378752 4.994734 6.932766 2.495477 5.172113 36 H 4.823062 3.999340 5.441041 3.070645 5.113311 37 H 3.908743 4.695655 7.048283 3.821494 5.900650 38 H 5.136569 4.527648 6.317999 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903604 40 H 6.927746 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422143 42 H 5.646006 2.965585 5.842195 4.860508 2.124512 43 H 2.444681 6.784662 11.051940 6.066710 6.573451 44 H 7.932848 5.979225 6.582495 4.657578 3.120407 45 H 4.431690 8.663913 12.603855 6.943617 7.931463 46 H 4.881841 7.407825 10.055042 3.920914 6.127605 47 H 6.771004 10.814737 14.443658 8.405940 9.653420 48 H 7.094602 9.859519 12.301049 6.166464 8.256773 6 7 8 9 10 6 N 0.000000 7 N 5.183010 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585280 10.849578 12.932001 0.000000 10 C 3.196135 2.957061 4.400719 10.313263 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553948 12 C 3.552311 2.418760 3.593668 10.376189 1.543390 13 C 4.629819 3.287483 4.147083 11.734631 1.526369 14 C 2.979504 5.374469 6.881613 10.003649 2.537977 15 C 1.293751 4.920793 6.448204 8.841262 2.524754 16 C 5.497832 4.074250 4.237536 12.850933 2.558710 17 C 5.430628 3.615935 4.528891 12.091677 2.539367 18 C 1.375108 6.043210 7.790781 6.845653 4.381686 19 C 6.820592 4.963920 4.700954 14.136332 3.846560 20 C 6.765710 4.583534 4.966751 13.437996 3.828483 21 C 6.058553 2.197211 1.319333 12.410417 3.519470 22 C 2.308199 6.444258 7.888273 7.757176 4.737670 23 C 7.342040 5.152952 5.027512 14.378011 4.311168 24 C 2.445797 6.799604 8.708896 5.379374 5.489855 25 C 6.488040 1.320565 1.351530 11.993251 4.057534 26 C 3.731523 7.950532 9.767520 4.820270 6.767902 27 C 2.814648 6.664973 8.758864 4.822746 5.556630 28 C 4.861067 8.834299 10.739965 3.501491 7.865026 29 C 4.195752 7.693185 9.828319 3.503691 6.846321 30 C 5.051555 8.723361 10.772371 2.586546 7.903959 31 C 6.444538 9.869382 11.943046 1.159134 9.221524 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983604 2.711939 4.198174 9.398822 2.148316 34 H 3.948018 3.294560 3.911826 10.978582 2.193774 35 H 2.718299 5.308208 7.079377 9.188225 2.805300 36 H 4.009936 5.448556 6.768669 10.943991 2.747712 37 H 3.225473 6.382630 7.832361 10.058906 3.485065 38 H 3.771869 2.024622 4.126166 9.658212 1.926766 39 H 5.186274 3.568070 4.906322 11.371186 2.703085 40 H 7.562354 5.763752 5.177807 14.987358 4.705402 41 H 7.497675 5.195364 5.611239 13.830288 4.698548 42 H 6.360686 3.221403 2.146713 12.972891 3.912054 43 H 3.347149 7.273247 8.611673 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235985 4.891908 45 H 4.092257 8.317155 9.970068 5.620735 7.052048 46 H 2.429818 5.952287 8.106684 5.641594 4.783934 47 H 5.825499 9.764309 11.602604 3.480166 8.838626 48 H 4.822832 7.867025 10.067328 3.484239 7.180207 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061549 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064033 1.389536 3.858302 4.479689 17 C 3.531870 3.652836 1.392085 3.569157 4.867826 18 C 3.658556 4.376088 5.854066 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869304 5.811213 20 C 4.705962 4.807706 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430215 5.995452 5.367910 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508066 6.981465 5.285538 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151606 26 C 6.145263 6.625467 8.270997 6.570165 4.715964 27 C 5.181855 5.786596 6.988451 5.292982 4.101436 28 C 7.329152 7.760193 9.367133 7.627593 5.958360 29 C 6.539213 7.055066 8.251945 6.554655 5.483142 30 C 7.503373 7.952834 9.363895 7.625703 6.284008 31 C 8.874732 9.279175 10.659618 8.923496 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616020 34 H 2.714709 1.085759 2.893525 4.194755 3.000044 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731806 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157655 5.039496 3.415598 5.665190 6.461243 41 H 5.579981 5.722161 3.413909 5.319238 6.970771 42 H 4.941488 2.860346 3.750649 6.231078 5.504990 43 H 4.934606 5.319152 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785250 7.210742 7.007646 45 H 6.334624 6.780205 8.538489 6.894200 4.845175 46 H 4.521983 5.207582 6.144339 4.512469 3.688531 47 H 8.268994 8.651639 10.348434 8.608262 6.854204 48 H 6.997461 7.504675 8.500761 6.866462 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188872 6.810085 4.132187 4.811305 22 C 6.622012 7.215990 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707101 1.466546 9.218340 9.076056 25 C 4.522078 4.152408 7.324305 5.119999 4.785254 26 C 9.082692 9.060440 2.503790 10.443885 10.427435 27 C 8.062453 7.476696 2.472042 9.353539 8.844236 28 C 10.269844 10.044234 3.769026 11.621623 11.421968 29 C 9.376134 8.636396 3.748345 10.648631 9.991175 30 C 10.406910 9.859906 4.259135 11.720184 11.229661 31 C 11.747971 11.072216 5.686526 13.045313 12.430076 32 H 2.760758 3.816057 4.307098 3.974604 4.780517 33 H 4.116627 4.454892 3.600502 5.440114 5.705876 34 H 2.947702 4.203566 4.620017 4.235610 5.206026 35 H 4.577514 3.790574 4.033219 5.596518 4.954520 36 H 3.410551 2.925402 5.315525 4.185833 3.783052 37 H 4.577633 4.560712 4.306405 5.530247 5.511776 38 H 3.955557 2.861757 4.878232 5.004393 4.169972 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858597 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337450 4.694711 7.037939 4.003424 5.209344 43 H 7.533541 8.247662 2.209210 8.877618 9.507127 44 H 5.391189 4.668306 8.064584 5.860728 5.183911 45 H 9.207920 9.454698 2.733981 10.574558 10.798416 46 H 7.297940 6.518273 2.654316 8.542100 7.872337 47 H 11.200141 11.071676 4.642962 12.561960 12.449129 48 H 9.711867 8.716091 4.613208 10.926817 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855586 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213785 8.082027 0.000000 26 C 8.894187 3.025431 11.029766 1.398348 9.194411 27 C 8.061364 3.762845 9.671656 1.398261 7.945395 28 C 9.963839 4.404580 12.121821 2.416876 10.058861 29 C 9.225623 4.943089 10.895422 2.416971 8.927113 30 C 10.118836 5.206624 12.066171 2.792830 9.941464 31 C 11.367685 6.610791 13.329292 4.220241 11.045815 32 H 4.770651 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771056 6.090845 4.616655 3.878310 34 H 2.644686 4.384663 5.191427 5.897559 4.125513 35 H 6.310057 4.835077 5.723779 4.810858 6.487526 36 H 5.977606 5.788435 4.313062 6.336923 6.423140 37 H 6.866264 4.695711 5.916849 5.335819 7.509462 38 H 3.744256 5.583450 5.056320 5.568235 3.225022 39 H 4.677001 7.180477 3.364923 7.309979 4.235175 40 H 4.579954 8.490246 2.155678 9.945892 5.813365 41 H 5.646056 9.351301 2.135780 9.736807 5.299498 42 H 1.077184 6.804321 4.890053 8.198355 3.140979 43 H 7.494803 1.076210 9.760313 2.939980 8.429550 44 H 3.124942 8.495842 5.741663 8.693362 1.076915 45 H 9.011440 2.729675 11.279774 2.155525 9.531960 46 H 7.459958 4.019057 8.763184 2.137852 7.239109 47 H 10.810592 5.065862 13.112109 3.397103 10.963980 48 H 9.577664 5.880653 11.040691 3.397268 9.060514 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683070 4.930873 6.780155 6.161332 6.991129 34 H 6.904078 6.389547 8.132997 7.699915 8.489164 35 H 6.154077 4.566834 7.078239 5.745381 6.907978 36 H 7.641035 6.261798 8.679117 7.487922 8.616826 37 H 6.509852 5.479111 7.585263 6.717472 7.680342 38 H 6.877180 5.237935 7.731413 6.311426 7.489402 39 H 8.691691 6.901289 9.567387 7.968605 9.250520 40 H 11.114511 10.187392 12.340978 11.509904 12.527423 41 H 11.112877 9.373157 12.032934 10.440334 11.731624 42 H 9.171247 8.561851 10.321343 9.782383 10.604370 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808525 8.415194 10.570417 9.286805 10.335014 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306442 3.327107 0.000000 34 H 9.856712 2.570080 1.773806 0.000000 35 H 8.143551 3.051623 4.220274 4.676701 0.000000 36 H 9.884978 2.508026 4.710712 4.521307 1.771463 37 H 8.978642 2.481899 4.887176 4.824643 1.768657 38 H 8.657715 4.021543 2.529934 3.476782 3.440754 39 H 10.394502 4.259551 4.486746 4.652161 3.443397 40 H 13.879126 4.514131 6.118354 4.702422 6.482699 41 H 12.867565 5.747769 6.554957 6.208619 5.499036 42 H 11.900135 4.686920 3.637229 2.543452 6.701522 43 H 6.622183 5.159572 4.588951 5.145652 5.893028 44 H 11.350369 6.844943 4.764526 5.173377 7.097589 45 H 4.571778 6.839151 5.867959 6.892910 6.635792 46 H 4.588670 5.532921 4.465491 5.913629 3.687749 47 H 2.665194 8.940582 7.656427 8.957682 8.102587 48 H 2.666931 8.006105 6.664070 8.250534 5.947607 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028822 4.587626 2.402014 0.000000 40 H 5.014945 6.205159 5.974235 4.938198 0.000000 41 H 4.424299 6.190694 4.727871 2.497203 4.284116 42 H 6.213489 6.991139 4.555044 5.339309 4.215643 43 H 6.831303 5.669614 6.558437 8.232408 9.326661 44 H 7.099125 8.263965 3.743662 4.595570 6.582409 45 H 7.974356 6.750600 7.385380 9.197508 11.157812 46 H 5.407366 4.835809 4.356469 5.888422 9.426306 47 H 9.672792 8.510452 8.749147 10.620532 13.244717 48 H 7.710248 7.102927 6.418337 7.943962 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389994 7.450787 0.000000 44 H 5.499784 4.153195 9.282427 0.000000 45 H 11.556342 9.167807 2.261193 10.223997 0.000000 46 H 8.355395 8.021580 4.768575 7.681519 4.279781 47 H 13.081434 11.122969 4.704105 11.483386 2.451529 48 H 10.377537 10.221874 6.322818 9.308962 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683977924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285648622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2381 894. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000253 -0.000003156 -0.000002127 2 9 0.000000114 -0.000003830 -0.000001335 3 9 0.000000437 -0.000000415 -0.000001636 4 8 -0.000000139 0.000001634 0.000000566 5 7 -0.000000462 -0.000002031 0.000002607 6 7 0.000000398 0.000000290 -0.000001181 7 7 -0.000001082 -0.000000272 0.000003931 8 7 -0.000001324 -0.000002296 0.000004732 9 7 -0.000000161 0.000005676 0.000001798 10 6 0.000000002 -0.000000361 -0.000000127 11 6 0.000000571 -0.000000708 -0.000002132 12 6 -0.000000384 -0.000001988 0.000001226 13 6 0.000000201 -0.000000316 -0.000000667 14 6 0.000000920 0.000000991 -0.000003476 15 6 0.000000366 -0.000001365 -0.000001700 16 6 0.000000154 -0.000002117 -0.000001133 17 6 0.000000121 0.000001308 -0.000000458 18 6 0.000000247 -0.000000409 -0.000000962 19 6 0.000000317 -0.000002147 -0.000001483 20 6 0.000000231 0.000001327 -0.000000735 21 6 -0.000001132 -0.000003234 0.000003502 22 6 0.000000372 -0.000002760 -0.000001559 23 6 0.000000312 -0.000000378 -0.000001481 24 6 0.000000102 0.000000752 -0.000000361 25 6 -0.000001406 -0.000000788 0.000005124 26 6 0.000000050 0.000000053 -0.000000360 27 6 0.000000089 0.000002723 0.000000141 28 6 -0.000000003 0.000001318 0.000000333 29 6 -0.000000067 0.000003954 0.000000691 30 6 -0.000000054 0.000003286 0.000000732 31 6 -0.000000180 0.000004587 0.000001548 32 1 0.000000620 -0.000002019 -0.000002809 33 1 -0.000000580 -0.000001679 0.000001673 34 1 -0.000000248 -0.000003500 0.000000597 35 1 0.000000839 0.000002357 -0.000002810 36 1 0.000001017 0.000001343 -0.000003696 37 1 0.000001278 0.000000763 -0.000004824 38 1 -0.000000397 0.000001437 0.000001890 39 1 0.000000119 0.000002645 0.000000026 40 1 0.000000322 -0.000003503 -0.000001965 41 1 0.000000290 0.000002659 -0.000000565 42 1 -0.000000960 -0.000004719 0.000002857 43 1 0.000000193 -0.000003514 -0.000001332 44 1 -0.000001559 0.000000314 0.000006208 45 1 0.000000118 -0.000001435 -0.000000738 46 1 0.000000158 0.000003212 0.000000046 47 1 -0.000000046 0.000000820 0.000000327 48 1 -0.000000028 0.000005489 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001975 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 0.000000062 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= 6.14D-11 DEPred=-1.95D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.51215405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 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D103 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000044 0.000004 NO Predicted change in Energy=-2.188272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591626 2.605003 2 9 0 -3.552940 -0.920441 1.743602 3 9 0 -6.929931 -0.948416 -1.487213 4 8 0 -0.781898 0.294392 -1.226503 5 7 0 -2.161038 1.985835 0.795413 6 7 0 1.557120 -1.052902 0.243443 7 7 0 -1.950182 2.721874 -0.316308 8 7 0 -3.767391 3.465824 0.787321 9 7 0 8.635600 0.817441 -1.739836 10 6 0 -1.499673 -0.194230 -0.122514 11 6 0 -0.867842 -1.558430 0.270552 12 6 0 -1.360708 0.809224 1.041884 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773114 -2.485102 -0.938205 15 6 0 0.485776 -1.379701 0.890913 16 6 0 -3.928624 -0.755490 0.453841 17 6 0 -3.409845 -0.237400 -1.795165 18 6 0 2.648438 -0.944558 1.073027 19 6 0 -5.262027 -0.945812 0.152893 20 6 0 -4.739066 -0.419195 -2.150570 21 6 0 -3.254267 2.433126 1.428319 22 6 0 2.387831 -1.199262 2.391997 23 6 0 -5.642922 -0.770314 -1.165487 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938412 3.596709 -0.272064 26 6 0 5.117093 -0.566049 1.250326 27 6 0 4.007917 -0.215438 -0.858602 28 6 0 6.324076 -0.208094 0.682060 29 6 0 5.210716 0.143326 -1.437217 30 6 0 6.377859 0.149774 -0.668835 31 6 0 7.623587 0.518351 -1.260290 32 1 0 -1.528127 -1.995597 1.020880 33 1 0 -0.314374 1.100773 1.115747 34 1 0 -1.681930 0.381185 1.986591 35 1 0 -0.089571 -2.061826 -1.669580 36 1 0 -1.750887 -2.614211 -1.399428 37 1 0 -0.400412 -3.461581 -0.634103 38 1 0 -1.004130 1.236102 -1.314576 39 1 0 -2.679880 0.031738 -2.543819 40 1 0 -5.973355 -1.216744 0.917411 41 1 0 -5.075845 -0.292645 -3.168439 42 1 0 -3.625273 1.984730 2.334753 43 1 0 3.061751 -1.176716 3.230777 44 1 0 -3.056489 4.353958 -1.028620 45 1 0 5.093243 -0.849817 2.293108 46 1 0 3.098776 -0.222753 -1.441249 47 1 0 7.227967 -0.206506 1.273744 48 1 0 5.254323 0.419986 -2.480713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945824 3.359002 6.046698 2.975088 0.000000 6 N 2.557870 5.327357 8.662340 3.073589 4.833559 7 N 5.861037 4.480906 6.296026 2.843591 1.349866 8 N 7.011085 4.494417 5.887332 4.798608 2.184217 9 N 9.332586 12.795119 15.667413 9.445971 11.151683 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549698 2.879241 6.364108 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167456 6.369397 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982119 4.282706 16 C 5.203662 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914635 4.311617 5.638735 19 C 6.511294 2.334947 2.339200 4.848958 4.315498 20 C 7.345605 4.101551 2.349470 4.125807 4.594477 21 C 5.787855 3.381570 5.783222 4.211279 1.340071 22 C 1.711849 5.982551 10.096132 5.037035 5.778073 23 C 7.454656 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057439 5.101443 6.625306 25 C 6.977961 4.984496 6.169844 4.057931 2.082963 26 C 4.699758 8.691281 12.360061 6.455473 7.725946 27 C 4.959936 8.027144 10.980388 4.830901 6.755544 28 C 6.070184 9.959405 13.450745 7.374956 8.764892 29 C 6.275319 9.383543 12.189738 5.998220 7.919737 30 C 6.752022 10.275503 13.378080 7.182898 8.855953 31 C 8.175697 11.662257 14.629005 8.408535 10.105360 32 H 2.792024 2.403779 6.047033 3.294182 4.037724 33 H 3.250931 3.868826 7.398660 2.520905 2.072707 34 H 3.180732 2.292150 6.432470 3.337899 2.055079 35 H 4.378748 4.994747 6.932782 2.495476 5.172111 36 H 4.823059 3.999361 5.441055 3.070638 5.113314 37 H 3.908735 4.695669 7.048292 3.821493 5.900650 38 H 5.136585 4.527644 6.317993 0.971577 2.520434 39 H 6.388162 4.477819 4.487767 2.325219 3.903609 40 H 6.927738 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422148 42 H 5.645999 2.965588 5.842220 4.860511 2.124513 43 H 2.444682 6.784652 11.051935 6.066724 6.573450 44 H 7.932861 5.979211 6.582479 4.657575 3.120407 45 H 4.431690 8.663914 12.603858 6.943641 7.931494 46 H 4.881838 7.407791 10.055032 3.920865 6.127492 47 H 6.771005 10.814731 14.443662 8.405954 9.653422 48 H 7.094599 9.859486 12.301041 6.166424 8.256662 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585279 10.849520 12.931923 0.000000 10 C 3.196127 2.957056 4.400720 10.313243 0.000000 11 C 2.477244 4.453860 5.823879 10.000092 1.553948 12 C 3.552287 2.418760 3.593668 10.376137 1.543390 13 C 4.629815 3.287473 4.147086 11.734616 1.526369 14 C 2.979510 5.374463 6.881617 10.003665 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497828 4.074239 4.237534 12.850917 2.558711 17 C 5.430627 3.615928 4.528901 12.091671 2.539366 18 C 1.375108 6.043202 7.790761 6.845652 4.381682 19 C 6.820589 4.963908 4.700954 14.136319 3.846561 20 C 6.765711 4.583525 4.966763 13.437993 3.828483 21 C 6.058529 2.197211 1.319333 12.410342 3.519472 22 C 2.308199 6.444268 7.888268 7.757175 4.737673 23 C 7.342040 5.152941 5.027518 14.378005 4.311169 24 C 2.445796 6.799581 8.708860 5.379373 5.489845 25 C 6.488023 1.320565 1.351530 11.993184 4.057531 26 C 3.731520 7.950544 9.767518 4.820271 6.767904 27 C 2.814650 6.664895 8.758776 4.822745 5.556601 28 C 4.861065 8.834297 10.739947 3.501492 7.865023 29 C 4.195753 7.693102 9.828223 3.503689 6.846292 30 C 5.051554 8.723316 10.772310 2.586546 7.903943 31 C 6.444538 9.869330 11.942976 1.159134 9.221506 32 H 3.318408 4.921457 5.907281 10.901196 2.133795 33 H 2.983575 2.711941 4.198173 9.398759 2.148315 34 H 3.947989 3.294561 3.911827 10.978525 2.193775 35 H 2.718305 5.308202 7.079381 9.188239 2.805301 36 H 4.009941 5.448548 6.768677 10.944004 2.747713 37 H 3.225485 6.382625 7.832365 10.058936 3.485065 38 H 3.771866 2.024616 4.126165 9.658184 1.926765 39 H 5.186275 3.568066 4.906335 11.371183 2.703085 40 H 7.562350 5.763740 5.177803 14.987343 4.705402 41 H 7.497677 5.195358 5.611254 13.830290 4.698547 42 H 6.360659 3.221403 2.146714 12.972812 3.912059 43 H 3.347149 7.273259 8.611668 7.729906 5.745992 44 H 7.220642 2.096426 2.142850 12.235920 4.891904 45 H 4.092252 8.317203 9.970104 5.620737 7.052060 46 H 2.429823 5.952168 8.106563 5.641594 4.783891 47 H 5.825496 9.764327 11.602607 3.480168 8.838630 48 H 4.822835 7.866908 10.067199 3.484236 7.180169 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525093 0.000000 14 C 1.526037 3.888265 3.061557 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858315 4.479687 17 C 3.531867 3.652838 1.392085 3.569159 4.867826 18 C 3.658556 4.376068 5.854063 4.257387 2.213509 19 C 4.438244 4.369295 2.442852 4.869317 5.811211 20 C 4.705960 4.807710 2.431212 4.633203 6.121450 21 C 4.792491 2.524273 3.430222 5.995459 5.367902 22 C 3.902427 4.461879 6.132113 4.768144 2.429738 23 C 5.048239 5.069988 2.784825 5.167900 6.493155 24 C 4.915216 5.508035 6.981459 5.285546 3.572003 25 C 5.581859 3.462035 4.001972 6.490046 6.151604 26 C 6.145260 6.625460 8.270999 6.570157 4.715962 27 C 5.181857 5.786529 6.988432 5.293011 4.101437 28 C 7.329150 7.760176 9.367132 7.627590 5.958358 29 C 6.539214 7.054997 8.251926 6.554683 5.483143 30 C 7.503372 7.952789 9.363884 7.625716 6.284007 31 C 8.874732 9.279125 10.659606 8.923511 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893530 4.194757 3.000030 35 H 2.150169 4.148585 3.528806 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998959 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731813 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157659 5.039499 3.415598 5.665206 6.461241 41 H 5.579978 5.722165 3.413909 5.319240 6.970771 42 H 4.941492 2.860346 3.750662 6.231089 5.504979 43 H 4.934606 5.319150 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785240 7.210737 7.007645 45 H 6.334619 6.780225 8.538498 6.894177 4.845170 46 H 4.521986 5.207487 6.144310 4.512517 3.688533 47 H 8.268991 8.651636 10.348437 8.608252 6.854202 48 H 6.997464 7.504588 8.500735 6.866503 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188885 6.810060 4.132194 4.811321 22 C 6.622007 7.215993 1.368383 7.974845 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707100 1.466545 9.218333 9.076056 25 C 4.522067 4.152406 7.324293 5.119987 4.785251 26 C 9.082690 9.060446 2.503789 10.443883 10.427440 27 C 8.062434 7.476685 2.472041 9.353525 8.844230 28 C 10.269839 10.044239 3.769025 11.621619 11.421973 29 C 9.376114 8.636386 3.748345 10.648616 9.991169 30 C 10.406896 9.859902 4.259134 11.720174 11.229661 31 C 11.747956 11.072212 5.686526 13.045302 12.430075 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116629 4.454891 3.600480 5.440116 5.705876 34 H 2.947709 4.203572 4.619988 4.235619 5.206034 35 H 4.577527 3.790583 4.033222 5.596534 4.954532 36 H 3.410570 2.925403 5.315528 4.185853 3.783057 37 H 4.577645 4.560713 4.306412 5.530259 5.511778 38 H 3.955553 2.861754 4.878236 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337463 4.694730 7.037907 4.003443 5.209368 43 H 7.533535 8.247664 2.209210 8.877611 9.507127 44 H 5.391175 4.668300 8.064576 5.860710 5.183901 45 H 9.207924 9.454709 2.733979 10.574561 10.798425 46 H 7.297912 6.518253 2.654315 8.542080 7.872324 47 H 11.200140 11.071684 4.642961 12.561959 12.449137 48 H 9.711841 8.716074 4.613208 10.926797 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763982 8.793900 0.000000 24 C 7.855547 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213776 8.082001 0.000000 26 C 8.894178 3.025432 11.029768 1.398347 9.194421 27 C 8.061279 3.762842 9.671647 1.398261 7.945312 28 C 9.963815 4.404580 12.121822 2.416876 10.058856 29 C 9.225531 4.943087 10.895413 2.416971 8.927023 30 C 10.118775 5.206622 12.066167 2.792830 9.941413 31 C 11.367616 6.610789 13.329287 4.220241 11.045755 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771059 6.090847 4.616617 3.878311 34 H 2.644687 4.384647 5.191436 5.897520 4.125514 35 H 6.310061 4.835075 5.723794 4.810864 6.487524 36 H 5.977618 5.788434 4.313076 6.336929 6.423138 37 H 6.866269 4.695707 5.916857 5.335834 7.509460 38 H 3.744256 5.583465 5.056315 5.568230 3.225018 39 H 4.677015 7.180483 3.364922 7.309981 4.235178 40 H 4.579958 8.490238 2.155678 9.945884 5.813352 41 H 5.646074 9.351303 2.135780 9.736810 5.299498 42 H 1.077184 6.804301 4.890077 8.198310 3.140979 43 H 7.494791 1.076210 9.760309 2.939979 8.429558 44 H 3.124942 8.495852 5.741648 8.693340 1.076915 45 H 9.011464 2.729678 11.279779 2.155525 9.532008 46 H 7.459844 4.019053 8.763170 2.137852 7.238986 47 H 10.810586 5.065863 13.112112 3.397103 10.963997 48 H 9.577545 5.880650 11.040678 3.397268 9.060387 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801117 6.111399 8.060215 7.485268 8.364350 33 H 5.683066 4.930787 6.780136 6.161246 6.991074 34 H 6.904061 6.389479 8.132970 7.699845 8.489113 35 H 6.154068 4.566864 7.078235 5.745410 6.907990 36 H 7.641028 6.261823 8.679114 7.487947 8.616837 37 H 6.509841 5.479161 7.585262 6.717522 7.680368 38 H 6.877197 5.237891 7.731421 6.311380 7.489383 39 H 8.691701 6.901281 9.567395 7.968596 9.250520 40 H 11.114507 10.187376 12.340972 11.509888 12.527411 41 H 11.112885 9.373155 12.032942 10.440333 11.731628 42 H 9.171228 8.561767 10.321310 9.782292 10.604304 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415113 10.570419 9.286714 10.334967 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306382 3.327116 0.000000 34 H 9.856657 2.570087 1.773806 0.000000 35 H 8.143565 3.051623 4.220262 4.676698 0.000000 36 H 9.884992 2.508027 4.710709 4.521315 1.771463 37 H 8.978671 2.481899 4.887172 4.824644 1.768657 38 H 8.657691 4.021543 2.529930 3.476781 3.440753 39 H 10.394502 4.259542 4.486745 4.652165 3.443400 40 H 13.879113 4.514131 6.118357 4.702431 6.482715 41 H 12.867569 5.747760 6.554957 6.208626 5.499046 42 H 11.900061 4.686928 3.637226 2.543453 6.701529 43 H 6.622180 5.159573 4.588957 5.145636 5.893026 44 H 11.350312 6.844939 4.764528 5.173378 7.097586 45 H 4.571779 6.839145 5.867989 6.892915 6.635768 46 H 4.588670 5.532927 4.465371 5.913542 3.687803 47 H 2.665194 8.940579 7.656425 8.957667 8.102576 48 H 2.666931 8.006111 6.663961 8.250450 5.947650 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028813 4.587621 2.402013 0.000000 40 H 5.014968 6.205175 5.974229 4.938198 0.000000 41 H 4.424298 6.190694 4.727868 2.497203 4.284116 42 H 6.213509 6.991148 4.555045 5.339327 4.215659 43 H 6.831301 5.669610 6.558454 8.232414 9.326651 44 H 7.099118 8.263961 3.743658 4.595569 6.582390 45 H 7.974335 6.750564 7.385418 9.197523 11.157812 46 H 5.407407 4.835888 4.356391 5.888403 9.426286 47 H 9.672782 8.510438 8.749168 10.620545 13.244714 48 H 7.710285 7.102997 6.418268 7.943947 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129903 0.000000 43 H 10.389996 7.450765 0.000000 44 H 5.499776 4.153195 9.282439 0.000000 45 H 11.556352 9.167819 2.261204 10.224054 0.000000 46 H 8.355388 8.021472 4.768568 7.681395 4.279781 47 H 13.081444 11.122952 4.704108 11.483412 2.451530 48 H 10.377533 10.221760 6.322811 9.308830 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695566339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297236939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000511 -0.000003830 -0.000002022 2 9 0.000000264 -0.000003752 -0.000001475 3 9 0.000000369 -0.000000418 -0.000001681 4 8 0.000000018 0.000001299 0.000000465 5 7 -0.000001200 -0.000001843 0.000003101 6 7 0.000000264 0.000000121 -0.000001323 7 7 -0.000000963 -0.000000283 0.000003891 8 7 -0.000001442 -0.000002770 0.000004942 9 7 -0.000000289 0.000005623 0.000001993 10 6 0.000000068 -0.000000397 -0.000000308 11 6 0.000000451 -0.000000713 -0.000002127 12 6 -0.000000449 -0.000001982 0.000001216 13 6 0.000000068 -0.000000481 -0.000000543 14 6 0.000000947 0.000001131 -0.000003408 15 6 0.000000439 -0.000000767 -0.000001862 16 6 0.000000263 -0.000002056 -0.000001226 17 6 0.000000225 0.000001319 -0.000000351 18 6 0.000000228 -0.000000754 -0.000001091 19 6 0.000000285 -0.000002150 -0.000001609 20 6 0.000000278 0.000001342 -0.000000784 21 6 -0.000000880 -0.000003208 0.000003350 22 6 0.000000094 -0.000002270 -0.000001220 23 6 0.000000324 -0.000000435 -0.000001131 24 6 0.000000178 0.000000726 -0.000000460 25 6 -0.000001236 -0.000000541 0.000005122 26 6 0.000000129 0.000000128 -0.000000273 27 6 0.000000104 0.000002661 0.000000081 28 6 -0.000000014 0.000001369 0.000000191 29 6 0.000000091 0.000003972 0.000000733 30 6 -0.000000038 0.000003300 0.000000851 31 6 -0.000000140 0.000004588 0.000001250 32 1 0.000000624 -0.000002028 -0.000002783 33 1 -0.000000447 -0.000001749 0.000001743 34 1 -0.000000383 -0.000003407 0.000000583 35 1 0.000000812 0.000002346 -0.000002784 36 1 0.000001004 0.000001372 -0.000003693 37 1 0.000001262 0.000000754 -0.000004812 38 1 -0.000000418 0.000001590 0.000001809 39 1 0.000000116 0.000002661 0.000000020 40 1 0.000000373 -0.000003499 -0.000001994 41 1 0.000000260 0.000002675 -0.000000637 42 1 -0.000000884 -0.000004618 0.000002645 43 1 0.000000162 -0.000003472 -0.000001317 44 1 -0.000001578 0.000000381 0.000006142 45 1 0.000000121 -0.000001389 -0.000000705 46 1 0.000000113 0.000003173 0.000000037 47 1 -0.000000054 0.000000835 0.000000345 48 1 -0.000000034 0.000005446 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006142 RMS 0.000001975 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 0.000000070 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= -8.23D-11 DEPred=-2.19D-11 R= 3.76D+00 Trust test= 3.76D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.86787589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.733188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591604 2.605003 2 9 0 -3.552946 -0.920473 1.743588 3 9 0 -6.929918 -0.948430 -1.487248 4 8 0 -0.781895 0.294425 -1.226480 5 7 0 -2.161067 1.985834 0.795444 6 7 0 1.557127 -1.052893 0.243441 7 7 0 -1.950198 2.721895 -0.316260 8 7 0 -3.767435 3.465807 0.787347 9 7 0 8.635623 0.817369 -1.739862 10 6 0 -1.499676 -0.194215 -0.122503 11 6 0 -0.867837 -1.558415 0.270553 12 6 0 -1.360732 0.809226 1.041909 13 6 0 -2.968093 -0.399477 -0.485020 14 6 0 -0.773106 -2.485076 -0.938211 15 6 0 0.485782 -1.379683 0.890912 16 6 0 -3.928624 -0.755506 0.453827 17 6 0 -3.409836 -0.237377 -1.795167 18 6 0 2.648445 -0.944544 1.073023 19 6 0 -5.262024 -0.945836 0.152868 20 6 0 -4.739053 -0.419179 -2.150583 21 6 0 -3.254313 2.433103 1.428337 22 6 0 2.387836 -1.199235 2.391996 23 6 0 -5.642912 -0.770321 -1.165511 24 6 0 3.942554 -0.573192 0.491529 25 6 0 -2.938437 3.596720 -0.272019 26 6 0 5.117092 -0.565984 1.250334 27 6 0 4.007940 -0.215517 -0.858629 28 6 0 6.324078 -0.208048 0.682062 29 6 0 5.210742 0.143228 -1.437251 30 6 0 6.377875 0.149738 -0.668853 31 6 0 7.623606 0.518295 -1.260314 32 1 0 -1.528117 -1.995591 1.020878 33 1 0 -0.314401 1.100781 1.115790 34 1 0 -1.681964 0.381173 1.986607 35 1 0 -0.089568 -2.061791 -1.669585 36 1 0 -1.750879 -2.614188 -1.399433 37 1 0 -0.400397 -3.461555 -0.634118 38 1 0 -1.004130 1.236135 -1.314544 39 1 0 -2.679869 0.031780 -2.543813 40 1 0 -5.973354 -1.216787 0.917378 41 1 0 -5.075828 -0.292615 -3.168451 42 1 0 -3.625332 1.984689 2.334756 43 1 0 3.061756 -1.176687 3.230775 44 1 0 -3.056507 4.353982 -1.028564 45 1 0 5.093232 -0.849684 2.293134 46 1 0 3.098807 -0.222878 -1.441289 47 1 0 7.227960 -0.206410 1.273759 48 1 0 5.254359 0.419826 -2.480763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.532001 4.239812 6.277808 0.000000 5 N 4.945818 3.359007 6.046695 2.975090 0.000000 6 N 2.557870 5.327366 8.662339 3.073590 4.833585 7 N 5.861022 4.480918 6.296039 2.843597 1.349866 8 N 7.011083 4.494425 5.887323 4.798606 2.184216 9 N 9.332587 12.795145 15.667416 9.445987 11.151754 10 C 3.792992 2.868042 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341196 2.383591 3.809155 12 C 3.549691 2.879239 6.364104 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953194 4.167439 6.369384 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982111 4.282713 16 C 5.203668 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740857 3.635018 18 C 2.534962 6.237587 9.914638 4.311611 5.638757 19 C 6.511302 2.334948 2.339200 4.848959 4.315498 20 C 7.345609 4.101550 2.349470 4.125809 4.594472 21 C 5.787856 3.381573 5.783206 4.211277 1.340071 22 C 1.711849 5.982561 10.096136 5.037021 5.778077 23 C 7.454663 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607285 11.057441 5.101444 6.625343 25 C 6.977951 4.984509 6.169854 4.057933 2.082963 26 C 4.699758 8.691290 12.360059 6.455459 7.725950 27 C 4.959938 8.027173 10.980394 4.830929 6.755632 28 C 6.070184 9.959418 13.450743 7.374949 8.764912 29 C 6.275321 9.383573 12.189744 5.998248 7.919830 30 C 6.752024 10.275526 13.378082 7.182909 8.856012 31 C 8.175698 11.662281 14.629006 8.408549 10.105426 32 H 2.792025 2.403772 6.047040 3.294182 4.037721 33 H 3.250911 3.868821 7.398658 2.520911 2.072708 34 H 3.180738 2.292142 6.432459 3.337900 2.055078 35 H 4.378752 4.994732 6.932763 2.495478 5.172113 36 H 4.823062 3.999338 5.441039 3.070646 5.113310 37 H 3.908744 4.695653 7.048282 3.821494 5.900650 38 H 5.136568 4.527648 6.317999 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903604 40 H 6.927747 2.574645 2.601779 5.816454 4.980480 41 H 8.293887 5.180879 2.587313 4.749077 5.422142 42 H 5.646009 2.965583 5.842190 4.860507 2.124512 43 H 2.444681 6.784664 11.051941 6.066708 6.573452 44 H 7.932848 5.979226 6.582498 4.657578 3.120407 45 H 4.431690 8.663914 12.603855 6.943614 7.931462 46 H 4.881842 7.407827 10.055042 3.920918 6.127615 47 H 6.771004 10.814738 14.443658 8.405939 9.653422 48 H 7.094602 9.859522 12.301049 6.166467 8.256783 6 7 8 9 10 6 N 0.000000 7 N 5.183012 0.000000 8 N 7.004673 2.252489 0.000000 9 N 7.585280 10.849584 12.932009 0.000000 10 C 3.196136 2.957061 4.400719 10.313265 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553948 12 C 3.552314 2.418760 3.593668 10.376195 1.543390 13 C 4.629819 3.287484 4.147082 11.734631 1.526369 14 C 2.979503 5.374469 6.881611 10.003648 2.537977 15 C 1.293751 4.920793 6.448205 8.841262 2.524754 16 C 5.497833 4.074252 4.237535 12.850934 2.558710 17 C 5.430627 3.615937 4.528888 12.091677 2.539367 18 C 1.375108 6.043211 7.790785 6.845653 4.381687 19 C 6.820592 4.963922 4.700953 14.136333 3.846560 20 C 6.765710 4.583535 4.966748 13.437995 3.828483 21 C 6.058556 2.197211 1.319333 12.410426 3.519469 22 C 2.308199 6.444257 7.888275 7.757176 4.737670 23 C 7.342040 5.152954 5.027509 14.378011 4.311168 24 C 2.445797 6.799606 8.708901 5.379374 5.489856 25 C 6.488042 1.320565 1.351530 11.993257 4.057534 26 C 3.731523 7.950531 9.767523 4.820270 6.767902 27 C 2.814647 6.664980 8.758872 4.822746 5.556633 28 C 4.861067 8.834300 10.739969 3.501491 7.865027 29 C 4.195752 7.693192 9.828328 3.503691 6.846323 30 C 5.051555 8.723365 10.772379 2.586546 7.903961 31 C 6.444538 9.869387 11.943054 1.159134 9.221526 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983609 2.711938 4.198174 9.398830 2.148316 34 H 3.948023 3.294560 3.911826 10.978590 2.193774 35 H 2.718299 5.308209 7.079376 9.188224 2.805299 36 H 4.009935 5.448557 6.768666 10.943989 2.747712 37 H 3.225471 6.382631 7.832360 10.058902 3.485065 38 H 3.771869 2.024623 4.126165 9.658214 1.926766 39 H 5.186273 3.568071 4.906320 11.371185 2.703086 40 H 7.562354 5.763754 5.177806 14.987359 4.705401 41 H 7.497674 5.195366 5.611236 13.830287 4.698548 42 H 6.360690 3.221403 2.146713 12.972901 3.912053 43 H 3.347149 7.273245 8.611675 7.729909 5.745989 44 H 7.220658 2.096426 2.142850 12.235991 4.891908 45 H 4.092258 8.317152 9.970069 5.620735 7.052047 46 H 2.429818 5.952296 8.106695 5.641595 4.783938 47 H 5.825499 9.764308 11.602607 3.480165 8.838627 48 H 4.822832 7.867035 10.067339 3.484239 7.180210 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061548 0.000000 15 C 1.499691 2.867705 3.844898 2.480400 0.000000 16 C 3.169648 3.064033 1.389536 3.858300 4.479689 17 C 3.531870 3.652836 1.392085 3.569156 4.867825 18 C 3.658556 4.376092 5.854067 4.257383 2.213509 19 C 4.438241 4.369292 2.442852 4.869302 5.811213 20 C 4.705962 4.807706 2.431211 4.633197 6.121451 21 C 4.792489 2.524273 3.430214 5.995451 5.367911 22 C 3.902427 4.461884 6.132113 4.768146 2.429738 23 C 5.048239 5.069984 2.784825 5.167888 6.493157 24 C 4.915216 5.508070 6.981466 5.285537 3.572003 25 C 5.581862 3.462035 4.001980 6.490048 6.151607 26 C 6.145263 6.625469 8.270997 6.570165 4.715964 27 C 5.181855 5.786604 6.988452 5.292979 4.101436 28 C 7.329152 7.760196 9.367133 7.627592 5.958360 29 C 6.539213 7.055073 8.251947 6.554652 5.483142 30 C 7.503373 7.952840 9.363896 7.625701 6.284008 31 C 8.874732 9.279180 10.659619 8.923494 7.692764 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157849 2.616021 34 H 2.714709 1.085759 2.893524 4.194755 3.000047 35 H 2.150169 4.148589 3.528794 1.086877 2.711539 36 H 2.164087 4.222810 2.687509 1.088777 3.431083 37 H 2.158443 4.687311 3.998952 1.088529 2.728594 38 H 3.215683 2.421216 2.687097 3.747321 3.731806 39 H 3.705784 3.898967 2.123131 3.542353 4.879642 40 H 5.157655 5.039496 3.415598 5.665188 6.461244 41 H 5.579981 5.722161 3.413909 5.319237 6.970771 42 H 4.941487 2.860346 3.750645 6.231076 5.504992 43 H 4.934606 5.319153 7.125326 5.813648 3.485945 44 H 6.436957 4.441599 4.785251 7.210742 7.007646 45 H 6.334625 6.780206 8.538488 6.894202 4.845175 46 H 4.521982 5.207591 6.144340 4.512465 3.688531 47 H 8.268994 8.651641 10.348434 8.608263 6.854204 48 H 6.997460 7.504684 8.500763 6.866458 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740132 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188870 6.810089 4.132185 4.811302 22 C 6.622013 7.215990 1.368383 7.974852 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707100 1.466546 9.218341 9.076055 25 C 4.522079 4.152409 7.324307 5.120000 4.785255 26 C 9.082693 9.060439 2.503790 10.443886 10.427434 27 C 8.062455 7.476696 2.472042 9.353540 8.844236 28 C 10.269845 10.044233 3.769026 11.621624 11.421967 29 C 9.376136 8.636396 3.748345 10.648632 9.991175 30 C 10.406911 9.859905 4.259135 11.720185 11.229660 31 C 11.747973 11.072215 5.686526 13.045314 12.430075 32 H 2.760758 3.816058 4.307098 3.974605 4.780518 33 H 4.116626 4.454892 3.600506 5.440114 5.705876 34 H 2.947700 4.203566 4.620022 4.235609 5.206025 35 H 4.577511 3.790573 4.033219 5.596516 4.954518 36 H 3.410549 2.925402 5.315525 4.185830 3.783051 37 H 4.577632 4.560712 4.306404 5.530245 5.511775 38 H 3.955558 2.861758 4.878231 5.004394 4.169973 39 H 3.341415 1.079707 6.513497 3.859449 2.144349 40 H 2.146760 3.858597 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079580 42 H 3.337446 4.694707 7.037944 4.003419 5.209339 43 H 7.533542 8.247661 2.209210 8.877619 9.507127 44 H 5.391191 4.668307 8.064584 5.860730 5.183912 45 H 9.207920 9.454697 2.733981 10.574559 10.798416 46 H 7.297941 6.518273 2.654316 8.542102 7.872337 47 H 11.200141 11.071675 4.642962 12.561960 12.449128 48 H 9.711869 8.716091 4.613208 10.926818 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779113 0.000000 23 C 4.763967 8.793903 0.000000 24 C 7.855592 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213786 8.082030 0.000000 26 C 8.894191 3.025431 11.029766 1.398348 9.194411 27 C 8.061372 3.762845 9.671656 1.398261 7.945402 28 C 9.963844 4.404580 12.121821 2.416876 10.058863 29 C 9.225632 4.943090 10.895422 2.416971 8.927121 30 C 10.118844 5.206624 12.066171 2.792830 9.941470 31 C 11.367693 6.610791 13.329291 4.220241 11.045821 32 H 4.770650 4.224788 4.817999 5.677295 5.910543 33 H 3.242816 3.771056 6.090845 4.616660 3.878310 34 H 2.644686 4.384667 5.191425 5.897565 4.125513 35 H 6.310056 4.835077 5.723776 4.810857 6.487526 36 H 5.977604 5.788436 4.313060 6.336922 6.423140 37 H 6.866263 4.695711 5.916848 5.335817 7.509462 38 H 3.744256 5.583448 5.056320 5.568235 3.225021 39 H 4.676998 7.180476 3.364923 7.309978 4.235175 40 H 4.579952 8.490248 2.155678 9.945893 5.813367 41 H 5.646053 9.351300 2.135780 9.736806 5.299499 42 H 1.077184 6.804325 4.890048 8.198362 3.140979 43 H 7.494805 1.076210 9.760313 2.939980 8.429550 44 H 3.124942 8.495841 5.741666 8.693364 1.076915 45 H 9.011441 2.729675 11.279774 2.155525 9.531958 46 H 7.459968 4.019057 8.763185 2.137852 7.239118 47 H 10.810596 5.065862 13.112108 3.397103 10.963980 48 H 9.577675 5.880654 11.040691 3.397268 9.060525 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801120 6.111395 8.060216 7.485264 8.364349 33 H 5.683073 4.930882 6.780159 6.161342 6.991136 34 H 6.904083 6.389555 8.133002 7.699923 8.489171 35 H 6.154077 4.566831 7.078239 5.745379 6.907976 36 H 7.641035 6.261796 8.679117 7.487920 8.616825 37 H 6.509852 5.479106 7.585262 6.717467 7.680339 38 H 6.877178 5.237938 7.731412 6.311429 7.489403 39 H 8.691689 6.901289 9.567385 7.968604 9.250519 40 H 11.114513 10.187393 12.340979 11.509906 12.527425 41 H 11.112876 9.373156 12.032933 10.440333 11.731623 42 H 9.171253 8.561861 10.321350 9.782393 10.604379 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808524 8.415201 10.570418 9.286812 10.335018 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306449 3.327106 0.000000 34 H 9.856719 2.570079 1.773806 0.000000 35 H 8.143549 3.051623 4.220276 4.676702 0.000000 36 H 9.884977 2.508026 4.710713 4.521306 1.771463 37 H 8.978638 2.481899 4.887176 4.824643 1.768657 38 H 8.657716 4.021543 2.529935 3.476782 3.440754 39 H 10.394501 4.259552 4.486747 4.652160 3.443395 40 H 13.879127 4.514131 6.118353 4.702420 6.482696 41 H 12.867563 5.747770 6.554958 6.208618 5.499034 42 H 11.900144 4.686918 3.637229 2.543452 6.701520 43 H 6.622184 5.159573 4.588950 5.145655 5.893029 44 H 11.350374 6.844944 4.764526 5.173377 7.097589 45 H 4.571778 6.839152 5.867959 6.892912 6.635794 46 H 4.588670 5.532921 4.465503 5.913638 3.687744 47 H 2.665194 8.940582 7.656429 8.957686 8.102588 48 H 2.666931 8.006105 6.664081 8.250543 5.947603 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028823 4.587626 2.402015 0.000000 40 H 5.014941 6.205158 5.974235 4.938198 0.000000 41 H 4.424298 6.190694 4.727872 2.497203 4.284116 42 H 6.213486 6.991137 4.555043 5.339306 4.215639 43 H 6.831303 5.669615 6.558435 8.232407 9.326663 44 H 7.099126 8.263966 3.743662 4.595570 6.582412 45 H 7.974357 6.750602 7.385377 9.197506 11.157813 46 H 5.407363 4.835802 4.356475 5.888422 9.426308 47 H 9.672792 8.510452 8.749146 10.620530 13.244718 48 H 7.710245 7.102920 6.418342 7.943962 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129873 0.000000 43 H 10.389994 7.450792 0.000000 44 H 5.499785 4.153195 9.282425 0.000000 45 H 11.556341 9.167811 2.261193 10.223994 0.000000 46 H 8.355395 8.021591 4.768575 7.681528 4.279781 47 H 13.081432 11.122975 4.704105 11.483384 2.451529 48 H 10.377536 10.221885 6.322818 9.308972 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682924914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3284595612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1189 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000205 -0.000002978 -0.000002120 2 9 0.000000086 -0.000003850 -0.000001287 3 9 0.000000452 -0.000000413 -0.000001627 4 8 -0.000000159 0.000001640 0.000000600 5 7 -0.000000407 -0.000001998 0.000002584 6 7 0.000000395 0.000000357 -0.000001166 7 7 -0.000001051 -0.000000223 0.000003945 8 7 -0.000001239 -0.000002189 0.000004831 9 7 -0.000000150 0.000005676 0.000001777 10 6 0.000000005 -0.000000349 -0.000000123 11 6 0.000000587 -0.000000699 -0.000002142 12 6 -0.000000336 -0.000002008 0.000001233 13 6 0.000000225 -0.000000299 -0.000000700 14 6 0.000000915 0.000000970 -0.000003498 15 6 0.000000381 -0.000001508 -0.000001695 16 6 0.000000140 -0.000002133 -0.000001149 17 6 0.000000089 0.000001307 -0.000000476 18 6 0.000000232 -0.000000334 -0.000000941 19 6 0.000000303 -0.000002149 -0.000001468 20 6 0.000000233 0.000001327 -0.000000719 21 6 -0.000001224 -0.000003291 0.000003476 22 6 0.000000415 -0.000002895 -0.000001603 23 6 0.000000315 -0.000000366 -0.000001540 24 6 0.000000096 0.000000763 -0.000000334 25 6 -0.000001480 -0.000000902 0.000005034 26 6 0.000000037 0.000000037 -0.000000357 27 6 0.000000085 0.000002733 0.000000139 28 6 -0.000000002 0.000001312 0.000000374 29 6 -0.000000094 0.000003948 0.000000663 30 6 -0.000000061 0.000003283 0.000000710 31 6 -0.000000161 0.000004602 0.000001572 32 1 0.000000622 -0.000002008 -0.000002814 33 1 -0.000000597 -0.000001667 0.000001667 34 1 -0.000000220 -0.000003512 0.000000594 35 1 0.000000840 0.000002355 -0.000002810 36 1 0.000001019 0.000001336 -0.000003700 37 1 0.000001281 0.000000761 -0.000004824 38 1 -0.000000397 0.000001412 0.000001914 39 1 0.000000115 0.000002641 0.000000031 40 1 0.000000312 -0.000003505 -0.000001958 41 1 0.000000297 0.000002655 -0.000000549 42 1 -0.000000956 -0.000004716 0.000002860 43 1 0.000000198 -0.000003530 -0.000001334 44 1 -0.000001556 0.000000318 0.000006211 45 1 0.000000119 -0.000001436 -0.000000747 46 1 0.000000162 0.000003215 0.000000045 47 1 -0.000000041 0.000000819 0.000000329 48 1 -0.000000027 0.000005492 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000081 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= 2.36D-11 DEPred=-2.73D-11 R=-8.65D-01 Trust test=-8.65D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.23852116D-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= 2.07328843D-03 Quartic linear search produced a step of -0.73488. Iteration 1 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 -0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 0.00000 1.55874 A2 1.86665 -0.00000 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A21 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 -0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 -0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 -0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 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D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00651 -0.00000 0.00000 0.00000 0.00000 -0.00651 D85 0.00403 -0.00000 -0.00001 0.00000 -0.00000 0.00403 D86 -3.13595 -0.00000 0.00000 0.00000 0.00001 -3.13595 D87 3.14004 -0.00000 -0.00001 0.00000 -0.00001 3.14003 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03552 0.00000 0.00004 0.00001 0.00005 -3.03546 D90 0.10632 0.00000 0.00004 0.00001 0.00005 0.10637 D91 0.11187 0.00000 0.00004 0.00001 0.00006 0.11193 D92 -3.02948 0.00000 0.00004 0.00001 0.00006 -3.02942 D93 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D94 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00001 0.00000 0.00001 0.01255 D103 0.00373 0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00001 0.00000 0.00001 -3.12928 D105 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 -0.00000 -0.00000 -0.00001 3.13088 D112 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.715688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591616 2.605005 2 9 0 -3.552941 -0.920448 1.743598 3 9 0 -6.929926 -0.948422 -1.487224 4 8 0 -0.781895 0.294400 -1.226496 5 7 0 -2.161047 1.985835 0.795420 6 7 0 1.557123 -1.052900 0.243444 7 7 0 -1.950187 2.721880 -0.316296 8 7 0 -3.767406 3.465818 0.787325 9 7 0 8.635606 0.817419 -1.739845 10 6 0 -1.499673 -0.194226 -0.122511 11 6 0 -0.867840 -1.558426 0.270554 12 6 0 -1.360716 0.809225 1.041891 13 6 0 -2.968093 -0.399482 -0.485019 14 6 0 -0.773111 -2.485096 -0.938203 15 6 0 0.485778 -1.379695 0.890914 16 6 0 -3.928623 -0.755494 0.453837 17 6 0 -3.409841 -0.237395 -1.795166 18 6 0 2.648440 -0.944553 1.073027 19 6 0 -5.262025 -0.945818 0.152885 20 6 0 -4.739060 -0.419193 -2.150575 21 6 0 -3.254283 2.433119 1.428321 22 6 0 2.387832 -1.199248 2.391999 23 6 0 -5.642918 -0.770317 -1.165495 24 6 0 3.942547 -0.573192 0.491534 25 6 0 -2.938420 3.596712 -0.272054 26 6 0 5.117095 -0.566043 1.250324 27 6 0 4.007921 -0.215448 -0.858606 28 6 0 6.324079 -0.208094 0.682057 29 6 0 5.210721 0.143310 -1.437224 30 6 0 6.377863 0.149763 -0.668841 31 6 0 7.623591 0.518334 -1.260298 32 1 0 -1.528124 -1.995594 1.020882 33 1 0 -0.314382 1.100776 1.115760 34 1 0 -1.681941 0.381183 1.986595 35 1 0 -0.089569 -2.061819 -1.669578 36 1 0 -1.750884 -2.614205 -1.399427 37 1 0 -0.400408 -3.461575 -0.634103 38 1 0 -1.004129 1.236110 -1.314569 39 1 0 -2.679875 0.031747 -2.543818 40 1 0 -5.973354 -1.216755 0.917401 41 1 0 -5.075838 -0.292640 -3.168443 42 1 0 -3.625293 1.984717 2.334750 43 1 0 3.061752 -1.176697 3.230779 44 1 0 -3.056495 4.353964 -1.028606 45 1 0 5.093244 -0.849803 2.293109 46 1 0 3.098780 -0.222767 -1.441254 47 1 0 7.227969 -0.206501 1.273741 48 1 0 5.254328 0.419962 -2.480722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945823 3.359001 6.046696 2.975090 0.000000 6 N 2.557870 5.327359 8.662339 3.073589 4.833568 7 N 5.861033 4.480908 6.296030 2.843595 1.349866 8 N 7.011084 4.494416 5.887326 4.798608 2.184216 9 N 9.332586 12.795126 15.667412 9.445973 11.151704 10 C 3.792996 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549696 2.879238 6.364106 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410544 2.824993 14 C 3.953191 4.167450 6.369393 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982116 4.282709 16 C 5.203664 1.353452 3.579491 3.718560 3.279617 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237578 9.914635 4.311614 5.638742 19 C 6.511296 2.334948 2.339200 4.848958 4.315496 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787855 3.381568 5.783214 4.211279 1.340071 22 C 1.711849 5.982553 10.096133 5.037029 5.778073 23 C 7.454658 3.585159 1.338515 4.976633 4.854377 24 C 3.973770 7.607272 11.057439 5.101441 6.625318 25 C 6.977958 4.984498 6.169846 4.057933 2.082963 26 C 4.699758 8.691286 12.360060 6.455470 7.725955 27 C 4.959936 8.027149 10.980387 4.830903 6.755562 28 C 6.070184 9.959410 13.450744 7.374954 8.764905 29 C 6.275319 9.383548 12.189737 5.998223 7.919758 30 C 6.752023 10.275509 13.378079 7.182899 8.855970 31 C 8.175697 11.662262 14.629003 8.408537 10.105380 32 H 2.792025 2.403776 6.047034 3.294182 4.037722 33 H 3.250925 3.868823 7.398659 2.520908 2.072708 34 H 3.180735 2.292145 6.432465 3.337899 2.055079 35 H 4.378749 4.994742 6.932777 2.495477 5.172112 36 H 4.823061 3.999354 5.441050 3.070640 5.113312 37 H 3.908738 4.695663 7.048288 3.821494 5.900650 38 H 5.136580 4.527645 6.317994 0.971577 2.520437 39 H 6.388162 4.477818 4.487767 2.325220 3.903608 40 H 6.927741 2.574646 2.601779 5.816453 4.980476 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.646002 2.965582 5.842207 4.860510 2.124512 43 H 2.444682 6.784654 11.051936 6.066717 6.573447 44 H 7.932857 5.979214 6.582484 4.657577 3.120406 45 H 4.431691 8.663918 12.603859 6.943636 7.931498 46 H 4.881838 7.407796 10.055030 3.920871 6.127513 47 H 6.771005 10.814736 14.443662 8.405951 9.653433 48 H 7.094600 9.859491 12.301039 6.166429 8.256686 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004657 2.252489 0.000000 9 N 7.585279 10.849538 12.931949 0.000000 10 C 3.196129 2.957058 4.400720 10.313248 0.000000 11 C 2.477243 4.453862 5.823878 10.000092 1.553948 12 C 3.552296 2.418760 3.593668 10.376154 1.543390 13 C 4.629816 3.287477 4.147083 11.734619 1.526369 14 C 2.979507 5.374466 6.881615 10.003659 2.537978 15 C 1.293751 4.920793 6.448201 8.841262 2.524754 16 C 5.497829 4.074242 4.237532 12.850920 2.558710 17 C 5.430627 3.615932 4.528896 12.091670 2.539367 18 C 1.375108 6.043205 7.790769 6.845652 4.381683 19 C 6.820590 4.963911 4.700950 14.136322 3.846560 20 C 6.765710 4.583529 4.966757 13.437991 3.828483 21 C 6.058538 2.197211 1.319333 12.410368 3.519471 22 C 2.308199 6.444263 7.888268 7.757175 4.737671 23 C 7.342039 5.152945 5.027512 14.378005 4.311168 24 C 2.445796 6.799589 8.708873 5.379373 5.489848 25 C 6.488030 1.320565 1.351530 11.993205 4.057532 26 C 3.731520 7.950548 9.767529 4.820270 6.767905 27 C 2.814650 6.664912 8.758796 4.822745 5.556606 28 C 4.861065 8.834305 10.739962 3.501491 7.865025 29 C 4.195753 7.693121 9.828247 3.503690 6.846297 30 C 5.051554 8.723330 10.772331 2.586546 7.903947 31 C 6.444538 9.869346 11.943000 1.159134 9.221510 32 H 3.318407 4.921457 5.907279 10.901196 2.133795 33 H 2.983587 2.711940 4.198174 9.398780 2.148316 34 H 3.948000 3.294560 3.911826 10.978545 2.193774 35 H 2.718302 5.308206 7.079380 9.188233 2.805301 36 H 4.009938 5.448551 6.768672 10.943999 2.747712 37 H 3.225481 6.382628 7.832362 10.058927 3.485065 38 H 3.771867 2.024620 4.126167 9.658191 1.926766 39 H 5.186274 3.568069 4.906331 11.371181 2.703085 40 H 7.562351 5.763743 5.177800 14.987346 4.705402 41 H 7.497676 5.195361 5.611247 13.830287 4.698548 42 H 6.360670 3.221403 2.146713 12.972840 3.912057 43 H 3.347149 7.273251 8.611667 7.729906 5.745990 44 H 7.220649 2.096426 2.142850 12.235941 4.891906 45 H 4.092253 8.317201 9.970110 5.620736 7.052060 46 H 2.429822 5.952188 8.106586 5.641594 4.783897 47 H 5.825496 9.764332 11.602621 3.480166 8.838631 48 H 4.822835 7.866932 10.067227 3.484237 7.180175 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064033 1.389536 3.858310 4.479687 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376076 5.854063 4.257386 2.213509 19 C 4.438242 4.369293 2.442852 4.869312 5.811211 20 C 4.705960 4.807708 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367905 22 C 3.902427 4.461879 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167896 6.493155 24 C 4.915216 5.508046 6.981460 5.285543 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151605 26 C 6.145260 6.625469 8.270999 6.570156 4.715963 27 C 5.181856 5.786545 6.988434 5.293005 4.101437 28 C 7.329150 7.760186 9.367132 7.627588 5.958358 29 C 6.539213 7.055014 8.251928 6.554676 5.483143 30 C 7.503372 7.952804 9.363886 7.625711 6.284007 31 C 8.874731 9.279141 10.659608 8.923506 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157846 2.616018 34 H 2.714708 1.085759 2.893527 4.194756 3.000036 35 H 2.150169 4.148587 3.528803 1.086877 2.711538 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421216 2.687093 3.747318 3.731811 39 H 3.705781 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039497 3.415598 5.665200 6.461241 41 H 5.579979 5.722163 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750655 6.231084 5.504983 43 H 4.934606 5.319148 7.125324 5.813647 3.485945 44 H 6.436955 4.441599 4.785244 7.210740 7.007646 45 H 6.334619 6.780230 8.538498 6.894178 4.845171 46 H 4.521985 5.207506 6.144312 4.512509 3.688532 47 H 8.268991 8.651645 10.348438 8.608251 6.854202 48 H 6.997463 7.504607 8.500738 6.866495 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188880 6.810069 4.132188 4.811314 22 C 6.622008 7.215991 1.368383 7.974846 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522070 4.152408 7.324298 5.119990 4.785252 26 C 9.082692 9.060445 2.503789 10.443885 10.427439 27 C 8.062436 7.476685 2.472041 9.353526 8.844228 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376117 8.636385 3.748345 10.648617 9.991167 30 C 10.406899 9.859901 4.259134 11.720176 11.229658 31 C 11.747960 11.072210 5.686526 13.045303 12.430073 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116627 4.454892 3.600488 5.440114 5.705876 34 H 2.947705 4.203570 4.619999 4.235614 5.206030 35 H 4.577522 3.790580 4.033220 5.596529 4.954528 36 H 3.410563 2.925401 5.315526 4.185845 3.783054 37 H 4.577640 4.560711 4.306410 5.530253 5.511776 38 H 3.955554 2.861755 4.878234 5.004389 4.169969 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337454 4.694722 7.037919 4.003431 5.209357 43 H 7.533536 8.247662 2.209210 8.877612 9.507126 44 H 5.391179 4.668303 8.064579 5.860715 5.183905 45 H 9.207926 9.454708 2.733980 10.574563 10.798424 46 H 7.297915 6.518253 2.654315 8.542081 7.872323 47 H 11.200142 11.071682 4.642962 12.561961 12.449135 48 H 9.711845 8.716073 4.613208 10.926799 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763975 8.793900 0.000000 24 C 7.855561 2.533940 9.729632 0.000000 25 C 2.084465 7.646396 5.213778 8.082010 0.000000 26 C 8.894190 3.025433 11.029768 1.398348 9.194427 27 C 8.061299 3.762842 9.671646 1.398261 7.945329 28 C 9.963831 4.404581 12.121821 2.416876 10.058865 29 C 9.225555 4.943087 10.895412 2.416971 8.927043 30 C 10.118796 5.206623 12.066166 2.792830 9.941430 31 C 11.367639 6.610790 13.329286 4.220241 11.045774 32 H 4.770652 4.224789 4.817995 5.677295 5.910541 33 H 3.242814 3.771056 6.090846 4.616631 3.878311 34 H 2.644686 4.384652 5.191431 5.897534 4.125513 35 H 6.310060 4.835075 5.723789 4.810860 6.487526 36 H 5.977612 5.788435 4.313070 6.336926 6.423138 37 H 6.866266 4.695711 5.916853 5.335830 7.509461 38 H 3.744258 5.583459 5.056316 5.568230 3.225021 39 H 4.677010 7.180480 3.364923 7.309979 4.235178 40 H 4.579952 8.490241 2.155678 9.945886 5.813354 41 H 5.646066 9.351301 2.135780 9.736808 5.299499 42 H 1.077184 6.804307 4.890065 8.198327 3.140979 43 H 7.494792 1.076210 9.760309 2.939979 8.429551 44 H 3.124942 8.495846 5.741653 8.693348 1.076915 45 H 9.011473 2.729679 11.279780 2.155525 9.532008 46 H 7.459866 4.019053 8.763169 2.137852 7.239008 47 H 10.810601 5.065864 13.112112 3.397103 10.964004 48 H 9.577572 5.880650 11.040677 3.397268 9.060413 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683075 4.930808 6.780149 6.161269 6.991092 34 H 6.904073 6.389497 8.132985 7.699864 8.489131 35 H 6.154066 4.566857 7.078232 5.745403 6.907984 36 H 7.641026 6.261817 8.679112 7.487941 8.616832 37 H 6.509840 5.479152 7.585259 6.717512 7.680360 38 H 6.877195 5.237897 7.731421 6.311388 7.489387 39 H 8.691698 6.901279 9.567392 7.968594 9.250518 40 H 11.114510 10.187378 12.340975 11.509890 12.527414 41 H 11.112882 9.373152 12.032939 10.440329 11.731624 42 H 9.171244 8.561788 10.321329 9.782316 10.604327 43 H 2.918824 4.306077 4.251701 5.305727 5.288017 44 H 9.808546 8.415129 10.570426 9.286734 10.334982 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306402 3.327113 0.000000 34 H 9.856676 2.570084 1.773806 0.000000 35 H 8.143558 3.051623 4.220268 4.676699 0.000000 36 H 9.884986 2.508027 4.710710 4.521311 1.771463 37 H 8.978662 2.481898 4.887174 4.824643 1.768657 38 H 8.657696 4.021543 2.529933 3.476782 3.440754 39 H 10.394499 4.259545 4.486746 4.652163 3.443399 40 H 13.879115 4.514130 6.118354 4.702426 6.482710 41 H 12.867564 5.747763 6.554958 6.208623 5.499043 42 H 11.900087 4.686923 3.637227 2.543452 6.701526 43 H 6.622181 5.159574 4.588951 5.145640 5.893027 44 H 11.350330 6.844940 4.764527 5.173377 7.097589 45 H 4.571778 6.839146 5.867992 6.892925 6.635769 46 H 4.588670 5.532926 4.465396 5.913561 3.687793 47 H 2.665194 8.940579 7.656435 8.957681 8.102573 48 H 2.666931 8.006110 6.663988 8.250471 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028815 4.587622 2.402013 0.000000 40 H 5.014959 6.205168 5.974231 4.938198 0.000000 41 H 4.424297 6.190693 4.727869 2.497203 4.284116 42 H 6.213500 6.991143 4.555046 5.339320 4.215648 43 H 6.831303 5.669615 6.558445 8.232410 9.326654 44 H 7.099121 8.263963 3.743661 4.595571 6.582395 45 H 7.974336 6.750566 7.385413 9.197520 11.157815 46 H 5.407399 4.835876 4.356402 5.888402 9.426287 47 H 9.672780 8.510436 8.749167 10.620541 13.244717 48 H 7.710277 7.102984 6.418279 7.943945 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129892 0.000000 43 H 10.389994 7.450771 0.000000 44 H 5.499780 4.153195 9.282431 0.000000 45 H 11.556350 9.167832 2.261204 10.224052 0.000000 46 H 8.355385 8.021493 4.768568 7.681416 4.279781 47 H 13.081441 11.122971 4.704109 11.483416 2.451530 48 H 10.377529 10.221786 6.322812 9.308856 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693480793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295151379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 589. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000329 -0.000003338 -0.000002051 2 9 0.000000157 -0.000003802 -0.000001380 3 9 0.000000386 -0.000000422 -0.000001662 4 8 -0.000000049 0.000001464 0.000000549 5 7 -0.000000832 -0.000001938 0.000002956 6 7 0.000000291 0.000000255 -0.000001220 7 7 -0.000000950 -0.000000233 0.000003952 8 7 -0.000001279 -0.000002437 0.000004969 9 7 -0.000000231 0.000005639 0.000001894 10 6 0.000000004 -0.000000374 -0.000000192 11 6 0.000000522 -0.000000727 -0.000002146 12 6 -0.000000396 -0.000001983 0.000001243 13 6 0.000000118 -0.000000418 -0.000000652 14 6 0.000000920 0.000001057 -0.000003459 15 6 0.000000454 -0.000001116 -0.000001825 16 6 0.000000236 -0.000002106 -0.000001208 17 6 0.000000160 0.000001324 -0.000000393 18 6 0.000000189 -0.000000486 -0.000001039 19 6 0.000000288 -0.000002154 -0.000001518 20 6 0.000000276 0.000001338 -0.000000762 21 6 -0.000001038 -0.000003311 0.000003304 22 6 0.000000282 -0.000002690 -0.000001407 23 6 0.000000331 -0.000000394 -0.000001339 24 6 0.000000140 0.000000736 -0.000000404 25 6 -0.000001468 -0.000000714 0.000004991 26 6 0.000000106 0.000000139 -0.000000282 27 6 0.000000104 0.000002640 0.000000057 28 6 -0.000000003 0.000001340 0.000000273 29 6 0.000000009 0.000003953 0.000000708 30 6 -0.000000067 0.000003289 0.000000784 31 6 -0.000000136 0.000004606 0.000001397 32 1 0.000000637 -0.000002014 -0.000002789 33 1 -0.000000519 -0.000001711 0.000001697 34 1 -0.000000284 -0.000003450 0.000000569 35 1 0.000000823 0.000002349 -0.000002800 36 1 0.000001018 0.000001352 -0.000003697 37 1 0.000001272 0.000000756 -0.000004820 38 1 -0.000000398 0.000001495 0.000001879 39 1 0.000000103 0.000002645 0.000000027 40 1 0.000000339 -0.000003506 -0.000001970 41 1 0.000000271 0.000002665 -0.000000594 42 1 -0.000000910 -0.000004653 0.000002721 43 1 0.000000197 -0.000003518 -0.000001316 44 1 -0.000001565 0.000000355 0.000006176 45 1 0.000000112 -0.000001394 -0.000000715 46 1 0.000000140 0.000003197 0.000000049 47 1 -0.000000053 0.000000835 0.000000342 48 1 -0.000000035 0.000005462 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 9.55D-12 DEPred=-2.72D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.64263241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05723 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3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.213414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591605 2.605002 2 9 0 -3.552945 -0.920469 1.743591 3 9 0 -6.929922 -0.948426 -1.487239 4 8 0 -0.781897 0.294418 -1.226487 5 7 0 -2.161060 1.985834 0.795438 6 7 0 1.557125 -1.052894 0.243440 7 7 0 -1.950197 2.721889 -0.316271 8 7 0 -3.767422 3.465812 0.787349 9 7 0 8.635620 0.817381 -1.739854 10 6 0 -1.499676 -0.194219 -0.122507 11 6 0 -0.867838 -1.558419 0.270550 12 6 0 -1.360725 0.809224 1.041902 13 6 0 -2.968095 -0.399478 -0.485020 14 6 0 -0.773107 -2.485082 -0.938214 15 6 0 0.485780 -1.379687 0.890910 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409840 -0.237380 -1.795167 18 6 0 2.648443 -0.944546 1.073023 19 6 0 -5.262025 -0.945832 0.152874 20 6 0 -4.739058 -0.419180 -2.150579 21 6 0 -3.254300 2.433109 1.428338 22 6 0 2.387834 -1.199240 2.391995 23 6 0 -5.642916 -0.770319 -1.165505 24 6 0 3.942552 -0.573191 0.491530 25 6 0 -2.938433 3.596717 -0.272026 26 6 0 5.117090 -0.565990 1.250335 27 6 0 4.007937 -0.215507 -0.858625 28 6 0 6.324076 -0.208051 0.682065 29 6 0 5.210739 0.143241 -1.437245 30 6 0 6.377872 0.149745 -0.668848 31 6 0 7.623603 0.518305 -1.260307 32 1 0 -1.528119 -1.995593 1.020875 33 1 0 -0.314393 1.100779 1.115778 34 1 0 -1.681953 0.381175 1.986603 35 1 0 -0.089568 -2.061797 -1.669587 36 1 0 -1.750880 -2.614192 -1.399436 37 1 0 -0.400399 -3.461561 -0.634119 38 1 0 -1.004132 1.236128 -1.314551 39 1 0 -2.679874 0.031773 -2.543814 40 1 0 -5.973354 -1.216780 0.917385 41 1 0 -5.075834 -0.292618 -3.168448 42 1 0 -3.625313 1.984699 2.334761 43 1 0 3.061754 -1.176694 3.230775 44 1 0 -3.056507 4.353976 -1.028573 45 1 0 5.093230 -0.849698 2.293133 46 1 0 3.098804 -0.222863 -1.441284 47 1 0 7.227959 -0.206418 1.273761 48 1 0 5.254356 0.419846 -2.480755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945813 3.359008 6.046697 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833578 7 N 5.861021 4.480916 6.296034 2.843596 1.349866 8 N 7.011076 4.494426 5.887330 4.798608 2.184217 9 N 9.332587 12.795141 15.667419 9.445987 11.151739 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549687 2.879241 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953195 4.167444 6.369389 2.794422 4.992099 15 C 1.745063 4.153221 7.799629 2.982113 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237584 9.914637 4.311613 5.638750 19 C 6.511298 2.334947 2.339200 4.848959 4.315500 20 C 7.345607 4.101550 2.349470 4.125808 4.594474 21 C 5.787848 3.381576 5.783214 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037024 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607281 11.057442 5.101445 6.625334 25 C 6.977948 4.984507 6.169850 4.057934 2.082963 26 C 4.699758 8.691286 12.360059 6.455462 7.725944 27 C 4.959938 8.027169 10.980396 4.830927 6.755616 28 C 6.070184 9.959414 13.450744 7.374951 8.764903 29 C 6.275321 9.383568 12.189746 5.998247 7.919814 30 C 6.752024 10.275521 13.378084 7.182909 8.855999 31 C 8.175698 11.662276 14.629009 8.408549 10.105412 32 H 2.792025 2.403773 6.047038 3.294182 4.037722 33 H 3.250911 3.868825 7.398659 2.520908 2.072708 34 H 3.180729 2.292148 6.432464 3.337899 2.055079 35 H 4.378753 4.994736 6.932770 2.495477 5.172113 36 H 4.823063 3.999344 5.441045 3.070643 5.113312 37 H 3.908745 4.695657 7.048286 3.821494 5.900650 38 H 5.136569 4.527648 6.317998 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325221 3.903605 40 H 6.927743 2.574645 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.645998 2.965590 5.842205 4.860510 2.124512 43 H 2.444681 6.784659 11.051939 6.066712 6.573449 44 H 7.932846 5.979223 6.582491 4.657578 3.120407 45 H 4.431689 8.663910 12.603855 6.943618 7.931460 46 H 4.881841 7.407823 10.055044 3.920913 6.127596 47 H 6.771004 10.814735 14.443659 8.405942 9.653415 48 H 7.094602 9.859518 12.301052 6.166463 8.256764 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849574 12.931992 0.000000 10 C 3.196134 2.957060 4.400721 10.313262 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553948 12 C 3.552307 2.418760 3.593668 10.376183 1.543390 13 C 4.629819 3.287480 4.147086 11.734631 1.526369 14 C 2.979504 5.374467 6.881615 10.003651 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497832 4.074248 4.237539 12.850932 2.558710 17 C 5.430629 3.615932 4.528895 12.091679 2.539367 18 C 1.375108 6.043209 7.790777 6.845653 4.381686 19 C 6.820592 4.963918 4.700957 14.136332 3.846561 20 C 6.765711 4.583531 4.966756 13.437998 3.828483 21 C 6.058549 2.197211 1.319333 12.410407 3.519471 22 C 2.308199 6.444259 7.888269 7.757176 4.737670 23 C 7.342041 5.152949 5.027516 14.378013 4.311169 24 C 2.445797 6.799602 8.708890 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993246 4.057533 26 C 3.731522 7.950531 9.767515 4.820270 6.767902 27 C 2.814648 6.664968 8.758856 4.822745 5.556629 28 C 4.861067 8.834298 10.739958 3.501491 7.865025 29 C 4.195752 7.693180 9.828310 3.503690 6.846319 30 C 5.051555 8.723358 10.772363 2.586546 7.903958 31 C 6.444538 9.869378 11.943038 1.159134 9.221523 32 H 3.318407 4.921458 5.907281 10.901195 2.133795 33 H 2.983599 2.711939 4.198173 9.398813 2.148316 34 H 3.948012 3.294560 3.911826 10.978574 2.193774 35 H 2.718300 5.308207 7.079380 9.188227 2.805300 36 H 4.009936 5.448554 6.768673 10.943992 2.747712 37 H 3.225475 6.382629 7.832363 10.058908 3.485065 38 H 3.771869 2.024621 4.126167 9.658211 1.926766 39 H 5.186275 3.568067 4.906326 11.371189 2.703085 40 H 7.562353 5.763750 5.177810 14.987357 4.705402 41 H 7.497676 5.195361 5.611245 13.830292 4.698548 42 H 6.360681 3.221403 2.146713 12.972879 3.912056 43 H 3.347149 7.273248 8.611669 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235982 4.891907 45 H 4.092257 8.317156 9.970064 5.620735 7.052047 46 H 2.429819 5.952279 8.106676 5.641594 4.783932 47 H 5.825499 9.764309 11.602598 3.480166 8.838626 48 H 4.822833 7.867018 10.067318 3.484238 7.180206 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858305 4.479689 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376084 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869307 5.811213 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167892 6.493157 24 C 4.915216 5.508061 6.981465 5.285539 3.572003 25 C 5.581862 3.462035 4.001977 6.490048 6.151606 26 C 6.145262 6.625462 8.270997 6.570165 4.715964 27 C 5.181856 5.786589 6.988451 5.292984 4.101436 28 C 7.329152 7.760188 9.367133 7.627593 5.958360 29 C 6.539213 7.055059 8.251945 6.554657 5.483143 30 C 7.503373 7.952828 9.363895 7.625704 6.284008 31 C 8.874732 9.279168 10.659618 8.923498 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728595 38 H 3.215682 2.421215 2.687095 3.747319 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879643 40 H 5.157656 5.039498 3.415598 5.665193 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750654 6.231082 5.504987 43 H 4.934606 5.319150 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785247 7.210741 7.007645 45 H 6.334624 6.780202 8.538488 6.894199 4.845174 46 H 4.521983 5.207574 6.144338 4.512472 3.688531 47 H 8.268994 8.651635 10.348434 8.608263 6.854203 48 H 6.997461 7.504667 8.500761 6.866465 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188876 6.810079 4.132192 4.811310 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707102 1.466546 9.218339 9.076057 25 C 4.522077 4.152407 7.324303 5.119997 4.785253 26 C 9.082691 9.060441 2.503789 10.443885 10.427436 27 C 8.062453 7.476698 2.472042 9.353540 8.844238 28 C 10.269843 10.044236 3.769026 11.621623 11.421970 29 C 9.376133 8.636398 3.748345 10.648631 9.991178 30 C 10.406909 9.859907 4.259135 11.720184 11.229663 31 C 11.747971 11.072218 5.686526 13.045313 12.430078 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600497 5.440116 5.705876 34 H 2.947705 4.203568 4.620010 4.235614 5.206029 35 H 4.577517 3.790577 4.033220 5.596522 4.954524 36 H 3.410555 2.925404 5.315525 4.185837 3.783055 37 H 4.577636 4.560713 4.306406 5.530249 5.511777 38 H 3.955557 2.861757 4.878232 5.004392 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337457 4.694718 7.037931 4.003433 5.209352 43 H 7.533539 8.247662 2.209210 8.877616 9.507127 44 H 5.391187 4.668304 8.064583 5.860724 5.183907 45 H 9.207919 9.454699 2.733980 10.574557 10.798417 46 H 7.297939 6.518274 2.654316 8.542101 7.872339 47 H 11.200140 11.071677 4.642962 12.561959 12.449131 48 H 9.711867 8.716093 4.613208 10.926818 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855579 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213783 8.082024 0.000000 26 C 8.894180 3.025431 11.029766 1.398348 9.194410 27 C 8.061355 3.762845 9.671657 1.398261 7.945389 28 C 9.963831 4.404580 12.121822 2.416876 10.058859 29 C 9.225613 4.943089 10.895424 2.416971 8.927107 30 C 10.118827 5.206623 12.066173 2.792830 9.941460 31 C 11.367675 6.610791 13.329293 4.220241 11.045810 32 H 4.770652 4.224788 4.817998 5.677295 5.910543 33 H 3.242814 3.771054 6.090846 4.616648 3.878311 34 H 2.644687 4.384657 5.191430 5.897551 4.125513 35 H 6.310059 4.835077 5.723783 4.810858 6.487526 36 H 5.977610 5.788436 4.313066 6.336923 6.423140 37 H 6.866266 4.695711 5.916852 5.335821 7.509462 38 H 3.744257 5.583452 5.056319 5.568235 3.225021 39 H 4.677004 7.180478 3.364922 7.309980 4.235174 40 H 4.579958 8.490244 2.155678 9.945891 5.813364 41 H 5.646061 9.351301 2.135780 9.736809 5.299497 42 H 1.077184 6.804313 4.890063 8.198346 3.140979 43 H 7.494797 1.076210 9.760312 2.939980 8.429550 44 H 3.124942 8.495842 5.741659 8.693360 1.076915 45 H 9.011434 2.729674 11.279774 2.155525 9.531960 46 H 7.459949 4.019057 8.763186 2.137852 7.239101 47 H 10.810584 5.065861 13.112109 3.397103 10.963978 48 H 9.577654 5.880653 11.040693 3.397268 9.060507 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683066 4.930864 6.780149 6.161322 6.991121 34 H 6.904071 6.389538 8.132989 7.699906 8.489155 35 H 6.154077 4.566836 7.078239 5.745384 6.907979 36 H 7.641035 6.261800 8.679117 7.487924 8.616827 37 H 6.509852 5.479115 7.585265 6.717476 7.680345 38 H 6.877181 5.237933 7.731414 6.311424 7.489402 39 H 8.691693 6.901291 9.567389 7.968607 9.250523 40 H 11.114510 10.187391 12.340977 11.509904 12.527423 41 H 11.112879 9.373160 12.032937 10.440337 11.731627 42 H 9.171238 8.561841 10.321332 9.782373 10.604359 43 H 2.918820 4.306082 4.251698 5.305730 5.288018 44 H 9.808525 8.415190 10.570417 9.286800 10.335012 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306434 3.327109 0.000000 34 H 9.856703 2.570082 1.773805 0.000000 35 H 8.143552 3.051623 4.220271 4.676700 0.000000 36 H 9.884980 2.508026 4.710711 4.521309 1.771462 37 H 8.978644 2.481899 4.887175 4.824643 1.768657 38 H 8.657714 4.021543 2.529932 3.476781 3.440754 39 H 10.394505 4.259550 4.486745 4.652161 3.443399 40 H 13.879125 4.514131 6.118356 4.702426 6.482702 41 H 12.867568 5.747768 6.554957 6.208621 5.499039 42 H 11.900123 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159572 4.588950 5.145646 5.893028 44 H 11.350366 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867957 6.892903 6.635791 46 H 4.588670 5.532922 4.465480 5.913621 3.687752 47 H 2.665194 8.940582 7.656422 8.957674 8.102587 48 H 2.666931 8.006106 6.664059 8.250525 5.947610 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028822 4.587627 2.402014 0.000000 40 H 5.014949 6.205163 5.974234 4.938198 0.000000 41 H 4.424300 6.190696 4.727871 2.497203 4.284116 42 H 6.213496 6.991142 4.555045 5.339314 4.215652 43 H 6.831303 5.669614 6.558439 8.232409 9.326659 44 H 7.099124 8.263965 3.743662 4.595568 6.582406 45 H 7.974355 6.750599 7.385383 9.197510 11.157810 46 H 5.407369 4.835815 4.356466 5.888423 9.426306 47 H 9.672792 8.510453 8.749149 10.620535 13.244716 48 H 7.710251 7.102932 6.418334 7.943965 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129886 0.000000 43 H 10.389994 7.450779 0.000000 44 H 5.499780 4.153195 9.282427 0.000000 45 H 11.556343 9.167799 2.261193 10.223999 0.000000 46 H 8.355398 8.021571 4.768574 7.681513 4.279781 47 H 13.081436 11.122959 4.704104 11.483386 2.451529 48 H 10.377541 10.221863 6.322817 9.308955 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685129030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286799728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2395 755. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000381 -0.000003518 -0.000002137 2 9 0.000000193 -0.000003795 -0.000001392 3 9 0.000000446 -0.000000409 -0.000001639 4 8 -0.000000125 0.000001588 0.000000489 5 7 -0.000000616 -0.000001969 0.000002570 6 7 0.000000442 0.000000211 -0.000001245 7 7 -0.000001141 -0.000000333 0.000003845 8 7 -0.000001521 -0.000002533 0.000004588 9 7 -0.000000186 0.000005679 0.000001843 10 6 0.000000044 -0.000000371 -0.000000178 11 6 0.000000526 -0.000000699 -0.000002116 12 6 -0.000000455 -0.000001985 0.000001197 13 6 0.000000217 -0.000000345 -0.000000597 14 6 0.000000927 0.000001037 -0.000003436 15 6 0.000000302 -0.000001118 -0.000001676 16 6 0.000000140 -0.000002087 -0.000001106 17 6 0.000000159 0.000001312 -0.000000453 18 6 0.000000317 -0.000000596 -0.000000969 19 6 0.000000316 -0.000002140 -0.000001553 20 6 0.000000208 0.000001322 -0.000000740 21 6 -0.000001038 -0.000003120 0.000003636 22 6 0.000000268 -0.000002459 -0.000001488 23 6 0.000000308 -0.000000408 -0.000001367 24 6 0.000000121 0.000000720 -0.000000389 25 6 -0.000001136 -0.000000669 0.000005320 26 6 -0.000000004 0.000000071 -0.000000372 27 6 0.000000079 0.000002686 0.000000211 28 6 -0.000000018 0.000001303 0.000000345 29 6 -0.000000077 0.000003974 0.000000680 30 6 -0.000000048 0.000003295 0.000000772 31 6 -0.000000112 0.000004586 0.000001445 32 1 0.000000621 -0.000002048 -0.000002794 33 1 -0.000000545 -0.000001710 0.000001690 34 1 -0.000000324 -0.000003475 0.000000633 35 1 0.000000837 0.000002362 -0.000002803 36 1 0.000001003 0.000001355 -0.000003693 37 1 0.000001275 0.000000764 -0.000004817 38 1 -0.000000404 0.000001491 0.000001840 39 1 0.000000138 0.000002658 0.000000017 40 1 0.000000348 -0.000003497 -0.000001981 41 1 0.000000288 0.000002664 -0.000000586 42 1 -0.000000968 -0.000004720 0.000002860 43 1 0.000000156 -0.000003481 -0.000001348 44 1 -0.000001569 0.000000316 0.000006190 45 1 0.000000129 -0.000001423 -0.000000742 46 1 0.000000144 0.000003208 0.000000035 47 1 -0.000000028 0.000000819 0.000000326 48 1 -0.000000017 0.000005490 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001975 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 0.000000046 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= -3.50D-11 DEPred=-1.21D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.80393672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 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 0.000222 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.214710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591622 2.605004 2 9 0 -3.552941 -0.920446 1.743600 3 9 0 -6.929927 -0.948421 -1.487222 4 8 0 -0.781896 0.294400 -1.226496 5 7 0 -2.161046 1.985836 0.795419 6 7 0 1.557122 -1.052900 0.243444 7 7 0 -1.950185 2.721880 -0.316298 8 7 0 -3.767404 3.465819 0.787322 9 7 0 8.635604 0.817426 -1.739844 10 6 0 -1.499673 -0.194226 -0.122510 11 6 0 -0.867841 -1.558426 0.270554 12 6 0 -1.360715 0.809225 1.041890 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773112 -2.485096 -0.938204 15 6 0 0.485778 -1.379696 0.890914 16 6 0 -3.928623 -0.755493 0.453838 17 6 0 -3.409842 -0.237396 -1.795166 18 6 0 2.648440 -0.944555 1.073027 19 6 0 -5.262026 -0.945817 0.152887 20 6 0 -4.739061 -0.419194 -2.150574 21 6 0 -3.254281 2.433120 1.428319 22 6 0 2.387833 -1.199255 2.391998 23 6 0 -5.642918 -0.770316 -1.165493 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938417 3.596712 -0.272057 26 6 0 5.117094 -0.566043 1.250325 27 6 0 4.007920 -0.215449 -0.858606 28 6 0 6.324079 -0.208092 0.682058 29 6 0 5.210720 0.143311 -1.437223 30 6 0 6.377862 0.149766 -0.668840 31 6 0 7.623590 0.518339 -1.260297 32 1 0 -1.528124 -1.995594 1.020882 33 1 0 -0.314381 1.100776 1.115759 34 1 0 -1.681940 0.381184 1.986596 35 1 0 -0.089571 -2.061819 -1.669579 36 1 0 -1.750885 -2.614206 -1.399426 37 1 0 -0.400408 -3.461575 -0.634104 38 1 0 -1.004129 1.236110 -1.314568 39 1 0 -2.679875 0.031745 -2.543818 40 1 0 -5.973355 -1.216752 0.917403 41 1 0 -5.075839 -0.292641 -3.168442 42 1 0 -3.625292 1.984720 2.334749 43 1 0 3.061753 -1.176706 3.230777 44 1 0 -3.056492 4.353963 -1.028610 45 1 0 5.093244 -0.849802 2.293109 46 1 0 3.098780 -0.222768 -1.441254 47 1 0 7.227968 -0.206498 1.273742 48 1 0 5.254328 0.419963 -2.480721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945826 3.359001 6.046697 2.975088 0.000000 6 N 2.557870 5.327360 8.662339 3.073589 4.833566 7 N 5.861036 4.480908 6.296030 2.843592 1.349866 8 N 7.011089 4.494416 5.887326 4.798606 2.184217 9 N 9.332586 12.795125 15.667412 9.445973 11.151699 10 C 3.792998 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549699 2.879238 6.364106 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167451 6.369392 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237578 9.914636 4.311615 5.638742 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787859 3.381568 5.783215 4.211278 1.340071 22 C 1.711849 5.982554 10.096133 5.037032 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607273 11.057439 5.101442 6.625317 25 C 6.977962 4.984498 6.169846 4.057931 2.082963 26 C 4.699758 8.691285 12.360060 6.455470 7.725953 27 C 4.959936 8.027149 10.980387 4.830904 6.755560 28 C 6.070184 9.959410 13.450744 7.374955 8.764902 29 C 6.275319 9.383548 12.189737 5.998223 7.919755 30 C 6.752023 10.275508 13.378079 7.182899 8.855967 31 C 8.175697 11.662262 14.629003 8.408537 10.105376 32 H 2.792024 2.403778 6.047034 3.294183 4.037723 33 H 3.250928 3.868823 7.398659 2.520907 2.072708 34 H 3.180738 2.292146 6.432466 3.337899 2.055079 35 H 4.378748 4.994743 6.932775 2.495476 5.172111 36 H 4.823059 3.999355 5.441049 3.070641 5.113312 37 H 3.908736 4.695666 7.048288 3.821493 5.900649 38 H 5.136582 4.527645 6.317995 0.971577 2.520435 39 H 6.388162 4.477818 4.487767 2.325220 3.903608 40 H 6.927742 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422147 42 H 5.646007 2.965582 5.842207 4.860509 2.124513 43 H 2.444682 6.784656 11.051937 6.066719 6.573452 44 H 7.932860 5.979214 6.582485 4.657574 3.120406 45 H 4.431690 8.663917 12.603859 6.943637 7.931496 46 H 4.881838 7.407796 10.055031 3.920872 6.127512 47 H 6.771005 10.814735 14.443662 8.405952 9.653429 48 H 7.094600 9.859491 12.301039 6.166429 8.256683 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585279 10.849533 12.931944 0.000000 10 C 3.196129 2.957057 4.400719 10.313247 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552295 2.418759 3.593668 10.376151 1.543390 13 C 4.629816 3.287477 4.147082 11.734618 1.526369 14 C 2.979508 5.374464 6.881614 10.003661 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074242 4.237531 12.850920 2.558710 17 C 5.430627 3.615932 4.528895 12.091670 2.539366 18 C 1.375108 6.043205 7.790769 6.845652 4.381683 19 C 6.820590 4.963912 4.700950 14.136321 3.846561 20 C 6.765710 4.583529 4.966756 13.437991 3.828483 21 C 6.058537 2.197211 1.319333 12.410363 3.519470 22 C 2.308199 6.444266 7.888272 7.757175 4.737672 23 C 7.342039 5.152945 5.027512 14.378004 4.311168 24 C 2.445796 6.799587 8.708872 5.379373 5.489848 25 C 6.488028 1.320565 1.351530 11.993199 4.057531 26 C 3.731520 7.950546 9.767527 4.820271 6.767905 27 C 2.814649 6.664909 8.758794 4.822745 5.556606 28 C 4.861065 8.834301 10.739959 3.501492 7.865025 29 C 4.195753 7.693117 9.828243 3.503690 6.846297 30 C 5.051554 8.723326 10.772327 2.586546 7.903946 31 C 6.444538 9.869341 11.942995 1.159134 9.221510 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983585 2.711940 4.198174 9.398777 2.148315 34 H 3.948000 3.294560 3.911826 10.978542 2.193775 35 H 2.718303 5.308204 7.079378 9.188235 2.805300 36 H 4.009939 5.448550 6.768672 10.944001 2.747712 37 H 3.225481 6.382627 7.832362 10.058928 3.485065 38 H 3.771867 2.024618 4.126164 9.658190 1.926766 39 H 5.186273 3.568069 4.906329 11.371181 2.703085 40 H 7.562351 5.763743 5.177800 14.987346 4.705402 41 H 7.497675 5.195361 5.611247 13.830286 4.698547 42 H 6.360669 3.221403 2.146714 12.972836 3.912056 43 H 3.347148 7.273255 8.611672 7.729906 5.745992 44 H 7.220646 2.096426 2.142850 12.235933 4.891904 45 H 4.092253 8.317199 9.970108 5.620737 7.052060 46 H 2.429822 5.952187 8.106584 5.641594 4.783897 47 H 5.825496 9.764329 11.602617 3.480167 8.838631 48 H 4.822834 7.866928 10.067223 3.484237 7.180175 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858311 4.479688 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438243 4.369293 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633200 6.121450 21 C 4.792490 2.524273 3.430218 5.995455 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508045 6.981460 5.285543 3.572003 25 C 5.581860 3.462035 4.001974 6.490045 6.151605 26 C 6.145260 6.625467 8.270999 6.570157 4.715963 27 C 5.181856 5.786544 6.988434 5.293005 4.101436 28 C 7.329150 7.760184 9.367132 7.627589 5.958358 29 C 6.539214 7.055013 8.251928 6.554677 5.483143 30 C 7.503372 7.952802 9.363886 7.625712 6.284007 31 C 8.874731 9.279139 10.659607 8.923507 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714709 1.085759 2.893528 4.194757 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731811 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039497 3.415598 5.665201 6.461242 41 H 5.579978 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750655 6.231084 5.504984 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785243 7.210737 7.007645 45 H 6.334619 6.780229 8.538498 6.894179 4.845171 46 H 4.521985 5.207505 6.144313 4.512509 3.688532 47 H 8.268991 8.651643 10.348438 8.608252 6.854202 48 H 6.997463 7.504606 8.500738 6.866496 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188880 6.810069 4.132189 4.811314 22 C 6.622010 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218334 9.076055 25 C 4.522070 4.152407 7.324298 5.119990 4.785252 26 C 9.082692 9.060445 2.503789 10.443885 10.427439 27 C 8.062437 7.476685 2.472041 9.353526 8.844228 28 C 10.269841 10.044237 3.769025 11.621621 11.421971 29 C 9.376117 8.636385 3.748345 10.648617 9.991167 30 C 10.406899 9.859901 4.259134 11.720176 11.229658 31 C 11.747959 11.072210 5.686526 13.045303 12.430073 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116627 4.454892 3.600489 5.440115 5.705876 34 H 2.947705 4.203570 4.619999 4.235615 5.206031 35 H 4.577523 3.790579 4.033220 5.596528 4.954526 36 H 3.410564 2.925401 5.315527 4.185846 3.783054 37 H 4.577642 4.560711 4.306409 5.530255 5.511776 38 H 3.955554 2.861755 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337454 4.694722 7.037920 4.003432 5.209357 43 H 7.533537 8.247663 2.209210 8.877613 9.507127 44 H 5.391179 4.668302 8.064579 5.860715 5.183905 45 H 9.207926 9.454707 2.733979 10.574563 10.798424 46 H 7.297916 6.518253 2.654315 8.542082 7.872323 47 H 11.200142 11.071682 4.642961 12.561961 12.449135 48 H 9.711845 8.716073 4.613208 10.926799 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763975 8.793901 0.000000 24 C 7.855560 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213779 8.082008 0.000000 26 C 8.894188 3.025433 11.029768 1.398347 9.194424 27 C 8.061297 3.762842 9.671646 1.398261 7.945327 28 C 9.963829 4.404580 12.121821 2.416876 10.058862 29 C 9.225552 4.943087 10.895413 2.416971 8.927040 30 C 10.118793 5.206622 12.066166 2.792830 9.941425 31 C 11.367635 6.610790 13.329286 4.220241 11.045769 32 H 4.770653 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771060 6.090846 4.616630 3.878311 34 H 2.644687 4.384654 5.191432 5.897534 4.125514 35 H 6.310059 4.835075 5.723788 4.810862 6.487524 36 H 5.977612 5.788434 4.313070 6.336926 6.423138 37 H 6.866266 4.695708 5.916854 5.335829 7.509460 38 H 3.744255 5.583462 5.056316 5.568231 3.225018 39 H 4.677009 7.180481 3.364923 7.309979 4.235177 40 H 4.579953 8.490241 2.155678 9.945886 5.813355 41 H 5.646066 9.351302 2.135780 9.736808 5.299499 42 H 1.077185 6.804311 4.890065 8.198326 3.140979 43 H 7.494798 1.076210 9.760310 2.939979 8.429556 44 H 3.124942 8.495850 5.741653 8.693346 1.076915 45 H 9.011471 2.729678 11.279779 2.155525 9.532006 46 H 7.459865 4.019053 8.763170 2.137852 7.239006 47 H 10.810598 5.065863 13.112112 3.397103 10.964000 48 H 9.577569 5.880650 11.040677 3.397268 9.060409 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683073 4.930807 6.780146 6.161266 6.991090 34 H 6.904072 6.389496 8.132982 7.699863 8.489129 35 H 6.154068 4.566858 7.078234 5.745404 6.907986 36 H 7.641027 6.261818 8.679113 7.487942 8.616834 37 H 6.509840 5.479151 7.585259 6.717512 7.680361 38 H 6.877195 5.237897 7.731421 6.311387 7.489386 39 H 8.691698 6.901279 9.567391 7.968594 9.250518 40 H 11.114510 10.187378 12.340975 11.509890 12.527414 41 H 11.112882 9.373153 12.032939 10.440329 11.731624 42 H 9.171242 8.561787 10.321327 9.782314 10.604324 43 H 2.918823 4.306077 4.251700 5.305726 5.288017 44 H 9.808543 8.415126 10.570422 9.286730 10.334977 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306399 3.327113 0.000000 34 H 9.856674 2.570085 1.773806 0.000000 35 H 8.143561 3.051623 4.220267 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521312 1.771463 37 H 8.978663 2.481899 4.887174 4.824644 1.768657 38 H 8.657695 4.021543 2.529932 3.476781 3.440753 39 H 10.394499 4.259544 4.486746 4.652164 3.443397 40 H 13.879115 4.514131 6.118355 4.702426 6.482710 41 H 12.867564 5.747762 6.554958 6.208624 5.499041 42 H 11.900083 4.686924 3.637228 2.543453 6.701525 43 H 6.622181 5.159573 4.588956 5.145643 5.893026 44 H 11.350324 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839146 5.867991 6.892923 6.635770 46 H 4.588670 5.532926 4.465395 5.913561 3.687793 47 H 2.665194 8.940580 7.656433 8.957678 8.102576 48 H 2.666931 8.006110 6.663985 8.250469 5.947642 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028814 4.587621 2.402014 0.000000 40 H 5.014960 6.205170 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213500 6.991144 4.555044 5.339320 4.215649 43 H 6.831302 5.669611 6.558449 8.232412 9.326655 44 H 7.099119 8.263961 3.743658 4.595570 6.582395 45 H 7.974336 6.750567 7.385413 9.197520 11.157814 46 H 5.407400 4.835875 4.356403 5.888403 9.426288 47 H 9.672781 8.510437 8.749166 10.620541 13.244717 48 H 7.710278 7.102984 6.418278 7.943946 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129892 0.000000 43 H 10.389995 7.450776 0.000000 44 H 5.499780 4.153195 9.282436 0.000000 45 H 11.556350 9.167830 2.261203 10.224049 0.000000 46 H 8.355385 8.021493 4.768568 7.681414 4.279781 47 H 13.081441 11.122969 4.704108 11.483412 2.451530 48 H 10.377529 10.221784 6.322812 9.308851 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693197557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294868155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2245 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3142 619. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000383 -0.000003397 -0.000002004 2 9 0.000000183 -0.000003799 -0.000001379 3 9 0.000000387 -0.000000420 -0.000001666 4 8 -0.000000015 0.000001320 0.000000561 5 7 -0.000001005 -0.000001852 0.000003064 6 7 0.000000233 0.000000261 -0.000001277 7 7 -0.000000917 -0.000000176 0.000003997 8 7 -0.000001217 -0.000002471 0.000005130 9 7 -0.000000261 0.000005622 0.000001942 10 6 0.000000050 -0.000000369 -0.000000273 11 6 0.000000496 -0.000000690 -0.000002143 12 6 -0.000000341 -0.000002014 0.000001236 13 6 0.000000089 -0.000000449 -0.000000624 14 6 0.000000937 0.000001077 -0.000003465 15 6 0.000000493 -0.000001098 -0.000001870 16 6 0.000000245 -0.000002095 -0.000001269 17 6 0.000000156 0.000001315 -0.000000383 18 6 0.000000165 -0.000000554 -0.000001051 19 6 0.000000274 -0.000002156 -0.000001550 20 6 0.000000294 0.000001345 -0.000000757 21 6 -0.000001060 -0.000003349 0.000003244 22 6 0.000000200 -0.000002618 -0.000001318 23 6 0.000000323 -0.000000402 -0.000001272 24 6 0.000000162 0.000000759 -0.000000413 25 6 -0.000001488 -0.000000767 0.000004890 26 6 0.000000150 0.000000101 -0.000000274 27 6 0.000000116 0.000002696 0.000000040 28 6 -0.000000003 0.000001377 0.000000221 29 6 0.000000073 0.000003953 0.000000707 30 6 -0.000000048 0.000003290 0.000000810 31 6 -0.000000180 0.000004600 0.000001348 32 1 0.000000629 -0.000001997 -0.000002798 33 1 -0.000000488 -0.000001718 0.000001731 34 1 -0.000000306 -0.000003435 0.000000556 35 1 0.000000814 0.000002341 -0.000002788 36 1 0.000001013 0.000001357 -0.000003698 37 1 0.000001270 0.000000751 -0.000004816 38 1 -0.000000414 0.000001531 0.000001869 39 1 0.000000101 0.000002648 0.000000034 40 1 0.000000345 -0.000003505 -0.000001976 41 1 0.000000271 0.000002668 -0.000000606 42 1 -0.000000873 -0.000004618 0.000002654 43 1 0.000000187 -0.000003513 -0.000001308 44 1 -0.000001569 0.000000385 0.000006158 45 1 0.000000119 -0.000001396 -0.000000712 46 1 0.000000129 0.000003179 0.000000038 47 1 -0.000000063 0.000000832 0.000000343 48 1 -0.000000037 0.000005449 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006158 RMS 0.000001974 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 0.000000043 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= 3.91D-11 DEPred=-1.21D-11 R=-3.22D+00 Trust test=-3.22D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.65526348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.176078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591605 2.605002 2 9 0 -3.552945 -0.920469 1.743591 3 9 0 -6.929922 -0.948426 -1.487239 4 8 0 -0.781897 0.294417 -1.226487 5 7 0 -2.161060 1.985834 0.795438 6 7 0 1.557125 -1.052894 0.243440 7 7 0 -1.950197 2.721889 -0.316271 8 7 0 -3.767422 3.465812 0.787348 9 7 0 8.635620 0.817382 -1.739854 10 6 0 -1.499675 -0.194219 -0.122507 11 6 0 -0.867838 -1.558419 0.270550 12 6 0 -1.360725 0.809224 1.041902 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773107 -2.485082 -0.938213 15 6 0 0.485780 -1.379687 0.890910 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409840 -0.237380 -1.795167 18 6 0 2.648443 -0.944546 1.073023 19 6 0 -5.262025 -0.945832 0.152874 20 6 0 -4.739058 -0.419180 -2.150579 21 6 0 -3.254300 2.433109 1.428337 22 6 0 2.387834 -1.199241 2.391995 23 6 0 -5.642915 -0.770319 -1.165505 24 6 0 3.942552 -0.573191 0.491530 25 6 0 -2.938433 3.596717 -0.272027 26 6 0 5.117090 -0.565991 1.250334 27 6 0 4.007937 -0.215506 -0.858625 28 6 0 6.324077 -0.208052 0.682065 29 6 0 5.210739 0.143242 -1.437245 30 6 0 6.377872 0.149745 -0.668848 31 6 0 7.623603 0.518306 -1.260307 32 1 0 -1.528119 -1.995593 1.020876 33 1 0 -0.314393 1.100779 1.115778 34 1 0 -1.681953 0.381175 1.986603 35 1 0 -0.089568 -2.061798 -1.669587 36 1 0 -1.750880 -2.614193 -1.399436 37 1 0 -0.400399 -3.461561 -0.634119 38 1 0 -1.004132 1.236127 -1.314552 39 1 0 -2.679874 0.031773 -2.543814 40 1 0 -5.973354 -1.216779 0.917385 41 1 0 -5.075834 -0.292618 -3.168448 42 1 0 -3.625312 1.984699 2.334761 43 1 0 3.061754 -1.176694 3.230775 44 1 0 -3.056507 4.353975 -1.028573 45 1 0 5.093230 -0.849700 2.293132 46 1 0 3.098804 -0.222862 -1.441284 47 1 0 7.227959 -0.206419 1.273761 48 1 0 5.254355 0.419848 -2.480755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945814 3.359008 6.046697 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833577 7 N 5.861022 4.480916 6.296034 2.843596 1.349866 8 N 7.011077 4.494426 5.887330 4.798608 2.184217 9 N 9.332587 12.795141 15.667418 9.445986 11.151739 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167443 6.369389 2.794422 4.992099 15 C 1.745063 4.153221 7.799629 2.982113 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237583 9.914637 4.311613 5.638750 19 C 6.511298 2.334947 2.339200 4.848959 4.315500 20 C 7.345607 4.101551 2.349470 4.125808 4.594473 21 C 5.787849 3.381576 5.783214 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037024 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607281 11.057442 5.101445 6.625333 25 C 6.977948 4.984507 6.169850 4.057934 2.082963 26 C 4.699758 8.691286 12.360059 6.455462 7.725944 27 C 4.959938 8.027168 10.980396 4.830926 6.755616 28 C 6.070184 9.959414 13.450744 7.374951 8.764903 29 C 6.275321 9.383568 12.189746 5.998246 7.919813 30 C 6.752024 10.275521 13.378084 7.182909 8.855999 31 C 8.175698 11.662276 14.629009 8.408549 10.105412 32 H 2.792025 2.403773 6.047038 3.294182 4.037722 33 H 3.250911 3.868825 7.398659 2.520909 2.072708 34 H 3.180730 2.292148 6.432464 3.337899 2.055079 35 H 4.378753 4.994736 6.932770 2.495477 5.172112 36 H 4.823063 3.999344 5.441045 3.070643 5.113312 37 H 3.908745 4.695657 7.048286 3.821494 5.900650 38 H 5.136569 4.527648 6.317997 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325221 3.903605 40 H 6.927743 2.574645 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.645998 2.965590 5.842205 4.860510 2.124512 43 H 2.444681 6.784659 11.051939 6.066712 6.573449 44 H 7.932846 5.979223 6.582491 4.657578 3.120407 45 H 4.431689 8.663911 12.603855 6.943619 7.931461 46 H 4.881841 7.407823 10.055043 3.920912 6.127595 47 H 6.771004 10.814735 14.443659 8.405942 9.653416 48 H 7.094602 9.859517 12.301052 6.166462 8.256763 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585280 10.849574 12.931991 0.000000 10 C 3.196134 2.957060 4.400721 10.313262 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552306 2.418760 3.593668 10.376182 1.543390 13 C 4.629819 3.287480 4.147085 11.734630 1.526369 14 C 2.979505 5.374467 6.881615 10.003651 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497832 4.074248 4.237539 12.850932 2.558710 17 C 5.430628 3.615932 4.528894 12.091678 2.539367 18 C 1.375108 6.043209 7.790777 6.845653 4.381686 19 C 6.820592 4.963918 4.700957 14.136332 3.846561 20 C 6.765711 4.583530 4.966756 13.437998 3.828483 21 C 6.058548 2.197211 1.319333 12.410407 3.519471 22 C 2.308199 6.444259 7.888269 7.757176 4.737670 23 C 7.342041 5.152949 5.027516 14.378012 4.311168 24 C 2.445797 6.799602 8.708890 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993245 4.057533 26 C 3.731522 7.950532 9.767515 4.820270 6.767902 27 C 2.814648 6.664968 8.758855 4.822745 5.556628 28 C 4.861067 8.834298 10.739959 3.501491 7.865025 29 C 4.195752 7.693179 9.828309 3.503690 6.846319 30 C 5.051555 8.723357 10.772363 2.586546 7.903958 31 C 6.444538 9.869378 11.943037 1.159134 9.221523 32 H 3.318407 4.921458 5.907281 10.901195 2.133795 33 H 2.983599 2.711940 4.198173 9.398813 2.148316 34 H 3.948012 3.294560 3.911826 10.978573 2.193774 35 H 2.718300 5.308207 7.079380 9.188227 2.805300 36 H 4.009937 5.448554 6.768673 10.943992 2.747712 37 H 3.225475 6.382629 7.832363 10.058909 3.485065 38 H 3.771869 2.024621 4.126167 9.658211 1.926766 39 H 5.186275 3.568067 4.906326 11.371188 2.703085 40 H 7.562353 5.763750 5.177809 14.987357 4.705402 41 H 7.497676 5.195361 5.611244 13.830291 4.698548 42 H 6.360681 3.221403 2.146713 12.972879 3.912056 43 H 3.347149 7.273248 8.611669 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235981 4.891907 45 H 4.092257 8.317157 9.970065 5.620735 7.052048 46 H 2.429819 5.952278 8.106675 5.641594 4.783932 47 H 5.825499 9.764309 11.602598 3.480166 8.838626 48 H 4.822833 7.867017 10.067317 3.484238 7.180205 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858305 4.479688 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376084 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869307 5.811212 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167892 6.493157 24 C 4.915216 5.508060 6.981465 5.285539 3.572003 25 C 5.581861 3.462035 4.001977 6.490048 6.151606 26 C 6.145262 6.625462 8.270997 6.570165 4.715964 27 C 5.181856 5.786589 6.988450 5.292985 4.101436 28 C 7.329152 7.760188 9.367133 7.627593 5.958360 29 C 6.539213 7.055058 8.251945 6.554657 5.483143 30 C 7.503373 7.952828 9.363895 7.625704 6.284008 31 C 8.874732 9.279168 10.659618 8.923498 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747319 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879643 40 H 5.157656 5.039498 3.415598 5.665193 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750654 6.231082 5.504987 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436956 4.441599 4.785247 7.210741 7.007645 45 H 6.334624 6.780203 8.538489 6.894199 4.845174 46 H 4.521983 5.207573 6.144338 4.512473 3.688531 47 H 8.268994 8.651635 10.348434 8.608262 6.854203 48 H 6.997461 7.504666 8.500761 6.866466 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188876 6.810078 4.132192 4.811310 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707102 1.466546 9.218339 9.076057 25 C 4.522076 4.152407 7.324303 5.119997 4.785252 26 C 9.082691 9.060441 2.503790 10.443885 10.427436 27 C 8.062452 7.476697 2.472042 9.353539 8.844238 28 C 10.269843 10.044236 3.769026 11.621623 11.421970 29 C 9.376133 8.636398 3.748345 10.648631 9.991177 30 C 10.406909 9.859907 4.259135 11.720184 11.229663 31 C 11.747970 11.072217 5.686526 13.045313 12.430078 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600497 5.440116 5.705876 34 H 2.947705 4.203568 4.620010 4.235614 5.206029 35 H 4.577516 3.790577 4.033220 5.596522 4.954523 36 H 3.410555 2.925404 5.315526 4.185837 3.783055 37 H 4.577636 4.560713 4.306406 5.530249 5.511778 38 H 3.955557 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337457 4.694718 7.037931 4.003433 5.209352 43 H 7.533539 8.247662 2.209210 8.877616 9.507127 44 H 5.391187 4.668304 8.064582 5.860724 5.183907 45 H 9.207919 9.454699 2.733980 10.574557 10.798417 46 H 7.297939 6.518273 2.654316 8.542100 7.872339 47 H 11.200140 11.071677 4.642962 12.561959 12.449131 48 H 9.711867 8.716092 4.613208 10.926817 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855578 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213782 8.082024 0.000000 26 C 8.894181 3.025431 11.029766 1.398348 9.194410 27 C 8.061354 3.762845 9.671657 1.398261 7.945388 28 C 9.963831 4.404580 12.121821 2.416876 10.058859 29 C 9.225613 4.943089 10.895423 2.416971 8.927106 30 C 10.118827 5.206623 12.066172 2.792830 9.941460 31 C 11.367675 6.610791 13.329293 4.220241 11.045810 32 H 4.770652 4.224788 4.817998 5.677295 5.910543 33 H 3.242814 3.771054 6.090846 4.616648 3.878311 34 H 2.644687 4.384657 5.191430 5.897551 4.125513 35 H 6.310059 4.835077 5.723782 4.810859 6.487526 36 H 5.977610 5.788436 4.313066 6.336923 6.423140 37 H 6.866266 4.695711 5.916852 5.335821 7.509462 38 H 3.744257 5.583452 5.056318 5.568235 3.225021 39 H 4.677004 7.180478 3.364922 7.309980 4.235174 40 H 4.579958 8.490244 2.155678 9.945891 5.813363 41 H 5.646061 9.351301 2.135780 9.736809 5.299497 42 H 1.077184 6.804313 4.890062 8.198346 3.140979 43 H 7.494797 1.076210 9.760312 2.939980 8.429550 44 H 3.124942 8.495843 5.741659 8.693360 1.076915 45 H 9.011435 2.729675 11.279774 2.155525 9.531961 46 H 7.459948 4.019057 8.763185 2.137852 7.239100 47 H 10.810585 5.065861 13.112109 3.397103 10.963979 48 H 9.577653 5.880653 11.040692 3.397268 9.060506 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683066 4.930863 6.780149 6.161322 6.991121 34 H 6.904071 6.389538 8.132989 7.699906 8.489155 35 H 6.154077 4.566836 7.078239 5.745384 6.907979 36 H 7.641035 6.261800 8.679117 7.487925 8.616827 37 H 6.509852 5.479115 7.585264 6.717476 7.680345 38 H 6.877182 5.237933 7.731414 6.311424 7.489402 39 H 8.691693 6.901291 9.567389 7.968607 9.250523 40 H 11.114510 10.187391 12.340977 11.509904 12.527423 41 H 11.112879 9.373160 12.032937 10.440337 11.731627 42 H 9.171238 8.561841 10.321332 9.782372 10.604359 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808526 8.415189 10.570417 9.286799 10.335011 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306433 3.327109 0.000000 34 H 9.856703 2.570082 1.773805 0.000000 35 H 8.143552 3.051623 4.220271 4.676700 0.000000 36 H 9.884980 2.508026 4.710712 4.521309 1.771463 37 H 8.978645 2.481899 4.887175 4.824643 1.768657 38 H 8.657714 4.021543 2.529933 3.476781 3.440754 39 H 10.394505 4.259550 4.486745 4.652161 3.443399 40 H 13.879125 4.514131 6.118356 4.702426 6.482702 41 H 12.867568 5.747768 6.554957 6.208621 5.499039 42 H 11.900123 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159572 4.588950 5.145646 5.893028 44 H 11.350366 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867957 6.892904 6.635791 46 H 4.588670 5.532922 4.465479 5.913620 3.687753 47 H 2.665194 8.940582 7.656422 8.957675 8.102587 48 H 2.666931 8.006106 6.664058 8.250524 5.947611 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028822 4.587627 2.402013 0.000000 40 H 5.014949 6.205162 5.974234 4.938198 0.000000 41 H 4.424300 6.190696 4.727870 2.497203 4.284116 42 H 6.213496 6.991142 4.555045 5.339314 4.215652 43 H 6.831303 5.669614 6.558439 8.232409 9.326659 44 H 7.099124 8.263965 3.743662 4.595568 6.582406 45 H 7.974355 6.750599 7.385383 9.197510 11.157810 46 H 5.407370 4.835815 4.356465 5.888423 9.426306 47 H 9.672792 8.510452 8.749149 10.620535 13.244716 48 H 7.710251 7.102932 6.418333 7.943964 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129886 0.000000 43 H 10.389994 7.450779 0.000000 44 H 5.499780 4.153195 9.282428 0.000000 45 H 11.556343 9.167799 2.261194 10.224000 0.000000 46 H 8.355397 8.021570 4.768574 7.681511 4.279781 47 H 13.081436 11.122959 4.704105 11.483387 2.451529 48 H 10.377541 10.221862 6.322817 9.308954 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685310722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286981416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3376 3182. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1297 384. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000351 -0.000003511 -0.000002138 2 9 0.000000176 -0.000003792 -0.000001415 3 9 0.000000419 -0.000000414 -0.000001649 4 8 -0.000000120 0.000001612 0.000000496 5 7 -0.000000597 -0.000002029 0.000002621 6 7 0.000000418 0.000000170 -0.000001203 7 7 -0.000001137 -0.000000353 0.000003870 8 7 -0.000001500 -0.000002524 0.000004571 9 7 -0.000000188 0.000005678 0.000001842 10 6 0.000000025 -0.000000384 -0.000000167 11 6 0.000000537 -0.000000718 -0.000002106 12 6 -0.000000470 -0.000001965 0.000001204 13 6 0.000000177 -0.000000347 -0.000000599 14 6 0.000000928 0.000001031 -0.000003433 15 6 0.000000329 -0.000001091 -0.000001712 16 6 0.000000181 -0.000002085 -0.000001098 17 6 0.000000174 0.000001313 -0.000000431 18 6 0.000000301 -0.000000561 -0.000000995 19 6 0.000000327 -0.000002142 -0.000001525 20 6 0.000000223 0.000001326 -0.000000759 21 6 -0.000000990 -0.000003120 0.000003586 22 6 0.000000292 -0.000002481 -0.000001494 23 6 0.000000309 -0.000000403 -0.000001372 24 6 0.000000105 0.000000722 -0.000000396 25 6 -0.000001209 -0.000000606 0.000005304 26 6 0.000000028 0.000000074 -0.000000364 27 6 0.000000078 0.000002694 0.000000179 28 6 -0.000000012 0.000001307 0.000000328 29 6 -0.000000075 0.000003970 0.000000699 30 6 -0.000000054 0.000003289 0.000000778 31 6 -0.000000112 0.000004586 0.000001449 32 1 0.000000620 -0.000002042 -0.000002800 33 1 -0.000000548 -0.000001702 0.000001686 34 1 -0.000000313 -0.000003482 0.000000618 35 1 0.000000837 0.000002361 -0.000002806 36 1 0.000001009 0.000001356 -0.000003692 37 1 0.000001272 0.000000765 -0.000004821 38 1 -0.000000395 0.000001485 0.000001844 39 1 0.000000130 0.000002653 0.000000015 40 1 0.000000343 -0.000003499 -0.000001977 41 1 0.000000281 0.000002664 -0.000000590 42 1 -0.000000968 -0.000004719 0.000002854 43 1 0.000000175 -0.000003482 -0.000001333 44 1 -0.000001568 0.000000308 0.000006199 45 1 0.000000122 -0.000001429 -0.000000730 46 1 0.000000148 0.000003208 0.000000044 47 1 -0.000000036 0.000000821 0.000000328 48 1 -0.000000023 0.000005489 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001975 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 0.000000044 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= -2.27D-11 DEPred=-1.18D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.78269823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 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0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.247741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591624 2.605004 2 9 0 -3.552941 -0.920444 1.743600 3 9 0 -6.929927 -0.948420 -1.487221 4 8 0 -0.781896 0.294399 -1.226497 5 7 0 -2.161044 1.985836 0.795418 6 7 0 1.557122 -1.052901 0.243444 7 7 0 -1.950184 2.721879 -0.316299 8 7 0 -3.767402 3.465819 0.787321 9 7 0 8.635603 0.817430 -1.739843 10 6 0 -1.499673 -0.194227 -0.122511 11 6 0 -0.867841 -1.558427 0.270554 12 6 0 -1.360714 0.809225 1.041890 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485097 -0.938203 15 6 0 0.485777 -1.379697 0.890914 16 6 0 -3.928623 -0.755492 0.453839 17 6 0 -3.409842 -0.237397 -1.795166 18 6 0 2.648440 -0.944556 1.073027 19 6 0 -5.262026 -0.945816 0.152888 20 6 0 -4.739061 -0.419194 -2.150573 21 6 0 -3.254279 2.433121 1.428319 22 6 0 2.387833 -1.199257 2.391998 23 6 0 -5.642919 -0.770316 -1.165492 24 6 0 3.942547 -0.573193 0.491535 25 6 0 -2.938416 3.596712 -0.272058 26 6 0 5.117094 -0.566044 1.250325 27 6 0 4.007920 -0.215447 -0.858605 28 6 0 6.324078 -0.208092 0.682058 29 6 0 5.210719 0.143314 -1.437222 30 6 0 6.377861 0.149768 -0.668839 31 6 0 7.623589 0.518342 -1.260296 32 1 0 -1.528125 -1.995594 1.020882 33 1 0 -0.314380 1.100775 1.115757 34 1 0 -1.681939 0.381184 1.986595 35 1 0 -0.089571 -2.061820 -1.669579 36 1 0 -1.750886 -2.614207 -1.399426 37 1 0 -0.400409 -3.461576 -0.634103 38 1 0 -1.004129 1.236109 -1.314569 39 1 0 -2.679876 0.031744 -2.543818 40 1 0 -5.973355 -1.216750 0.917404 41 1 0 -5.075840 -0.292642 -3.168442 42 1 0 -3.625290 1.984721 2.334748 43 1 0 3.061753 -1.176709 3.230777 44 1 0 -3.056490 4.353963 -1.028612 45 1 0 5.093244 -0.849805 2.293109 46 1 0 3.098779 -0.222766 -1.441253 47 1 0 7.227968 -0.206499 1.273742 48 1 0 5.254326 0.419968 -2.480720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046697 2.975088 0.000000 6 N 2.557870 5.327359 8.662339 3.073589 4.833565 7 N 5.861037 4.480908 6.296031 2.843592 1.349866 8 N 7.011089 4.494416 5.887327 4.798606 2.184217 9 N 9.332586 12.795124 15.667411 9.445972 11.151696 10 C 3.792998 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549700 2.879238 6.364107 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167452 6.369393 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282708 16 C 5.203666 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237578 9.914636 4.311615 5.638741 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787860 3.381568 5.783215 4.211277 1.340071 22 C 1.711849 5.982554 10.096133 5.037032 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607272 11.057439 5.101442 6.625315 25 C 6.977963 4.984498 6.169847 4.057931 2.082963 26 C 4.699758 8.691285 12.360060 6.455470 7.725952 27 C 4.959936 8.027148 10.980387 4.830903 6.755557 28 C 6.070184 9.959409 13.450744 7.374954 8.764900 29 C 6.275319 9.383547 12.189736 5.998222 7.919752 30 C 6.752023 10.275508 13.378079 7.182898 8.855964 31 C 8.175697 11.662261 14.629003 8.408536 10.105372 32 H 2.792024 2.403778 6.047034 3.294183 4.037723 33 H 3.250930 3.868823 7.398659 2.520907 2.072708 34 H 3.180738 2.292146 6.432466 3.337899 2.055079 35 H 4.378748 4.994743 6.932776 2.495476 5.172111 36 H 4.823059 3.999356 5.441050 3.070640 5.113312 37 H 3.908735 4.695666 7.048288 3.821493 5.900649 38 H 5.136583 4.527644 6.317995 0.971577 2.520435 39 H 6.388162 4.477818 4.487767 2.325220 3.903609 40 H 6.927742 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422147 42 H 5.646007 2.965582 5.842208 4.860509 2.124513 43 H 2.444682 6.784656 11.051936 6.066720 6.573452 44 H 7.932861 5.979214 6.582485 4.657574 3.120406 45 H 4.431690 8.663917 12.603859 6.943637 7.931496 46 H 4.881838 7.407795 10.055030 3.920870 6.127508 47 H 6.771005 10.814735 14.443661 8.405951 9.653428 48 H 7.094600 9.859490 12.301039 6.166427 8.256679 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004655 2.252489 0.000000 9 N 7.585279 10.849529 12.931940 0.000000 10 C 3.196129 2.957057 4.400719 10.313246 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552294 2.418759 3.593668 10.376149 1.543390 13 C 4.629816 3.287476 4.147082 11.734618 1.526369 14 C 2.979508 5.374464 6.881614 10.003662 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074242 4.237531 12.850919 2.558710 17 C 5.430626 3.615932 4.528895 12.091669 2.539366 18 C 1.375108 6.043204 7.790768 6.845652 4.381683 19 C 6.820590 4.963912 4.700950 14.136320 3.846561 20 C 6.765710 4.583529 4.966757 13.437991 3.828483 21 C 6.058536 2.197211 1.319333 12.410359 3.519470 22 C 2.308199 6.444266 7.888272 7.757175 4.737672 23 C 7.342039 5.152945 5.027513 14.378004 4.311168 24 C 2.445796 6.799586 8.708870 5.379373 5.489847 25 C 6.488027 1.320565 1.351530 11.993195 4.057531 26 C 3.731520 7.950545 9.767526 4.820271 6.767905 27 C 2.814649 6.664906 8.758791 4.822745 5.556605 28 C 4.861065 8.834300 10.739957 3.501492 7.865024 29 C 4.195753 7.693113 9.828239 3.503690 6.846296 30 C 5.051554 8.723324 10.772324 2.586546 7.903946 31 C 6.444538 9.869338 11.942991 1.159134 9.221509 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983584 2.711940 4.198174 9.398773 2.148315 34 H 3.947999 3.294560 3.911826 10.978540 2.193775 35 H 2.718303 5.308203 7.079378 9.188236 2.805300 36 H 4.009939 5.448550 6.768672 10.944001 2.747713 37 H 3.225482 6.382626 7.832362 10.058930 3.485065 38 H 3.771866 2.024617 4.126164 9.658188 1.926766 39 H 5.186273 3.568069 4.906330 11.371180 2.703085 40 H 7.562351 5.763743 5.177800 14.987345 4.705402 41 H 7.497675 5.195362 5.611248 13.830286 4.698548 42 H 6.360668 3.221403 2.146714 12.972832 3.912057 43 H 3.347148 7.273256 8.611673 7.729906 5.745992 44 H 7.220645 2.096426 2.142850 12.235929 4.891904 45 H 4.092253 8.317199 9.970108 5.620737 7.052060 46 H 2.429822 5.952183 8.106580 5.641594 4.783896 47 H 5.825496 9.764328 11.602616 3.480167 8.838631 48 H 4.822835 7.866923 10.067218 3.484237 7.180174 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858311 4.479688 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430218 5.995456 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167896 6.493155 24 C 4.915216 5.508043 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001974 6.490045 6.151605 26 C 6.145260 6.625467 8.270999 6.570157 4.715963 27 C 5.181856 5.786541 6.988434 5.293007 4.101437 28 C 7.329150 7.760183 9.367132 7.627589 5.958358 29 C 6.539214 7.055010 8.251927 6.554678 5.483143 30 C 7.503372 7.952800 9.363885 7.625713 6.284007 31 C 8.874731 9.279137 10.659607 8.923508 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157845 2.616018 34 H 2.714709 1.085759 2.893528 4.194757 3.000036 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164087 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731811 39 H 3.705780 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039497 3.415598 5.665201 6.461242 41 H 5.579978 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750655 6.231084 5.504983 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334619 6.780228 8.538498 6.894178 4.845171 46 H 4.521985 5.207502 6.144312 4.512510 3.688532 47 H 8.268991 8.651642 10.348438 8.608252 6.854202 48 H 6.997463 7.504602 8.500737 6.866497 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188880 6.810068 4.132189 4.811314 22 C 6.622009 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522069 4.152407 7.324297 5.119990 4.785253 26 C 9.082692 9.060445 2.503789 10.443885 10.427439 27 C 8.062436 7.476685 2.472041 9.353526 8.844228 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376116 8.636384 3.748344 10.648617 9.991167 30 C 10.406898 9.859901 4.259134 11.720175 11.229658 31 C 11.747959 11.072210 5.686526 13.045303 12.430073 32 H 2.760758 3.816050 4.307098 3.974603 4.780510 33 H 4.116627 4.454892 3.600488 5.440115 5.705876 34 H 2.947705 4.203570 4.619998 4.235615 5.206031 35 H 4.577523 3.790579 4.033221 5.596529 4.954527 36 H 3.410565 2.925401 5.315527 4.185847 3.783054 37 H 4.577642 4.560711 4.306410 5.530255 5.511776 38 H 3.955554 2.861756 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337454 4.694722 7.037919 4.003432 5.209357 43 H 7.533537 8.247663 2.209210 8.877613 9.507127 44 H 5.391178 4.668302 8.064578 5.860715 5.183905 45 H 9.207926 9.454707 2.733979 10.574562 10.798424 46 H 7.297915 6.518253 2.654315 8.542081 7.872323 47 H 11.200141 11.071682 4.642961 12.561960 12.449135 48 H 9.711844 8.716073 4.613208 10.926798 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855558 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213779 8.082006 0.000000 26 C 8.894187 3.025433 11.029768 1.398347 9.194424 27 C 8.061294 3.762842 9.671646 1.398261 7.945324 28 C 9.963827 4.404580 12.121821 2.416876 10.058860 29 C 9.225548 4.943087 10.895412 2.416971 8.927036 30 C 10.118790 5.206622 12.066166 2.792830 9.941422 31 C 11.367632 6.610789 13.329286 4.220241 11.045765 32 H 4.770654 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771060 6.090846 4.616628 3.878311 34 H 2.644687 4.384654 5.191432 5.897532 4.125514 35 H 6.310059 4.835075 5.723788 4.810862 6.487523 36 H 5.977613 5.788434 4.313071 6.336927 6.423138 37 H 6.866266 4.695708 5.916854 5.335830 7.509460 38 H 3.744255 5.583462 5.056316 5.568230 3.225018 39 H 4.677010 7.180481 3.364923 7.309979 4.235178 40 H 4.579953 8.490241 2.155678 9.945885 5.813355 41 H 5.646067 9.351302 2.135780 9.736808 5.299499 42 H 1.077185 6.804311 4.890066 8.198324 3.140979 43 H 7.494798 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495850 5.741653 8.693344 1.076914 45 H 9.011471 2.729678 11.279779 2.155525 9.532006 46 H 7.459861 4.019053 8.763169 2.137852 7.239002 47 H 10.810596 5.065863 13.112112 3.397103 10.963999 48 H 9.577564 5.880650 11.040677 3.397268 9.060404 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683072 4.930804 6.780144 6.161263 6.991087 34 H 6.904070 6.389493 8.132981 7.699860 8.489126 35 H 6.154068 4.566859 7.078234 5.745406 6.907987 36 H 7.641028 6.261819 8.679113 7.487943 8.616835 37 H 6.509840 5.479153 7.585260 6.717514 7.680362 38 H 6.877195 5.237896 7.731420 6.311385 7.489385 39 H 8.691698 6.901279 9.567391 7.968594 9.250517 40 H 11.114509 10.187378 12.340974 11.509889 12.527413 41 H 11.112882 9.373152 12.032939 10.440329 11.731624 42 H 9.171241 8.561784 10.321325 9.782311 10.604321 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415123 10.570421 9.286726 10.334974 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306396 3.327113 0.000000 34 H 9.856671 2.570085 1.773806 0.000000 35 H 8.143562 3.051623 4.220266 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521312 1.771463 37 H 8.978665 2.481899 4.887173 4.824644 1.768657 38 H 8.657694 4.021543 2.529932 3.476781 3.440753 39 H 10.394498 4.259544 4.486746 4.652164 3.443397 40 H 13.879114 4.514131 6.118355 4.702427 6.482710 41 H 12.867564 5.747761 6.554958 6.208624 5.499041 42 H 11.900080 4.686924 3.637227 2.543453 6.701525 43 H 6.622181 5.159573 4.588956 5.145643 5.893026 44 H 11.350320 6.844940 4.764527 5.173377 7.097585 45 H 4.571779 6.839146 5.867991 6.892923 6.635770 46 H 4.588670 5.532926 4.465391 5.913558 3.687795 47 H 2.665194 8.940580 7.656431 8.957677 8.102576 48 H 2.666931 8.006110 6.663981 8.250466 5.947644 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028813 4.587621 2.402015 0.000000 40 H 5.014961 6.205171 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213501 6.991144 4.555044 5.339320 4.215649 43 H 6.831301 5.669611 6.558450 8.232412 9.326654 44 H 7.099119 8.263961 3.743658 4.595570 6.582395 45 H 7.974336 6.750566 7.385413 9.197520 11.157814 46 H 5.407402 4.835877 4.356400 5.888402 9.426287 47 H 9.672781 8.510437 8.749166 10.620541 13.244716 48 H 7.710280 7.102986 6.418275 7.943945 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129892 0.000000 43 H 10.389995 7.450776 0.000000 44 H 5.499780 4.153195 9.282436 0.000000 45 H 11.556350 9.167830 2.261203 10.224050 0.000000 46 H 8.355385 8.021489 4.768568 7.681410 4.279781 47 H 13.081441 11.122967 4.704108 11.483411 2.451530 48 H 10.377529 10.221780 6.322812 9.308846 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693601335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295271935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000395 -0.000003407 -0.000002003 2 9 0.000000193 -0.000003799 -0.000001370 3 9 0.000000397 -0.000000417 -0.000001664 4 8 -0.000000021 0.000001307 0.000000549 5 7 -0.000001054 -0.000001807 0.000003064 6 7 0.000000241 0.000000280 -0.000001289 7 7 -0.000000896 -0.000000170 0.000003957 8 7 -0.000001229 -0.000002498 0.000005160 9 7 -0.000000259 0.000005621 0.000001944 10 6 0.000000067 -0.000000368 -0.000000286 11 6 0.000000489 -0.000000693 -0.000002146 12 6 -0.000000338 -0.000002020 0.000001239 13 6 0.000000106 -0.000000448 -0.000000622 14 6 0.000000936 0.000001083 -0.000003462 15 6 0.000000478 -0.000001101 -0.000001861 16 6 0.000000230 -0.000002092 -0.000001272 17 6 0.000000156 0.000001317 -0.000000389 18 6 0.000000183 -0.000000577 -0.000001043 19 6 0.000000261 -0.000002154 -0.000001570 20 6 0.000000287 0.000001343 -0.000000751 21 6 -0.000001074 -0.000003351 0.000003259 22 6 0.000000189 -0.000002599 -0.000001309 23 6 0.000000330 -0.000000408 -0.000001255 24 6 0.000000172 0.000000758 -0.000000412 25 6 -0.000001448 -0.000000791 0.000004900 26 6 0.000000132 0.000000100 -0.000000271 27 6 0.000000115 0.000002691 0.000000052 28 6 -0.000000007 0.000001375 0.000000221 29 6 0.000000080 0.000003955 0.000000706 30 6 -0.000000044 0.000003295 0.000000801 31 6 -0.000000186 0.000004599 0.000001344 32 1 0.000000629 -0.000002000 -0.000002796 33 1 -0.000000485 -0.000001722 0.000001731 34 1 -0.000000314 -0.000003431 0.000000564 35 1 0.000000814 0.000002342 -0.000002788 36 1 0.000001011 0.000001357 -0.000003701 37 1 0.000001269 0.000000749 -0.000004815 38 1 -0.000000416 0.000001536 0.000001865 39 1 0.000000104 0.000002651 0.000000033 40 1 0.000000350 -0.000003504 -0.000001979 41 1 0.000000272 0.000002668 -0.000000605 42 1 -0.000000875 -0.000004614 0.000002653 43 1 0.000000178 -0.000003511 -0.000001318 44 1 -0.000001569 0.000000390 0.000006151 45 1 0.000000120 -0.000001394 -0.000000718 46 1 0.000000124 0.000003179 0.000000036 47 1 -0.000000058 0.000000832 0.000000347 48 1 -0.000000037 0.000005448 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006151 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000045 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= -1.50D-11 DEPred=-1.25D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.82480399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.265257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591605 2.605002 2 9 0 -3.552945 -0.920469 1.743591 3 9 0 -6.929922 -0.948426 -1.487239 4 8 0 -0.781897 0.294418 -1.226487 5 7 0 -2.161060 1.985834 0.795438 6 7 0 1.557125 -1.052894 0.243440 7 7 0 -1.950197 2.721889 -0.316271 8 7 0 -3.767423 3.465812 0.787348 9 7 0 8.635620 0.817381 -1.739855 10 6 0 -1.499675 -0.194219 -0.122507 11 6 0 -0.867838 -1.558418 0.270550 12 6 0 -1.360726 0.809224 1.041902 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773107 -2.485082 -0.938213 15 6 0 0.485780 -1.379686 0.890910 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409840 -0.237380 -1.795167 18 6 0 2.648443 -0.944546 1.073023 19 6 0 -5.262025 -0.945832 0.152873 20 6 0 -4.739058 -0.419180 -2.150580 21 6 0 -3.254300 2.433108 1.428337 22 6 0 2.387834 -1.199240 2.391995 23 6 0 -5.642915 -0.770319 -1.165505 24 6 0 3.942552 -0.573191 0.491530 25 6 0 -2.938434 3.596717 -0.272026 26 6 0 5.117090 -0.565991 1.250334 27 6 0 4.007937 -0.215506 -0.858625 28 6 0 6.324077 -0.208052 0.682065 29 6 0 5.210739 0.143242 -1.437245 30 6 0 6.377872 0.149745 -0.668848 31 6 0 7.623603 0.518305 -1.260307 32 1 0 -1.528119 -1.995593 1.020876 33 1 0 -0.314394 1.100779 1.115778 34 1 0 -1.681954 0.381175 1.986603 35 1 0 -0.089568 -2.061797 -1.669587 36 1 0 -1.750880 -2.614192 -1.399436 37 1 0 -0.400399 -3.461561 -0.634119 38 1 0 -1.004132 1.236128 -1.314552 39 1 0 -2.679873 0.031773 -2.543814 40 1 0 -5.973354 -1.216780 0.917385 41 1 0 -5.075834 -0.292618 -3.168448 42 1 0 -3.625313 1.984699 2.334761 43 1 0 3.061754 -1.176694 3.230775 44 1 0 -3.056507 4.353976 -1.028573 45 1 0 5.093231 -0.849699 2.293133 46 1 0 3.098804 -0.222862 -1.441284 47 1 0 7.227959 -0.206419 1.273761 48 1 0 5.254356 0.419847 -2.480755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945814 3.359008 6.046697 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833578 7 N 5.861022 4.480916 6.296034 2.843596 1.349866 8 N 7.011077 4.494426 5.887329 4.798608 2.184217 9 N 9.332587 12.795141 15.667418 9.445986 11.151740 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167443 6.369389 2.794422 4.992099 15 C 1.745063 4.153221 7.799629 2.982113 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237583 9.914637 4.311613 5.638750 19 C 6.511298 2.334947 2.339200 4.848959 4.315500 20 C 7.345607 4.101550 2.349470 4.125808 4.594473 21 C 5.787849 3.381576 5.783214 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037024 5.778073 23 C 7.454660 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607281 11.057442 5.101445 6.625334 25 C 6.977949 4.984507 6.169850 4.057934 2.082963 26 C 4.699758 8.691286 12.360059 6.455462 7.725944 27 C 4.959938 8.027168 10.980396 4.830926 6.755616 28 C 6.070184 9.959414 13.450744 7.374951 8.764904 29 C 6.275321 9.383568 12.189745 5.998246 7.919814 30 C 6.752024 10.275521 13.378084 7.182909 8.855999 31 C 8.175698 11.662276 14.629008 8.408549 10.105413 32 H 2.792025 2.403773 6.047038 3.294182 4.037722 33 H 3.250911 3.868825 7.398659 2.520909 2.072708 34 H 3.180730 2.292147 6.432464 3.337899 2.055078 35 H 4.378753 4.994736 6.932769 2.495477 5.172113 36 H 4.823063 3.999344 5.441044 3.070644 5.113312 37 H 3.908745 4.695657 7.048286 3.821494 5.900650 38 H 5.136569 4.527648 6.317997 0.971577 2.520437 39 H 6.388159 4.477819 4.487767 2.325220 3.903604 40 H 6.927743 2.574645 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.645999 2.965590 5.842204 4.860510 2.124512 43 H 2.444681 6.784659 11.051939 6.066712 6.573449 44 H 7.932846 5.979223 6.582491 4.657578 3.120407 45 H 4.431689 8.663911 12.603855 6.943619 7.931461 46 H 4.881841 7.407823 10.055043 3.920912 6.127596 47 H 6.771004 10.814735 14.443659 8.405942 9.653416 48 H 7.094602 9.859517 12.301051 6.166463 8.256764 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849575 12.931992 0.000000 10 C 3.196134 2.957060 4.400721 10.313262 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552307 2.418760 3.593668 10.376183 1.543390 13 C 4.629819 3.287481 4.147085 11.734630 1.526369 14 C 2.979505 5.374468 6.881615 10.003651 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497832 4.074248 4.237539 12.850932 2.558710 17 C 5.430628 3.615932 4.528894 12.091678 2.539367 18 C 1.375108 6.043209 7.790777 6.845653 4.381686 19 C 6.820592 4.963918 4.700957 14.136332 3.846561 20 C 6.765711 4.583530 4.966755 13.437998 3.828483 21 C 6.058549 2.197211 1.319333 12.410408 3.519471 22 C 2.308199 6.444259 7.888269 7.757176 4.737670 23 C 7.342041 5.152949 5.027515 14.378012 4.311168 24 C 2.445797 6.799602 8.708890 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993246 4.057533 26 C 3.731522 7.950532 9.767516 4.820270 6.767902 27 C 2.814648 6.664968 8.758856 4.822745 5.556628 28 C 4.861067 8.834299 10.739959 3.501491 7.865025 29 C 4.195752 7.693180 9.828310 3.503690 6.846319 30 C 5.051555 8.723358 10.772364 2.586546 7.903958 31 C 6.444538 9.869379 11.943038 1.159134 9.221523 32 H 3.318407 4.921458 5.907280 10.901195 2.133795 33 H 2.983599 2.711940 4.198173 9.398814 2.148316 34 H 3.948012 3.294560 3.911826 10.978574 2.193774 35 H 2.718300 5.308207 7.079379 9.188227 2.805300 36 H 4.009937 5.448554 6.768672 10.943992 2.747712 37 H 3.225475 6.382629 7.832363 10.058908 3.485065 38 H 3.771869 2.024621 4.126167 9.658211 1.926766 39 H 5.186275 3.568067 4.906326 11.371188 2.703085 40 H 7.562353 5.763750 5.177809 14.987357 4.705402 41 H 7.497676 5.195361 5.611244 13.830291 4.698548 42 H 6.360681 3.221403 2.146713 12.972880 3.912056 43 H 3.347149 7.273248 8.611670 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235982 4.891907 45 H 4.092257 8.317157 9.970065 5.620735 7.052048 46 H 2.429819 5.952279 8.106676 5.641594 4.783932 47 H 5.825499 9.764309 11.602599 3.480166 8.838626 48 H 4.822833 7.867018 10.067318 3.484238 7.180205 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858304 4.479688 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376084 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869306 5.811212 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367908 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167892 6.493157 24 C 4.915216 5.508061 6.981465 5.285539 3.572003 25 C 5.581861 3.462035 4.001977 6.490048 6.151606 26 C 6.145262 6.625463 8.270997 6.570165 4.715964 27 C 5.181856 5.786589 6.988450 5.292984 4.101436 28 C 7.329152 7.760188 9.367133 7.627593 5.958360 29 C 6.539213 7.055059 8.251945 6.554657 5.483143 30 C 7.503373 7.952828 9.363895 7.625704 6.284008 31 C 8.874732 9.279168 10.659618 8.923498 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893526 4.194756 3.000041 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747319 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879643 40 H 5.157656 5.039498 3.415598 5.665193 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750653 6.231082 5.504987 43 H 4.934606 5.319150 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785247 7.210741 7.007645 45 H 6.334624 6.780203 8.538489 6.894199 4.845174 46 H 4.521983 5.207573 6.144338 4.512473 3.688531 47 H 8.268994 8.651635 10.348434 8.608262 6.854203 48 H 6.997461 7.504667 8.500761 6.866465 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188876 6.810079 4.132191 4.811310 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707102 1.466546 9.218339 9.076057 25 C 4.522077 4.152407 7.324303 5.119997 4.785252 26 C 9.082691 9.060441 2.503790 10.443885 10.427436 27 C 8.062452 7.476697 2.472042 9.353539 8.844238 28 C 10.269843 10.044236 3.769026 11.621623 11.421970 29 C 9.376133 8.636398 3.748345 10.648631 9.991177 30 C 10.406909 9.859907 4.259135 11.720184 11.229663 31 C 11.747970 11.072217 5.686526 13.045313 12.430078 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600498 5.440115 5.705876 34 H 2.947704 4.203568 4.620011 4.235613 5.206028 35 H 4.577516 3.790577 4.033220 5.596521 4.954523 36 H 3.410555 2.925404 5.315526 4.185837 3.783055 37 H 4.577635 4.560713 4.306406 5.530249 5.511777 38 H 3.955557 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337456 4.694717 7.037931 4.003432 5.209351 43 H 7.533539 8.247662 2.209210 8.877616 9.507127 44 H 5.391187 4.668304 8.064583 5.860724 5.183907 45 H 9.207919 9.454699 2.733980 10.574557 10.798417 46 H 7.297939 6.518273 2.654316 8.542100 7.872339 47 H 11.200140 11.071677 4.642962 12.561959 12.449131 48 H 9.711867 8.716092 4.613208 10.926817 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855579 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213782 8.082024 0.000000 26 C 8.894181 3.025431 11.029766 1.398348 9.194410 27 C 8.061355 3.762845 9.671657 1.398261 7.945389 28 C 9.963832 4.404580 12.121821 2.416876 10.058859 29 C 9.225614 4.943089 10.895423 2.416971 8.927107 30 C 10.118828 5.206623 12.066172 2.792830 9.941460 31 C 11.367676 6.610791 13.329293 4.220241 11.045811 32 H 4.770652 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771055 6.090846 4.616649 3.878311 34 H 2.644686 4.384658 5.191430 5.897552 4.125513 35 H 6.310059 4.835077 5.723782 4.810859 6.487526 36 H 5.977610 5.788436 4.313065 6.336923 6.423140 37 H 6.866266 4.695711 5.916852 5.335821 7.509462 38 H 3.744257 5.583452 5.056318 5.568235 3.225022 39 H 4.677004 7.180478 3.364922 7.309980 4.235174 40 H 4.579958 8.490245 2.155678 9.945891 5.813363 41 H 5.646061 9.351301 2.135780 9.736809 5.299497 42 H 1.077184 6.804314 4.890062 8.198346 3.140979 43 H 7.494798 1.076210 9.760312 2.939980 8.429550 44 H 3.124942 8.495843 5.741659 8.693360 1.076915 45 H 9.011435 2.729675 11.279774 2.155525 9.531961 46 H 7.459949 4.019057 8.763185 2.137852 7.239101 47 H 10.810585 5.065861 13.112109 3.397103 10.963979 48 H 9.577654 5.880653 11.040692 3.397268 9.060507 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364349 33 H 5.683066 4.930864 6.780150 6.161323 6.991121 34 H 6.904072 6.389539 8.132990 7.699906 8.489156 35 H 6.154077 4.566836 7.078239 5.745384 6.907979 36 H 7.641035 6.261800 8.679117 7.487924 8.616827 37 H 6.509852 5.479115 7.585264 6.717476 7.680344 38 H 6.877182 5.237933 7.731414 6.311424 7.489402 39 H 8.691693 6.901291 9.567389 7.968606 9.250523 40 H 11.114510 10.187391 12.340977 11.509904 12.527423 41 H 11.112879 9.373160 12.032937 10.440337 11.731627 42 H 9.171239 8.561842 10.321333 9.782373 10.604360 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808526 8.415190 10.570417 9.286800 10.335012 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306434 3.327109 0.000000 34 H 9.856704 2.570081 1.773805 0.000000 35 H 8.143552 3.051623 4.220272 4.676700 0.000000 36 H 9.884980 2.508026 4.710712 4.521309 1.771463 37 H 8.978644 2.481899 4.887175 4.824643 1.768657 38 H 8.657714 4.021543 2.529933 3.476781 3.440754 39 H 10.394505 4.259550 4.486745 4.652161 3.443399 40 H 13.879125 4.514131 6.118355 4.702426 6.482702 41 H 12.867568 5.747768 6.554957 6.208620 5.499039 42 H 11.900124 4.686922 3.637227 2.543453 6.701524 43 H 6.622183 5.159572 4.588950 5.145647 5.893028 44 H 11.350366 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867958 6.892904 6.635791 46 H 4.588670 5.532922 4.465480 5.913621 3.687753 47 H 2.665194 8.940582 7.656423 8.957675 8.102587 48 H 2.666931 8.006106 6.664059 8.250525 5.947610 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028822 4.587627 2.402013 0.000000 40 H 5.014949 6.205162 5.974234 4.938198 0.000000 41 H 4.424300 6.190696 4.727870 2.497203 4.284116 42 H 6.213495 6.991142 4.555045 5.339314 4.215651 43 H 6.831303 5.669614 6.558439 8.232409 9.326659 44 H 7.099125 8.263965 3.743662 4.595568 6.582406 45 H 7.974355 6.750599 7.385383 9.197510 11.157810 46 H 5.407369 4.835815 4.356466 5.888423 9.426306 47 H 9.672792 8.510452 8.749149 10.620535 13.244716 48 H 7.710251 7.102932 6.418334 7.943964 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129885 0.000000 43 H 10.389994 7.450779 0.000000 44 H 5.499780 4.153195 9.282428 0.000000 45 H 11.556343 9.167800 2.261194 10.224000 0.000000 46 H 8.355397 8.021571 4.768574 7.681512 4.279781 47 H 13.081436 11.122960 4.704105 11.483387 2.451529 48 H 10.377540 10.221863 6.322817 9.308955 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685189038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286859732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3172 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000343 -0.000003496 -0.000002136 2 9 0.000000167 -0.000003792 -0.000001420 3 9 0.000000412 -0.000000416 -0.000001651 4 8 -0.000000114 0.000001624 0.000000506 5 7 -0.000000567 -0.000002070 0.000002634 6 7 0.000000416 0.000000159 -0.000001200 7 7 -0.000001146 -0.000000360 0.000003892 8 7 -0.000001487 -0.000002504 0.000004551 9 7 -0.000000192 0.000005678 0.000001841 10 6 0.000000010 -0.000000383 -0.000000156 11 6 0.000000540 -0.000000717 -0.000002109 12 6 -0.000000472 -0.000001957 0.000001204 13 6 0.000000164 -0.000000345 -0.000000603 14 6 0.000000929 0.000001025 -0.000003435 15 6 0.000000344 -0.000001096 -0.000001713 16 6 0.000000190 -0.000002088 -0.000001095 17 6 0.000000173 0.000001311 -0.000000428 18 6 0.000000281 -0.000000544 -0.000000997 19 6 0.000000335 -0.000002143 -0.000001511 20 6 0.000000227 0.000001327 -0.000000763 21 6 -0.000000973 -0.000003122 0.000003569 22 6 0.000000298 -0.000002500 -0.000001497 23 6 0.000000306 -0.000000398 -0.000001387 24 6 0.000000100 0.000000724 -0.000000396 25 6 -0.000001247 -0.000000582 0.000005295 26 6 0.000000046 0.000000073 -0.000000362 27 6 0.000000078 0.000002699 0.000000164 28 6 -0.000000009 0.000001308 0.000000326 29 6 -0.000000076 0.000003967 0.000000702 30 6 -0.000000058 0.000003287 0.000000782 31 6 -0.000000108 0.000004587 0.000001454 32 1 0.000000620 -0.000002040 -0.000002801 33 1 -0.000000550 -0.000001699 0.000001684 34 1 -0.000000305 -0.000003486 0.000000611 35 1 0.000000838 0.000002361 -0.000002806 36 1 0.000001011 0.000001356 -0.000003691 37 1 0.000001272 0.000000767 -0.000004821 38 1 -0.000000394 0.000001480 0.000001849 39 1 0.000000126 0.000002650 0.000000016 40 1 0.000000339 -0.000003500 -0.000001974 41 1 0.000000280 0.000002663 -0.000000590 42 1 -0.000000967 -0.000004721 0.000002855 43 1 0.000000180 -0.000003483 -0.000001329 44 1 -0.000001567 0.000000304 0.000006203 45 1 0.000000120 -0.000001431 -0.000000727 46 1 0.000000150 0.000003208 0.000000047 47 1 -0.000000041 0.000000821 0.000000326 48 1 -0.000000024 0.000005490 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000045 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= 3.05D-11 DEPred=-1.27D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.93158131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.336359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591625 2.605004 2 9 0 -3.552941 -0.920443 1.743600 3 9 0 -6.929928 -0.948420 -1.487220 4 8 0 -0.781896 0.294398 -1.226498 5 7 0 -2.161043 1.985836 0.795417 6 7 0 1.557122 -1.052901 0.243444 7 7 0 -1.950183 2.721878 -0.316300 8 7 0 -3.767400 3.465820 0.787320 9 7 0 8.635602 0.817432 -1.739842 10 6 0 -1.499673 -0.194227 -0.122511 11 6 0 -0.867841 -1.558427 0.270554 12 6 0 -1.360713 0.809225 1.041889 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485098 -0.938203 15 6 0 0.485777 -1.379698 0.890914 16 6 0 -3.928624 -0.755491 0.453839 17 6 0 -3.409842 -0.237398 -1.795165 18 6 0 2.648440 -0.944557 1.073027 19 6 0 -5.262026 -0.945815 0.152888 20 6 0 -4.739062 -0.419194 -2.150573 21 6 0 -3.254277 2.433122 1.428318 22 6 0 2.387833 -1.199258 2.391998 23 6 0 -5.642919 -0.770315 -1.165492 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938415 3.596711 -0.272059 26 6 0 5.117094 -0.566045 1.250325 27 6 0 4.007919 -0.215445 -0.858605 28 6 0 6.324078 -0.208093 0.682058 29 6 0 5.210718 0.143317 -1.437221 30 6 0 6.377861 0.149769 -0.668839 31 6 0 7.623589 0.518344 -1.260295 32 1 0 -1.528125 -1.995595 1.020882 33 1 0 -0.314379 1.100775 1.115756 34 1 0 -1.681938 0.381185 1.986595 35 1 0 -0.089571 -2.061821 -1.669579 36 1 0 -1.750886 -2.614208 -1.399426 37 1 0 -0.400410 -3.461577 -0.634103 38 1 0 -1.004129 1.236108 -1.314570 39 1 0 -2.679876 0.031742 -2.543818 40 1 0 -5.973355 -1.216749 0.917405 41 1 0 -5.075840 -0.292643 -3.168442 42 1 0 -3.625288 1.984723 2.334748 43 1 0 3.061753 -1.176710 3.230777 44 1 0 -3.056489 4.353962 -1.028614 45 1 0 5.093244 -0.849808 2.293108 46 1 0 3.098778 -0.222763 -1.441252 47 1 0 7.227968 -0.206501 1.273742 48 1 0 5.254325 0.419972 -2.480719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046697 2.975088 0.000000 6 N 2.557870 5.327359 8.662339 3.073589 4.833564 7 N 5.861037 4.480908 6.296030 2.843592 1.349866 8 N 7.011090 4.494416 5.887327 4.798606 2.184217 9 N 9.332586 12.795123 15.667411 9.445971 11.151693 10 C 3.792998 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549700 2.879238 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167453 6.369393 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282708 16 C 5.203666 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237578 9.914635 4.311615 5.638740 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787860 3.381568 5.783216 4.211277 1.340071 22 C 1.711849 5.982554 10.096133 5.037033 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607272 11.057439 5.101442 6.625313 25 C 6.977963 4.984497 6.169847 4.057931 2.082963 26 C 4.699758 8.691285 12.360060 6.455470 7.725951 27 C 4.959936 8.027147 10.980387 4.830902 6.755555 28 C 6.070184 9.959409 13.450744 7.374954 8.764899 29 C 6.275319 9.383546 12.189736 5.998221 7.919749 30 C 6.752023 10.275507 13.378079 7.182898 8.855962 31 C 8.175697 11.662260 14.629003 8.408536 10.105370 32 H 2.792024 2.403779 6.047034 3.294183 4.037723 33 H 3.250930 3.868823 7.398659 2.520907 2.072708 34 H 3.180738 2.292146 6.432467 3.337899 2.055079 35 H 4.378748 4.994744 6.932776 2.495476 5.172110 36 H 4.823059 3.999357 5.441050 3.070640 5.113313 37 H 3.908734 4.695667 7.048289 3.821493 5.900649 38 H 5.136584 4.527644 6.317995 0.971577 2.520434 39 H 6.388162 4.477818 4.487767 2.325220 3.903609 40 H 6.927741 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646007 2.965583 5.842209 4.860509 2.124513 43 H 2.444682 6.784655 11.051936 6.066720 6.573452 44 H 7.932862 5.979213 6.582484 4.657574 3.120407 45 H 4.431690 8.663917 12.603859 6.943638 7.931496 46 H 4.881838 7.407794 10.055030 3.920868 6.127505 47 H 6.771005 10.814734 14.443661 8.405952 9.653427 48 H 7.094599 9.859489 12.301039 6.166426 8.256675 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004654 2.252489 0.000000 9 N 7.585279 10.849527 12.931936 0.000000 10 C 3.196128 2.957057 4.400719 10.313245 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552293 2.418759 3.593668 10.376147 1.543390 13 C 4.629815 3.287476 4.147082 11.734617 1.526369 14 C 2.979509 5.374464 6.881614 10.003662 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074241 4.237531 12.850918 2.558710 17 C 5.430626 3.615932 4.528896 12.091669 2.539366 18 C 1.375108 6.043203 7.790767 6.845652 4.381683 19 C 6.820589 4.963911 4.700950 14.136320 3.846561 20 C 6.765710 4.583529 4.966757 13.437991 3.828483 21 C 6.058535 2.197211 1.319333 12.410356 3.519471 22 C 2.308199 6.444266 7.888272 7.757175 4.737673 23 C 7.342039 5.152945 5.027513 14.378004 4.311168 24 C 2.445796 6.799585 8.708869 5.379373 5.489847 25 C 6.488027 1.320565 1.351530 11.993192 4.057531 26 C 3.731520 7.950545 9.767525 4.820271 6.767905 27 C 2.814649 6.664904 8.758788 4.822745 5.556604 28 C 4.861065 8.834299 10.739956 3.501492 7.865024 29 C 4.195753 7.693111 9.828236 3.503690 6.846295 30 C 5.051554 8.723322 10.772321 2.586546 7.903945 31 C 6.444538 9.869336 11.942988 1.159134 9.221508 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983582 2.711940 4.198174 9.398771 2.148315 34 H 3.947997 3.294560 3.911827 10.978537 2.193775 35 H 2.718304 5.308203 7.079378 9.188237 2.805301 36 H 4.009940 5.448550 6.768672 10.944002 2.747713 37 H 3.225482 6.382626 7.832362 10.058931 3.485065 38 H 3.771866 2.024617 4.126164 9.658186 1.926766 39 H 5.186273 3.568069 4.906330 11.371180 2.703085 40 H 7.562351 5.763743 5.177800 14.987345 4.705402 41 H 7.497675 5.195361 5.611248 13.830286 4.698548 42 H 6.360667 3.221403 2.146714 12.972829 3.912057 43 H 3.347148 7.273256 8.611672 7.729906 5.745992 44 H 7.220645 2.096426 2.142850 12.235926 4.891904 45 H 4.092252 8.317200 9.970108 5.620737 7.052060 46 H 2.429822 5.952179 8.106576 5.641594 4.783894 47 H 5.825496 9.764328 11.602615 3.480167 8.838630 48 H 4.822835 7.866919 10.067214 3.484237 7.180172 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479688 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376074 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869314 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367905 22 C 3.902427 4.461882 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915216 5.508042 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001974 6.490045 6.151605 26 C 6.145260 6.625466 8.270999 6.570157 4.715962 27 C 5.181856 5.786539 6.988433 5.293007 4.101437 28 C 7.329150 7.760182 9.367132 7.627589 5.958358 29 C 6.539214 7.055008 8.251927 6.554679 5.483143 30 C 7.503372 7.952798 9.363885 7.625714 6.284007 31 C 8.874731 9.279135 10.659606 8.923509 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157845 2.616017 34 H 2.714709 1.085759 2.893528 4.194757 3.000035 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164087 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039497 3.415598 5.665202 6.461242 41 H 5.579978 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750655 6.231085 5.504983 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334619 6.780228 8.538498 6.894178 4.845171 46 H 4.521985 5.207499 6.144311 4.512512 3.688532 47 H 8.268991 8.651641 10.348437 8.608252 6.854202 48 H 6.997463 7.504600 8.500736 6.866498 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188881 6.810067 4.132189 4.811315 22 C 6.622009 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522069 4.152407 7.324296 5.119990 4.785253 26 C 9.082692 9.060445 2.503789 10.443884 10.427439 27 C 8.062435 7.476684 2.472041 9.353525 8.844228 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376115 8.636384 3.748344 10.648616 9.991167 30 C 10.406898 9.859900 4.259134 11.720175 11.229658 31 C 11.747958 11.072210 5.686526 13.045302 12.430072 32 H 2.760758 3.816050 4.307098 3.974603 4.780510 33 H 4.116627 4.454892 3.600487 5.440115 5.705876 34 H 2.947706 4.203571 4.619997 4.235615 5.206032 35 H 4.577524 3.790579 4.033221 5.596529 4.954527 36 H 3.410566 2.925401 5.315527 4.185847 3.783054 37 H 4.577642 4.560711 4.306410 5.530256 5.511776 38 H 3.955554 2.861756 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337455 4.694723 7.037917 4.003433 5.209358 43 H 7.533537 8.247663 2.209210 8.877613 9.507127 44 H 5.391178 4.668302 8.064578 5.860715 5.183905 45 H 9.207926 9.454708 2.733979 10.574562 10.798424 46 H 7.297914 6.518252 2.654315 8.542080 7.872322 47 H 11.200141 11.071682 4.642961 12.561960 12.449135 48 H 9.711843 8.716072 4.613208 10.926798 10.033991 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855556 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213779 8.082005 0.000000 26 C 8.894186 3.025433 11.029768 1.398347 9.194423 27 C 8.061291 3.762842 9.671646 1.398261 7.945321 28 C 9.963825 4.404580 12.121821 2.416876 10.058859 29 C 9.225545 4.943087 10.895412 2.416971 8.927032 30 C 10.118787 5.206622 12.066166 2.792830 9.941420 31 C 11.367629 6.610789 13.329286 4.220241 11.045763 32 H 4.770654 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771060 6.090846 4.616626 3.878311 34 H 2.644687 4.384653 5.191432 5.897530 4.125514 35 H 6.310059 4.835075 5.723789 4.810863 6.487523 36 H 5.977613 5.788434 4.313071 6.336927 6.423138 37 H 6.866267 4.695707 5.916854 5.335831 7.509460 38 H 3.744255 5.583462 5.056316 5.568230 3.225018 39 H 4.677010 7.180481 3.364923 7.309979 4.235178 40 H 4.579953 8.490241 2.155678 9.945885 5.813354 41 H 5.646068 9.351302 2.135780 9.736808 5.299499 42 H 1.077185 6.804310 4.890067 8.198322 3.140979 43 H 7.494797 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495850 5.741653 8.693343 1.076914 45 H 9.011470 2.729678 11.279779 2.155525 9.532007 46 H 7.459857 4.019053 8.763169 2.137852 7.238998 47 H 10.810595 5.065863 13.112112 3.397103 10.963998 48 H 9.577560 5.880650 11.040677 3.397268 9.060399 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683071 4.930801 6.780143 6.161260 6.991085 34 H 6.904070 6.389491 8.132980 7.699858 8.489125 35 H 6.154068 4.566860 7.078234 5.745406 6.907987 36 H 7.641027 6.261820 8.679113 7.487944 8.616835 37 H 6.509840 5.479155 7.585260 6.717516 7.680363 38 H 6.877195 5.237894 7.731420 6.311384 7.489384 39 H 8.691698 6.901279 9.567392 7.968594 9.250517 40 H 11.114509 10.187377 12.340974 11.509889 12.527413 41 H 11.112882 9.373152 12.032939 10.440329 11.731624 42 H 9.171240 8.561781 10.321323 9.782308 10.604319 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415120 10.570420 9.286723 10.334972 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306394 3.327113 0.000000 34 H 9.856669 2.570086 1.773806 0.000000 35 H 8.143562 3.051623 4.220266 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521312 1.771463 37 H 8.978666 2.481899 4.887173 4.824644 1.768657 38 H 8.657693 4.021543 2.529932 3.476781 3.440753 39 H 10.394498 4.259544 4.486746 4.652164 3.443397 40 H 13.879114 4.514131 6.118355 4.702427 6.482711 41 H 12.867564 5.747761 6.554958 6.208624 5.499041 42 H 11.900077 4.686925 3.637227 2.543453 6.701526 43 H 6.622181 5.159573 4.588956 5.145642 5.893026 44 H 11.350317 6.844940 4.764527 5.173377 7.097585 45 H 4.571779 6.839146 5.867991 6.892923 6.635770 46 H 4.588670 5.532926 4.465388 5.913555 3.687797 47 H 2.665194 8.940580 7.656431 8.957676 8.102576 48 H 2.666931 8.006111 6.663977 8.250463 5.947645 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028813 4.587620 2.402015 0.000000 40 H 5.014962 6.205171 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213502 6.991144 4.555044 5.339321 4.215650 43 H 6.831301 5.669611 6.558450 8.232412 9.326654 44 H 7.099119 8.263961 3.743657 4.595570 6.582395 45 H 7.974336 6.750565 7.385414 9.197520 11.157814 46 H 5.407403 4.835879 4.356398 5.888401 9.426287 47 H 9.672781 8.510437 8.749166 10.620541 13.244716 48 H 7.710281 7.102988 6.418273 7.943945 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129893 0.000000 43 H 10.389995 7.450775 0.000000 44 H 5.499780 4.153195 9.282437 0.000000 45 H 11.556350 9.167829 2.261203 10.224050 0.000000 46 H 8.355385 8.021486 4.768568 7.681406 4.279781 47 H 13.081441 11.122965 4.704108 11.483411 2.451530 48 H 10.377529 10.221776 6.322812 9.308841 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693959752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295630352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1297 384. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000404 -0.000003426 -0.000002006 2 9 0.000000201 -0.000003797 -0.000001370 3 9 0.000000400 -0.000000415 -0.000001664 4 8 -0.000000023 0.000001298 0.000000539 5 7 -0.000001087 -0.000001777 0.000003065 6 7 0.000000242 0.000000283 -0.000001292 7 7 -0.000000884 -0.000000167 0.000003933 8 7 -0.000001241 -0.000002521 0.000005173 9 7 -0.000000255 0.000005621 0.000001946 10 6 0.000000076 -0.000000370 -0.000000294 11 6 0.000000486 -0.000000696 -0.000002145 12 6 -0.000000339 -0.000002024 0.000001240 13 6 0.000000114 -0.000000450 -0.000000617 14 6 0.000000936 0.000001088 -0.000003458 15 6 0.000000465 -0.000001090 -0.000001860 16 6 0.000000224 -0.000002090 -0.000001272 17 6 0.000000160 0.000001318 -0.000000389 18 6 0.000000199 -0.000000592 -0.000001043 19 6 0.000000256 -0.000002154 -0.000001581 20 6 0.000000283 0.000001342 -0.000000750 21 6 -0.000001082 -0.000003348 0.000003270 22 6 0.000000183 -0.000002579 -0.000001303 23 6 0.000000333 -0.000000412 -0.000001240 24 6 0.000000177 0.000000756 -0.000000413 25 6 -0.000001419 -0.000000804 0.000004912 26 6 0.000000120 0.000000101 -0.000000272 27 6 0.000000115 0.000002687 0.000000062 28 6 -0.000000009 0.000001374 0.000000221 29 6 0.000000083 0.000003957 0.000000707 30 6 -0.000000041 0.000003297 0.000000797 31 6 -0.000000193 0.000004596 0.000001341 32 1 0.000000629 -0.000002002 -0.000002794 33 1 -0.000000482 -0.000001725 0.000001732 34 1 -0.000000321 -0.000003426 0.000000569 35 1 0.000000813 0.000002342 -0.000002787 36 1 0.000001009 0.000001357 -0.000003702 37 1 0.000001269 0.000000748 -0.000004814 38 1 -0.000000418 0.000001542 0.000001860 39 1 0.000000107 0.000002653 0.000000031 40 1 0.000000354 -0.000003504 -0.000001981 41 1 0.000000273 0.000002669 -0.000000607 42 1 -0.000000875 -0.000004611 0.000002650 43 1 0.000000176 -0.000003509 -0.000001321 44 1 -0.000001569 0.000000393 0.000006147 45 1 0.000000121 -0.000001393 -0.000000720 46 1 0.000000123 0.000003179 0.000000035 47 1 -0.000000055 0.000000832 0.000000349 48 1 -0.000000037 0.000005447 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006147 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000046 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= -5.46D-12 DEPred=-1.34D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.02337361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05723 0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 -0.00000 0.00000 -0.00000 -0.00000 1.96304 D14 -2.24692 0.00000 0.00000 -0.00000 -0.00000 -2.24692 D15 -0.17737 -0.00000 0.00000 -0.00000 -0.00000 -0.17737 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02224 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 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D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.381202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591605 2.605002 2 9 0 -3.552945 -0.920470 1.743590 3 9 0 -6.929922 -0.948427 -1.487240 4 8 0 -0.781897 0.294418 -1.226486 5 7 0 -2.161061 1.985834 0.795439 6 7 0 1.557126 -1.052894 0.243440 7 7 0 -1.950197 2.721890 -0.316270 8 7 0 -3.767424 3.465812 0.787348 9 7 0 8.635621 0.817380 -1.739855 10 6 0 -1.499675 -0.194219 -0.122506 11 6 0 -0.867838 -1.558418 0.270550 12 6 0 -1.360726 0.809225 1.041903 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773107 -2.485081 -0.938213 15 6 0 0.485780 -1.379686 0.890910 16 6 0 -3.928624 -0.755505 0.453830 17 6 0 -3.409840 -0.237380 -1.795167 18 6 0 2.648443 -0.944546 1.073023 19 6 0 -5.262025 -0.945833 0.152873 20 6 0 -4.739057 -0.419180 -2.150580 21 6 0 -3.254301 2.433108 1.428337 22 6 0 2.387834 -1.199240 2.391995 23 6 0 -5.642915 -0.770319 -1.165506 24 6 0 3.942552 -0.573191 0.491530 25 6 0 -2.938434 3.596717 -0.272026 26 6 0 5.117090 -0.565990 1.250334 27 6 0 4.007937 -0.215507 -0.858626 28 6 0 6.324077 -0.208051 0.682065 29 6 0 5.210740 0.143240 -1.437245 30 6 0 6.377872 0.149744 -0.668849 31 6 0 7.623603 0.518304 -1.260308 32 1 0 -1.528119 -1.995593 1.020876 33 1 0 -0.314394 1.100779 1.115779 34 1 0 -1.681954 0.381175 1.986603 35 1 0 -0.089568 -2.061797 -1.669587 36 1 0 -1.750880 -2.614192 -1.399435 37 1 0 -0.400399 -3.461560 -0.634119 38 1 0 -1.004132 1.236128 -1.314551 39 1 0 -2.679873 0.031774 -2.543814 40 1 0 -5.973354 -1.216781 0.917384 41 1 0 -5.075834 -0.292617 -3.168448 42 1 0 -3.625315 1.984698 2.334761 43 1 0 3.061754 -1.176693 3.230775 44 1 0 -3.056507 4.353976 -1.028572 45 1 0 5.093231 -0.849697 2.293133 46 1 0 3.098804 -0.222864 -1.441284 47 1 0 7.227959 -0.206418 1.273761 48 1 0 5.254356 0.419844 -2.480756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945814 3.359008 6.046697 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833578 7 N 5.861022 4.480916 6.296034 2.843596 1.349866 8 N 7.011077 4.494426 5.887329 4.798608 2.184216 9 N 9.332587 12.795141 15.667418 9.445987 11.151741 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167443 6.369388 2.794422 4.992099 15 C 1.745063 4.153221 7.799629 2.982113 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914637 4.311613 5.638751 19 C 6.511298 2.334947 2.339200 4.848959 4.315500 20 C 7.345607 4.101550 2.349470 4.125808 4.594473 21 C 5.787849 3.381576 5.783213 4.211279 1.340071 22 C 1.711849 5.982557 10.096135 5.037024 5.778074 23 C 7.454660 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607281 11.057442 5.101445 6.625335 25 C 6.977949 4.984507 6.169850 4.057934 2.082963 26 C 4.699758 8.691287 12.360059 6.455462 7.725945 27 C 4.959938 8.027169 10.980396 4.830927 6.755618 28 C 6.070184 9.959414 13.450744 7.374951 8.764904 29 C 6.275321 9.383569 12.189745 5.998247 7.919815 30 C 6.752024 10.275522 13.378084 7.182909 8.856001 31 C 8.175698 11.662277 14.629008 8.408549 10.105414 32 H 2.792025 2.403773 6.047038 3.294182 4.037722 33 H 3.250911 3.868825 7.398659 2.520909 2.072708 34 H 3.180731 2.292147 6.432463 3.337900 2.055078 35 H 4.378753 4.994736 6.932769 2.495477 5.172113 36 H 4.823063 3.999343 5.441044 3.070644 5.113312 37 H 3.908745 4.695656 7.048285 3.821494 5.900650 38 H 5.136569 4.527648 6.317997 0.971577 2.520437 39 H 6.388159 4.477819 4.487767 2.325220 3.903604 40 H 6.927743 2.574645 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422143 42 H 5.645999 2.965589 5.842203 4.860510 2.124513 43 H 2.444681 6.784660 11.051939 6.066712 6.573450 44 H 7.932846 5.979224 6.582491 4.657578 3.120406 45 H 4.431689 8.663911 12.603855 6.943618 7.931461 46 H 4.881841 7.407823 10.055043 3.920913 6.127598 47 H 6.771004 10.814735 14.443659 8.405942 9.653417 48 H 7.094602 9.859518 12.301051 6.166463 8.256766 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849576 12.931994 0.000000 10 C 3.196134 2.957060 4.400720 10.313262 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552307 2.418760 3.593668 10.376184 1.543390 13 C 4.629819 3.287481 4.147085 11.734631 1.526369 14 C 2.979504 5.374468 6.881615 10.003651 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497832 4.074248 4.237538 12.850933 2.558710 17 C 5.430628 3.615933 4.528894 12.091679 2.539367 18 C 1.375108 6.043209 7.790778 6.845653 4.381686 19 C 6.820592 4.963918 4.700957 14.136332 3.846561 20 C 6.765711 4.583531 4.966755 13.437998 3.828483 21 C 6.058549 2.197211 1.319333 12.410410 3.519471 22 C 2.308199 6.444259 7.888270 7.757176 4.737670 23 C 7.342041 5.152949 5.027515 14.378012 4.311168 24 C 2.445797 6.799603 8.708891 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993247 4.057533 26 C 3.731522 7.950532 9.767516 4.820270 6.767902 27 C 2.814648 6.664970 8.758858 4.822745 5.556629 28 C 4.861067 8.834299 10.739960 3.501491 7.865025 29 C 4.195752 7.693181 9.828312 3.503690 6.846319 30 C 5.051555 8.723359 10.772365 2.586546 7.903959 31 C 6.444538 9.869380 11.943040 1.159134 9.221524 32 H 3.318407 4.921458 5.907280 10.901195 2.133795 33 H 2.983600 2.711939 4.198173 9.398815 2.148316 34 H 3.948013 3.294560 3.911826 10.978576 2.193774 35 H 2.718300 5.308207 7.079379 9.188227 2.805300 36 H 4.009937 5.448554 6.768672 10.943992 2.747712 37 H 3.225475 6.382630 7.832363 10.058908 3.485065 38 H 3.771869 2.024622 4.126167 9.658212 1.926766 39 H 5.186275 3.568067 4.906325 11.371188 2.703085 40 H 7.562353 5.763751 5.177809 14.987357 4.705402 41 H 7.497676 5.195361 5.611243 13.830291 4.698548 42 H 6.360682 3.221403 2.146713 12.972882 3.912056 43 H 3.347149 7.273248 8.611670 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235984 4.891907 45 H 4.092257 8.317157 9.970065 5.620735 7.052048 46 H 2.429819 5.952281 8.106678 5.641594 4.783933 47 H 5.825499 9.764309 11.602600 3.480166 8.838626 48 H 4.822832 7.867020 10.067320 3.484238 7.180206 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858304 4.479688 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376085 5.854066 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869306 5.811212 20 C 4.705962 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995454 5.367908 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167892 6.493157 24 C 4.915216 5.508062 6.981465 5.285539 3.572003 25 C 5.581861 3.462035 4.001978 6.490048 6.151606 26 C 6.145262 6.625463 8.270997 6.570165 4.715964 27 C 5.181856 5.786591 6.988451 5.292984 4.101436 28 C 7.329152 7.760189 9.367133 7.627593 5.958360 29 C 6.539213 7.055060 8.251945 6.554656 5.483143 30 C 7.503373 7.952829 9.363895 7.625704 6.284008 31 C 8.874732 9.279169 10.659618 8.923497 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000041 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747319 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879643 40 H 5.157656 5.039498 3.415598 5.665192 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750653 6.231081 5.504987 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785248 7.210741 7.007646 45 H 6.334624 6.780203 8.538489 6.894200 4.845174 46 H 4.521983 5.207575 6.144338 4.512472 3.688531 47 H 8.268994 8.651636 10.348434 8.608263 6.854203 48 H 6.997461 7.504669 8.500761 6.866465 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188875 6.810080 4.132191 4.811309 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707102 1.466546 9.218339 9.076057 25 C 4.522077 4.152407 7.324304 5.119997 4.785252 26 C 9.082691 9.060441 2.503790 10.443885 10.427436 27 C 8.062453 7.476697 2.472042 9.353539 8.844238 28 C 10.269843 10.044235 3.769026 11.621623 11.421969 29 C 9.376133 8.636398 3.748345 10.648631 9.991177 30 C 10.406909 9.859907 4.259135 11.720184 11.229663 31 C 11.747971 11.072217 5.686526 13.045313 12.430078 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600498 5.440115 5.705876 34 H 2.947704 4.203568 4.620011 4.235613 5.206028 35 H 4.577516 3.790577 4.033220 5.596521 4.954523 36 H 3.410554 2.925404 5.315526 4.185836 3.783054 37 H 4.577635 4.560713 4.306406 5.530249 5.511777 38 H 3.955557 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337455 4.694716 7.037932 4.003431 5.209350 43 H 7.533539 8.247662 2.209210 8.877616 9.507127 44 H 5.391187 4.668304 8.064583 5.860725 5.183907 45 H 9.207919 9.454699 2.733980 10.574557 10.798417 46 H 7.297939 6.518274 2.654316 8.542101 7.872339 47 H 11.200140 11.071677 4.642962 12.561959 12.449131 48 H 9.711867 8.716092 4.613208 10.926817 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855580 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213783 8.082025 0.000000 26 C 8.894182 3.025431 11.029766 1.398348 9.194410 27 C 8.061357 3.762845 9.671657 1.398261 7.945391 28 C 9.963833 4.404580 12.121821 2.416876 10.058860 29 C 9.225615 4.943089 10.895423 2.416971 8.927109 30 C 10.118830 5.206624 12.066172 2.792830 9.941462 31 C 11.367678 6.610791 13.329293 4.220241 11.045812 32 H 4.770652 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771055 6.090846 4.616650 3.878311 34 H 2.644686 4.384659 5.191429 5.897553 4.125513 35 H 6.310059 4.835077 5.723782 4.810859 6.487526 36 H 5.977609 5.788436 4.313065 6.336923 6.423140 37 H 6.866265 4.695711 5.916851 5.335820 7.509462 38 H 3.744257 5.583452 5.056319 5.568235 3.225022 39 H 4.677003 7.180478 3.364922 7.309980 4.235174 40 H 4.579957 8.490245 2.155678 9.945891 5.813364 41 H 5.646060 9.351301 2.135780 9.736808 5.299497 42 H 1.077184 6.804315 4.890061 8.198348 3.140979 43 H 7.494798 1.076210 9.760312 2.939980 8.429550 44 H 3.124942 8.495843 5.741660 8.693361 1.076915 45 H 9.011436 2.729675 11.279774 2.155525 9.531961 46 H 7.459951 4.019057 8.763185 2.137852 7.239103 47 H 10.810586 5.065861 13.112109 3.397103 10.963979 48 H 9.577656 5.880653 11.040692 3.397268 9.060509 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364349 33 H 5.683067 4.930866 6.780151 6.161325 6.991123 34 H 6.904073 6.389540 8.132991 7.699908 8.489157 35 H 6.154077 4.566836 7.078239 5.745383 6.907979 36 H 7.641035 6.261800 8.679117 7.487924 8.616827 37 H 6.509852 5.479114 7.585264 6.717475 7.680344 38 H 6.877181 5.237934 7.731414 6.311425 7.489402 39 H 8.691693 6.901291 9.567389 7.968607 9.250522 40 H 11.114510 10.187391 12.340977 11.509904 12.527423 41 H 11.112878 9.373160 12.032936 10.440336 11.731627 42 H 9.171240 8.561843 10.321335 9.782375 10.604361 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808526 8.415191 10.570418 9.286802 10.335013 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306436 3.327109 0.000000 34 H 9.856705 2.570081 1.773805 0.000000 35 H 8.143552 3.051623 4.220272 4.676700 0.000000 36 H 9.884979 2.508026 4.710712 4.521308 1.771463 37 H 8.978644 2.481899 4.887175 4.824643 1.768657 38 H 8.657715 4.021543 2.529933 3.476781 3.440754 39 H 10.394505 4.259550 4.486745 4.652161 3.443399 40 H 13.879125 4.514130 6.118355 4.702425 6.482701 41 H 12.867567 5.747768 6.554957 6.208620 5.499039 42 H 11.900126 4.686922 3.637228 2.543452 6.701524 43 H 6.622183 5.159572 4.588950 5.145647 5.893028 44 H 11.350368 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867958 6.892905 6.635791 46 H 4.588670 5.532922 4.465482 5.913622 3.687752 47 H 2.665194 8.940582 7.656423 8.957676 8.102587 48 H 2.666931 8.006106 6.664062 8.250527 5.947610 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028823 4.587627 2.402013 0.000000 40 H 5.014948 6.205162 5.974234 4.938198 0.000000 41 H 4.424300 6.190696 4.727870 2.497203 4.284116 42 H 6.213495 6.991141 4.555045 5.339313 4.215650 43 H 6.831303 5.669614 6.558439 8.232409 9.326659 44 H 7.099125 8.263965 3.743662 4.595568 6.582406 45 H 7.974356 6.750599 7.385383 9.197510 11.157810 46 H 5.407369 4.835814 4.356467 5.888423 9.426306 47 H 9.672792 8.510452 8.749149 10.620534 13.244716 48 H 7.710250 7.102931 6.418335 7.943964 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129884 0.000000 43 H 10.389994 7.450780 0.000000 44 H 5.499780 4.153195 9.282428 0.000000 45 H 11.556343 9.167800 2.261193 10.224000 0.000000 46 H 8.355397 8.021573 4.768574 7.681514 4.279781 47 H 13.081436 11.122961 4.704105 11.483387 2.451529 48 H 10.377540 10.221865 6.322817 9.308957 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684954830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286625524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000335 -0.000003471 -0.000002134 2 9 0.000000160 -0.000003795 -0.000001415 3 9 0.000000411 -0.000000417 -0.000001650 4 8 -0.000000113 0.000001635 0.000000516 5 7 -0.000000537 -0.000002094 0.000002632 6 7 0.000000417 0.000000161 -0.000001200 7 7 -0.000001154 -0.000000360 0.000003910 8 7 -0.000001475 -0.000002480 0.000004543 9 7 -0.000000195 0.000005677 0.000001838 10 6 0.000000002 -0.000000381 -0.000000148 11 6 0.000000543 -0.000000715 -0.000002112 12 6 -0.000000468 -0.000001954 0.000001203 13 6 0.000000161 -0.000000341 -0.000000610 14 6 0.000000929 0.000001020 -0.000003438 15 6 0.000000354 -0.000001114 -0.000001711 16 6 0.000000192 -0.000002090 -0.000001096 17 6 0.000000168 0.000001310 -0.000000430 18 6 0.000000266 -0.000000529 -0.000000996 19 6 0.000000337 -0.000002144 -0.000001502 20 6 0.000000230 0.000001328 -0.000000761 21 6 -0.000000970 -0.000003128 0.000003561 22 6 0.000000305 -0.000002522 -0.000001503 23 6 0.000000305 -0.000000394 -0.000001403 24 6 0.000000097 0.000000727 -0.000000393 25 6 -0.000001273 -0.000000576 0.000005282 26 6 0.000000056 0.000000072 -0.000000361 27 6 0.000000077 0.000002703 0.000000156 28 6 -0.000000007 0.000001309 0.000000328 29 6 -0.000000078 0.000003966 0.000000700 30 6 -0.000000060 0.000003285 0.000000782 31 6 -0.000000103 0.000004589 0.000001460 32 1 0.000000620 -0.000002038 -0.000002801 33 1 -0.000000554 -0.000001696 0.000001682 34 1 -0.000000297 -0.000003490 0.000000608 35 1 0.000000839 0.000002361 -0.000002807 36 1 0.000001012 0.000001355 -0.000003690 37 1 0.000001272 0.000000767 -0.000004822 38 1 -0.000000393 0.000001472 0.000001854 39 1 0.000000124 0.000002648 0.000000017 40 1 0.000000335 -0.000003500 -0.000001972 41 1 0.000000280 0.000002663 -0.000000587 42 1 -0.000000968 -0.000004723 0.000002858 43 1 0.000000182 -0.000003485 -0.000001328 44 1 -0.000001567 0.000000303 0.000006206 45 1 0.000000119 -0.000001432 -0.000000726 46 1 0.000000151 0.000003209 0.000000048 47 1 -0.000000043 0.000000821 0.000000324 48 1 -0.000000024 0.000005491 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001975 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 0.000000047 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= -1.23D-11 DEPred=-1.38D-11 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.14861825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -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 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.455608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591626 2.605004 2 9 0 -3.552941 -0.920443 1.743601 3 9 0 -6.929928 -0.948419 -1.487219 4 8 0 -0.781896 0.294397 -1.226499 5 7 0 -2.161042 1.985836 0.795417 6 7 0 1.557121 -1.052902 0.243444 7 7 0 -1.950182 2.721878 -0.316302 8 7 0 -3.767398 3.465821 0.787319 9 7 0 8.635602 0.817434 -1.739841 10 6 0 -1.499673 -0.194228 -0.122512 11 6 0 -0.867841 -1.558428 0.270554 12 6 0 -1.360712 0.809224 1.041888 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485099 -0.938203 15 6 0 0.485777 -1.379698 0.890914 16 6 0 -3.928624 -0.755491 0.453839 17 6 0 -3.409842 -0.237398 -1.795165 18 6 0 2.648439 -0.944557 1.073027 19 6 0 -5.262026 -0.945814 0.152889 20 6 0 -4.739062 -0.419195 -2.150572 21 6 0 -3.254276 2.433123 1.428318 22 6 0 2.387833 -1.199259 2.391998 23 6 0 -5.642919 -0.770315 -1.165491 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938414 3.596711 -0.272061 26 6 0 5.117094 -0.566047 1.250325 27 6 0 4.007918 -0.215443 -0.858604 28 6 0 6.324078 -0.208094 0.682058 29 6 0 5.210718 0.143319 -1.437221 30 6 0 6.377860 0.149770 -0.668838 31 6 0 7.623588 0.518346 -1.260294 32 1 0 -1.528126 -1.995595 1.020882 33 1 0 -0.314378 1.100774 1.115755 34 1 0 -1.681937 0.381185 1.986594 35 1 0 -0.089572 -2.061822 -1.669579 36 1 0 -1.750886 -2.614209 -1.399426 37 1 0 -0.400410 -3.461578 -0.634102 38 1 0 -1.004129 1.236107 -1.314571 39 1 0 -2.679876 0.031741 -2.543818 40 1 0 -5.973355 -1.216748 0.917406 41 1 0 -5.075841 -0.292644 -3.168441 42 1 0 -3.625286 1.984724 2.334748 43 1 0 3.061753 -1.176711 3.230777 44 1 0 -3.056488 4.353962 -1.028615 45 1 0 5.093244 -0.849811 2.293108 46 1 0 3.098778 -0.222760 -1.441251 47 1 0 7.227968 -0.206503 1.273742 48 1 0 5.254324 0.419976 -2.480717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046697 2.975088 0.000000 6 N 2.557870 5.327359 8.662339 3.073589 4.833563 7 N 5.861038 4.480907 6.296030 2.843592 1.349866 8 N 7.011090 4.494416 5.887328 4.798606 2.184217 9 N 9.332586 12.795122 15.667411 9.445970 11.151691 10 C 3.792999 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549701 2.879239 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167453 6.369393 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311615 5.638739 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787860 3.381568 5.783217 4.211278 1.340071 22 C 1.711849 5.982553 10.096133 5.037033 5.778076 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057439 5.101442 6.625312 25 C 6.977963 4.984497 6.169846 4.057931 2.082963 26 C 4.699758 8.691284 12.360060 6.455471 7.725950 27 C 4.959936 8.027147 10.980387 4.830901 6.755552 28 C 6.070184 9.959408 13.450744 7.374954 8.764898 29 C 6.275319 9.383545 12.189736 5.998221 7.919746 30 C 6.752023 10.275506 13.378079 7.182897 8.855960 31 C 8.175697 11.662259 14.629003 8.408535 10.105368 32 H 2.792024 2.403779 6.047034 3.294183 4.037723 33 H 3.250931 3.868823 7.398659 2.520906 2.072708 34 H 3.180738 2.292146 6.432467 3.337899 2.055079 35 H 4.378748 4.994744 6.932777 2.495476 5.172110 36 H 4.823059 3.999358 5.441051 3.070640 5.113313 37 H 3.908734 4.695667 7.048289 3.821493 5.900649 38 H 5.136584 4.527644 6.317995 0.971577 2.520434 39 H 6.388163 4.477818 4.487767 2.325220 3.903609 40 H 6.927741 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646007 2.965583 5.842210 4.860509 2.124513 43 H 2.444682 6.784655 11.051936 6.066721 6.573452 44 H 7.932862 5.979213 6.582484 4.657574 3.120407 45 H 4.431690 8.663917 12.603859 6.943638 7.931496 46 H 4.881838 7.407793 10.055030 3.920867 6.127502 47 H 6.771005 10.814734 14.443662 8.405952 9.653427 48 H 7.094599 9.859488 12.301039 6.166425 8.256672 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585279 10.849525 12.931933 0.000000 10 C 3.196128 2.957057 4.400719 10.313244 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552292 2.418759 3.593668 10.376145 1.543390 13 C 4.629815 3.287476 4.147083 11.734617 1.526369 14 C 2.979509 5.374464 6.881615 10.003663 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074241 4.237532 12.850918 2.558710 17 C 5.430626 3.615931 4.528897 12.091669 2.539366 18 C 1.375108 6.043203 7.790766 6.845652 4.381683 19 C 6.820589 4.963911 4.700950 14.136320 3.846561 20 C 6.765710 4.583529 4.966758 13.437990 3.828483 21 C 6.058534 2.197211 1.319333 12.410353 3.519471 22 C 2.308199 6.444266 7.888272 7.757175 4.737673 23 C 7.342039 5.152945 5.027514 14.378004 4.311168 24 C 2.445796 6.799584 8.708867 5.379373 5.489846 25 C 6.488026 1.320565 1.351530 11.993189 4.057531 26 C 3.731520 7.950544 9.767524 4.820271 6.767905 27 C 2.814650 6.664901 8.758785 4.822745 5.556604 28 C 4.861065 8.834299 10.739954 3.501492 7.865024 29 C 4.195753 7.693108 9.828233 3.503690 6.846294 30 C 5.051554 8.723320 10.772319 2.586546 7.903944 31 C 6.444538 9.869334 11.942985 1.159134 9.221508 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983581 2.711940 4.198174 9.398769 2.148315 34 H 3.947996 3.294560 3.911827 10.978535 2.193775 35 H 2.718304 5.308203 7.079378 9.188237 2.805301 36 H 4.009940 5.448550 6.768673 10.944003 2.747713 37 H 3.225483 6.382626 7.832363 10.058932 3.485065 38 H 3.771866 2.024617 4.126164 9.658185 1.926766 39 H 5.186273 3.568069 4.906331 11.371180 2.703085 40 H 7.562351 5.763742 5.177800 14.987344 4.705402 41 H 7.497676 5.195361 5.611249 13.830286 4.698548 42 H 6.360666 3.221403 2.146714 12.972826 3.912057 43 H 3.347148 7.273256 8.611672 7.729906 5.745992 44 H 7.220644 2.096426 2.142850 12.235924 4.891904 45 H 4.092252 8.317201 9.970108 5.620737 7.052060 46 H 2.429822 5.952176 8.106573 5.641594 4.783893 47 H 5.825496 9.764327 11.602614 3.480167 8.838630 48 H 4.822835 7.866916 10.067210 3.484237 7.180171 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867699 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479688 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376073 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869314 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367905 22 C 3.902427 4.461882 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508041 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001974 6.490045 6.151605 26 C 6.145260 6.625465 8.270999 6.570157 4.715962 27 C 5.181857 5.786537 6.988432 5.293008 4.101437 28 C 7.329150 7.760181 9.367132 7.627589 5.958358 29 C 6.539214 7.055005 8.251926 6.554680 5.483143 30 C 7.503372 7.952796 9.363884 7.625714 6.284007 31 C 8.874731 9.279133 10.659606 8.923509 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616017 34 H 2.714709 1.085759 2.893528 4.194757 3.000035 35 H 2.150169 4.148585 3.528803 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039497 3.415598 5.665202 6.461242 41 H 5.579978 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750656 6.231085 5.504983 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334619 6.780228 8.538498 6.894178 4.845171 46 H 4.521985 5.207497 6.144310 4.512513 3.688533 47 H 8.268991 8.651641 10.348437 8.608252 6.854202 48 H 6.997463 7.504597 8.500735 6.866500 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188881 6.810066 4.132190 4.811316 22 C 6.622009 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707099 1.466545 9.218334 9.076055 25 C 4.522069 4.152407 7.324296 5.119989 4.785253 26 C 9.082691 9.060445 2.503789 10.443884 10.427439 27 C 8.062435 7.476684 2.472041 9.353525 8.844228 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376115 8.636384 3.748344 10.648616 9.991167 30 C 10.406897 9.859900 4.259134 11.720175 11.229658 31 C 11.747958 11.072210 5.686526 13.045302 12.430072 32 H 2.760758 3.816050 4.307098 3.974603 4.780510 33 H 4.116627 4.454892 3.600486 5.440115 5.705877 34 H 2.947706 4.203571 4.619995 4.235616 5.206032 35 H 4.577524 3.790580 4.033221 5.596530 4.954528 36 H 3.410566 2.925401 5.315527 4.185848 3.783054 37 H 4.577643 4.560711 4.306410 5.530256 5.511776 38 H 3.955554 2.861756 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337456 4.694724 7.037916 4.003434 5.209360 43 H 7.533537 8.247664 2.209210 8.877613 9.507127 44 H 5.391178 4.668302 8.064577 5.860714 5.183905 45 H 9.207926 9.454708 2.733979 10.574562 10.798424 46 H 7.297913 6.518252 2.654315 8.542080 7.872322 47 H 11.200141 11.071683 4.642961 12.561960 12.449136 48 H 9.711842 8.716072 4.613208 10.926797 10.033991 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855555 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213778 8.082004 0.000000 26 C 8.894185 3.025433 11.029768 1.398347 9.194423 27 C 8.061289 3.762842 9.671646 1.398261 7.945318 28 C 9.963824 4.404580 12.121821 2.416876 10.058858 29 C 9.225542 4.943087 10.895412 2.416971 8.927030 30 C 10.118785 5.206622 12.066166 2.792830 9.941418 31 C 11.367626 6.610789 13.329285 4.220241 11.045760 32 H 4.770654 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771060 6.090846 4.616625 3.878311 34 H 2.644687 4.384653 5.191433 5.897529 4.125514 35 H 6.310059 4.835075 5.723789 4.810863 6.487523 36 H 5.977614 5.788434 4.313072 6.336927 6.423138 37 H 6.866267 4.695707 5.916855 5.335831 7.509459 38 H 3.744255 5.583463 5.056316 5.568229 3.225018 39 H 4.677011 7.180481 3.364922 7.309979 4.235178 40 H 4.579954 8.490241 2.155678 9.945885 5.813354 41 H 5.646069 9.351302 2.135780 9.736808 5.299499 42 H 1.077185 6.804309 4.890068 8.198320 3.140979 43 H 7.494797 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495851 5.741652 8.693342 1.076914 45 H 9.011470 2.729678 11.279779 2.155525 9.532008 46 H 7.459854 4.019053 8.763169 2.137852 7.238995 47 H 10.810594 5.065863 13.112112 3.397103 10.963998 48 H 9.577557 5.880650 11.040676 3.397268 9.060396 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683071 4.930798 6.780142 6.161257 6.991083 34 H 6.904068 6.389489 8.132978 7.699856 8.489123 35 H 6.154067 4.566861 7.078234 5.745407 6.907988 36 H 7.641027 6.261820 8.679113 7.487945 8.616836 37 H 6.509840 5.479156 7.585261 6.717517 7.680364 38 H 6.877195 5.237893 7.731420 6.311382 7.489383 39 H 8.691698 6.901279 9.567392 7.968593 9.250517 40 H 11.114509 10.187377 12.340974 11.509889 12.527412 41 H 11.112882 9.373152 12.032939 10.440329 11.731624 42 H 9.171238 8.561778 10.321321 9.782305 10.604316 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415118 10.570420 9.286720 10.334970 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306392 3.327114 0.000000 34 H 9.856667 2.570086 1.773806 0.000000 35 H 8.143563 3.051623 4.220265 4.676699 0.000000 36 H 9.884990 2.508026 4.710710 4.521313 1.771463 37 H 8.978667 2.481899 4.887173 4.824644 1.768657 38 H 8.657692 4.021543 2.529932 3.476781 3.440753 39 H 10.394498 4.259543 4.486746 4.652164 3.443397 40 H 13.879114 4.514131 6.118355 4.702427 6.482712 41 H 12.867565 5.747761 6.554958 6.208624 5.499042 42 H 11.900074 4.686925 3.637227 2.543453 6.701526 43 H 6.622181 5.159573 4.588956 5.145641 5.893026 44 H 11.350315 6.844940 4.764527 5.173377 7.097585 45 H 4.571779 6.839146 5.867991 6.892922 6.635769 46 H 4.588670 5.532927 4.465384 5.913553 3.687798 47 H 2.665194 8.940579 7.656430 8.957675 8.102576 48 H 2.666931 8.006111 6.663974 8.250461 5.947646 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028813 4.587620 2.402015 0.000000 40 H 5.014963 6.205172 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213503 6.991145 4.555044 5.339322 4.215651 43 H 6.831301 5.669611 6.558451 8.232413 9.326654 44 H 7.099119 8.263961 3.743657 4.595570 6.582394 45 H 7.974335 6.750565 7.385415 9.197521 11.157814 46 H 5.407404 4.835881 4.356395 5.888401 9.426286 47 H 9.672781 8.510437 8.749166 10.620542 13.244716 48 H 7.710282 7.102990 6.418271 7.943944 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129895 0.000000 43 H 10.389995 7.450774 0.000000 44 H 5.499780 4.153195 9.282437 0.000000 45 H 11.556350 9.167829 2.261204 10.224051 0.000000 46 H 8.355385 8.021483 4.768568 7.681403 4.279781 47 H 13.081442 11.122964 4.704108 11.483411 2.451530 48 H 10.377529 10.221772 6.322812 9.308837 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694315218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295985817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3635 2916. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000413 -0.000003457 -0.000002008 2 9 0.000000209 -0.000003794 -0.000001378 3 9 0.000000399 -0.000000415 -0.000001665 4 8 -0.000000021 0.000001289 0.000000528 5 7 -0.000001118 -0.000001759 0.000003071 6 7 0.000000241 0.000000276 -0.000001294 7 7 -0.000000877 -0.000000169 0.000003916 8 7 -0.000001256 -0.000002548 0.000005175 9 7 -0.000000254 0.000005622 0.000001949 10 6 0.000000081 -0.000000373 -0.000000300 11 6 0.000000482 -0.000000699 -0.000002143 12 6 -0.000000345 -0.000002024 0.000001240 13 6 0.000000115 -0.000000454 -0.000000609 14 6 0.000000936 0.000001094 -0.000003453 15 6 0.000000456 -0.000001066 -0.000001861 16 6 0.000000224 -0.000002088 -0.000001269 17 6 0.000000167 0.000001319 -0.000000386 18 6 0.000000211 -0.000000608 -0.000001046 19 6 0.000000255 -0.000002153 -0.000001588 20 6 0.000000281 0.000001342 -0.000000753 21 6 -0.000001078 -0.000003340 0.000003278 22 6 0.000000175 -0.000002553 -0.000001295 23 6 0.000000333 -0.000000416 -0.000001224 24 6 0.000000180 0.000000753 -0.000000417 25 6 -0.000001394 -0.000000801 0.000004929 26 6 0.000000114 0.000000103 -0.000000272 27 6 0.000000116 0.000002684 0.000000068 28 6 -0.000000010 0.000001375 0.000000216 29 6 0.000000087 0.000003958 0.000000710 30 6 -0.000000039 0.000003299 0.000000797 31 6 -0.000000199 0.000004594 0.000001336 32 1 0.000000629 -0.000002004 -0.000002793 33 1 -0.000000478 -0.000001728 0.000001734 34 1 -0.000000328 -0.000003421 0.000000571 35 1 0.000000812 0.000002342 -0.000002787 36 1 0.000001008 0.000001358 -0.000003702 37 1 0.000001268 0.000000749 -0.000004814 38 1 -0.000000419 0.000001549 0.000001854 39 1 0.000000110 0.000002655 0.000000030 40 1 0.000000357 -0.000003503 -0.000001984 41 1 0.000000272 0.000002670 -0.000000610 42 1 -0.000000875 -0.000004608 0.000002646 43 1 0.000000174 -0.000003507 -0.000001321 44 1 -0.000001569 0.000000393 0.000006145 45 1 0.000000121 -0.000001392 -0.000000720 46 1 0.000000122 0.000003178 0.000000034 47 1 -0.000000054 0.000000832 0.000000350 48 1 -0.000000037 0.000005446 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006145 RMS 0.000001974 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 0.000000048 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -9.09D-13 DEPred=-1.46D-11 R= 6.25D-02 Trust test= 6.25D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.28490402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 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D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.520877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591604 2.605002 2 9 0 -3.552945 -0.920471 1.743590 3 9 0 -6.929921 -0.948427 -1.487241 4 8 0 -0.781896 0.294419 -1.226486 5 7 0 -2.161062 1.985834 0.795439 6 7 0 1.557126 -1.052893 0.243440 7 7 0 -1.950198 2.721891 -0.316269 8 7 0 -3.767426 3.465811 0.787349 9 7 0 8.635621 0.817378 -1.739856 10 6 0 -1.499676 -0.194218 -0.122506 11 6 0 -0.867837 -1.558418 0.270550 12 6 0 -1.360727 0.809225 1.041904 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773106 -2.485080 -0.938213 15 6 0 0.485781 -1.379685 0.890910 16 6 0 -3.928624 -0.755505 0.453829 17 6 0 -3.409839 -0.237379 -1.795167 18 6 0 2.648443 -0.944546 1.073023 19 6 0 -5.262025 -0.945833 0.152872 20 6 0 -4.739057 -0.419180 -2.150580 21 6 0 -3.254303 2.433107 1.428338 22 6 0 2.387834 -1.199239 2.391995 23 6 0 -5.642915 -0.770319 -1.165506 24 6 0 3.942552 -0.573191 0.491530 25 6 0 -2.938435 3.596718 -0.272025 26 6 0 5.117090 -0.565989 1.250335 27 6 0 4.007938 -0.215509 -0.858626 28 6 0 6.324077 -0.208050 0.682065 29 6 0 5.210740 0.143238 -1.437246 30 6 0 6.377873 0.149743 -0.668849 31 6 0 7.623604 0.518303 -1.260308 32 1 0 -1.528119 -1.995593 1.020876 33 1 0 -0.314395 1.100780 1.115780 34 1 0 -1.681955 0.381174 1.986604 35 1 0 -0.089568 -2.061796 -1.669587 36 1 0 -1.750879 -2.614191 -1.399435 37 1 0 -0.400398 -3.461560 -0.634119 38 1 0 -1.004131 1.236129 -1.314550 39 1 0 -2.679873 0.031775 -2.543814 40 1 0 -5.973354 -1.216782 0.917384 41 1 0 -5.075833 -0.292617 -3.168448 42 1 0 -3.625317 1.984697 2.334761 43 1 0 3.061754 -1.176692 3.230775 44 1 0 -3.056508 4.353977 -1.028571 45 1 0 5.093231 -0.849695 2.293133 46 1 0 3.098805 -0.222866 -1.441285 47 1 0 7.227959 -0.206416 1.273761 48 1 0 5.254357 0.419841 -2.480757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945814 3.359008 6.046696 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833579 7 N 5.861021 4.480916 6.296035 2.843596 1.349866 8 N 7.011077 4.494426 5.887328 4.798608 2.184216 9 N 9.332587 12.795142 15.667418 9.445987 11.151743 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364105 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167442 6.369388 2.794422 4.992099 15 C 1.745063 4.153221 7.799629 2.982113 4.282711 16 C 5.203665 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914637 4.311613 5.638751 19 C 6.511298 2.334947 2.339200 4.848959 4.315499 20 C 7.345607 4.101550 2.349470 4.125808 4.594473 21 C 5.787850 3.381576 5.783212 4.211279 1.340071 22 C 1.711849 5.982558 10.096135 5.037024 5.778074 23 C 7.454660 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607282 11.057442 5.101445 6.625336 25 C 6.977949 4.984507 6.169851 4.057934 2.082963 26 C 4.699758 8.691287 12.360059 6.455462 7.725945 27 C 4.959938 8.027169 10.980396 4.830927 6.755620 28 C 6.070184 9.959414 13.450744 7.374951 8.764905 29 C 6.275321 9.383569 12.189745 5.998247 7.919818 30 C 6.752024 10.275522 13.378084 7.182909 8.856002 31 C 8.175698 11.662277 14.629008 8.408549 10.105416 32 H 2.792025 2.403773 6.047038 3.294182 4.037722 33 H 3.250911 3.868824 7.398659 2.520909 2.072708 34 H 3.180731 2.292147 6.432463 3.337900 2.055078 35 H 4.378753 4.994735 6.932768 2.495477 5.172113 36 H 4.823063 3.999342 5.441043 3.070644 5.113312 37 H 3.908745 4.695656 7.048285 3.821494 5.900650 38 H 5.136569 4.527648 6.317998 0.971577 2.520437 39 H 6.388159 4.477819 4.487767 2.325220 3.903604 40 H 6.927744 2.574645 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422143 42 H 5.646000 2.965589 5.842202 4.860509 2.124513 43 H 2.444681 6.784660 11.051939 6.066712 6.573450 44 H 7.932846 5.979224 6.582492 4.657578 3.120406 45 H 4.431689 8.663911 12.603855 6.943618 7.931461 46 H 4.881841 7.407824 10.055044 3.920914 6.127601 47 H 6.771004 10.814735 14.443659 8.405941 9.653417 48 H 7.094602 9.859518 12.301051 6.166464 8.256769 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004668 2.252489 0.000000 9 N 7.585280 10.849577 12.931996 0.000000 10 C 3.196134 2.957060 4.400720 10.313263 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552308 2.418760 3.593668 10.376186 1.543391 13 C 4.629819 3.287481 4.147085 11.734631 1.526369 14 C 2.979504 5.374468 6.881615 10.003650 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497832 4.074249 4.237538 12.850933 2.558710 17 C 5.430628 3.615933 4.528893 12.091679 2.539367 18 C 1.375108 6.043210 7.790779 6.845653 4.381686 19 C 6.820592 4.963919 4.700956 14.136332 3.846561 20 C 6.765711 4.583531 4.966754 13.437998 3.828483 21 C 6.058550 2.197211 1.319333 12.410412 3.519470 22 C 2.308199 6.444259 7.888270 7.757176 4.737670 23 C 7.342041 5.152950 5.027514 14.378013 4.311168 24 C 2.445797 6.799603 8.708892 5.379374 5.489855 25 C 6.488039 1.320565 1.351530 11.993249 4.057533 26 C 3.731522 7.950532 9.767517 4.820270 6.767902 27 C 2.814648 6.664972 8.758860 4.822745 5.556629 28 C 4.861067 8.834299 10.739961 3.501491 7.865026 29 C 4.195752 7.693183 9.828315 3.503690 6.846320 30 C 5.051555 8.723360 10.772367 2.586546 7.903959 31 C 6.444538 9.869381 11.943042 1.159134 9.221524 32 H 3.318407 4.921458 5.907280 10.901195 2.133795 33 H 2.983601 2.711939 4.198174 9.398817 2.148316 34 H 3.948014 3.294560 3.911826 10.978577 2.193774 35 H 2.718300 5.308208 7.079379 9.188226 2.805300 36 H 4.009936 5.448555 6.768671 10.943991 2.747712 37 H 3.225474 6.382630 7.832363 10.058907 3.485065 38 H 3.771869 2.024622 4.126167 9.658212 1.926766 39 H 5.186275 3.568068 4.906324 11.371188 2.703085 40 H 7.562353 5.763751 5.177809 14.987358 4.705402 41 H 7.497676 5.195361 5.611242 13.830291 4.698548 42 H 6.360683 3.221403 2.146713 12.972885 3.912056 43 H 3.347149 7.273248 8.611671 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235985 4.891907 45 H 4.092257 8.317156 9.970065 5.620735 7.052047 46 H 2.429819 5.952284 8.106681 5.641594 4.783934 47 H 5.825499 9.764309 11.602600 3.480166 8.838626 48 H 4.822832 7.867023 10.067324 3.484238 7.180207 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531870 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376086 5.854066 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869305 5.811213 20 C 4.705962 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430217 5.995454 5.367908 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167891 6.493157 24 C 4.915216 5.508063 6.981465 5.285539 3.572003 25 C 5.581862 3.462035 4.001978 6.490048 6.151606 26 C 6.145263 6.625464 8.270997 6.570165 4.715964 27 C 5.181856 5.786593 6.988451 5.292983 4.101436 28 C 7.329152 7.760190 9.367133 7.627593 5.958360 29 C 6.539213 7.055062 8.251946 6.554656 5.483143 30 C 7.503373 7.952831 9.363895 7.625704 6.284008 31 C 8.874732 9.279171 10.659618 8.923497 7.692764 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000042 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747320 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879643 40 H 5.157655 5.039498 3.415598 5.665192 6.461243 41 H 5.579981 5.722161 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750652 6.231081 5.504988 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785248 7.210741 7.007646 45 H 6.334624 6.780203 8.538488 6.894200 4.845174 46 H 4.521983 5.207577 6.144339 4.512471 3.688531 47 H 8.268994 8.651636 10.348434 8.608263 6.854204 48 H 6.997461 7.504671 8.500762 6.866464 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188875 6.810081 4.132190 4.811308 22 C 6.622011 7.215991 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707101 1.466546 9.218340 9.076056 25 C 4.522077 4.152407 7.324304 5.119998 4.785253 26 C 9.082692 9.060441 2.503790 10.443885 10.427436 27 C 8.062453 7.476697 2.472042 9.353540 8.844238 28 C 10.269843 10.044235 3.769026 11.621623 11.421969 29 C 9.376134 8.636398 3.748345 10.648632 9.991177 30 C 10.406909 9.859907 4.259135 11.720184 11.229663 31 C 11.747971 11.072217 5.686526 13.045313 12.430078 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600499 5.440115 5.705876 34 H 2.947704 4.203567 4.620013 4.235613 5.206028 35 H 4.577515 3.790576 4.033220 5.596520 4.954522 36 H 3.410554 2.925404 5.315525 4.185835 3.783054 37 H 4.577635 4.560713 4.306406 5.530248 5.511777 38 H 3.955557 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337455 4.694715 7.037934 4.003430 5.209349 43 H 7.533539 8.247662 2.209210 8.877617 9.507127 44 H 5.391188 4.668304 8.064583 5.860725 5.183908 45 H 9.207919 9.454699 2.733980 10.574558 10.798417 46 H 7.297940 6.518274 2.654316 8.542101 7.872339 47 H 11.200140 11.071677 4.642962 12.561959 12.449130 48 H 9.711868 8.716092 4.613208 10.926818 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855582 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213783 8.082025 0.000000 26 C 8.894183 3.025431 11.029766 1.398348 9.194411 27 C 8.061359 3.762845 9.671657 1.398261 7.945393 28 C 9.963835 4.404580 12.121821 2.416876 10.058860 29 C 9.225618 4.943089 10.895424 2.416971 8.927111 30 C 10.118832 5.206624 12.066172 2.792830 9.941463 31 C 11.367680 6.610791 13.329293 4.220241 11.045814 32 H 4.770652 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771055 6.090846 4.616651 3.878311 34 H 2.644686 4.384659 5.191429 5.897554 4.125513 35 H 6.310058 4.835077 5.723781 4.810858 6.487526 36 H 5.977609 5.788436 4.313064 6.336923 6.423140 37 H 6.866265 4.695711 5.916851 5.335820 7.509462 38 H 3.744257 5.583451 5.056319 5.568235 3.225022 39 H 4.677003 7.180478 3.364923 7.309980 4.235174 40 H 4.579957 8.490245 2.155678 9.945892 5.813364 41 H 5.646059 9.351301 2.135780 9.736808 5.299497 42 H 1.077184 6.804316 4.890059 8.198349 3.140979 43 H 7.494799 1.076210 9.760312 2.939980 8.429550 44 H 3.124942 8.495842 5.741660 8.693361 1.076915 45 H 9.011436 2.729675 11.279774 2.155525 9.531960 46 H 7.459954 4.019057 8.763186 2.137852 7.239106 47 H 10.810587 5.065861 13.112109 3.397103 10.963979 48 H 9.577659 5.880653 11.040693 3.397268 9.060512 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683067 4.930868 6.780152 6.161327 6.991125 34 H 6.904074 6.389542 8.132992 7.699910 8.489159 35 H 6.154077 4.566835 7.078239 5.745383 6.907978 36 H 7.641035 6.261799 8.679117 7.487923 8.616827 37 H 6.509852 5.479113 7.585264 6.717474 7.680343 38 H 6.877181 5.237935 7.731414 6.311426 7.489403 39 H 8.691692 6.901291 9.567388 7.968607 9.250522 40 H 11.114511 10.187392 12.340978 11.509905 12.527423 41 H 11.112878 9.373159 12.032936 10.440336 11.731626 42 H 9.171241 8.561846 10.321336 9.782377 10.604364 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808526 8.415193 10.570418 9.286804 10.335014 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306437 3.327109 0.000000 34 H 9.856707 2.570081 1.773805 0.000000 35 H 8.143552 3.051623 4.220272 4.676701 0.000000 36 H 9.884979 2.508026 4.710712 4.521308 1.771463 37 H 8.978643 2.481899 4.887175 4.824643 1.768657 38 H 8.657715 4.021543 2.529933 3.476781 3.440754 39 H 10.394505 4.259551 4.486745 4.652161 3.443398 40 H 13.879126 4.514130 6.118355 4.702425 6.482701 41 H 12.867567 5.747768 6.554957 6.208620 5.499038 42 H 11.900128 4.686921 3.637228 2.543452 6.701524 43 H 6.622183 5.159572 4.588950 5.145648 5.893028 44 H 11.350369 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867957 6.892905 6.635792 46 H 4.588670 5.532922 4.465485 5.913625 3.687751 47 H 2.665194 8.940582 7.656424 8.957677 8.102588 48 H 2.666931 8.006106 6.664064 8.250529 5.947609 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028823 4.587627 2.402013 0.000000 40 H 5.014947 6.205161 5.974234 4.938198 0.000000 41 H 4.424300 6.190696 4.727870 2.497203 4.284116 42 H 6.213494 6.991141 4.555045 5.339312 4.215649 43 H 6.831303 5.669614 6.558439 8.232409 9.326659 44 H 7.099125 8.263965 3.743662 4.595568 6.582407 45 H 7.974356 6.750600 7.385382 9.197510 11.157811 46 H 5.407368 4.835812 4.356468 5.888423 9.426307 47 H 9.672792 8.510452 8.749149 10.620534 13.244716 48 H 7.710249 7.102929 6.418336 7.943964 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129883 0.000000 43 H 10.389994 7.450781 0.000000 44 H 5.499780 4.153195 9.282427 0.000000 45 H 11.556343 9.167801 2.261193 10.223999 0.000000 46 H 8.355397 8.021575 4.768575 7.681517 4.279781 47 H 13.081435 11.122962 4.704105 11.483387 2.451529 48 H 10.377540 10.221868 6.322817 9.308960 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684649592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286320287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000324 -0.000003432 -0.000002133 2 9 0.000000152 -0.000003800 -0.000001404 3 9 0.000000414 -0.000000417 -0.000001648 4 8 -0.000000115 0.000001644 0.000000527 5 7 -0.000000506 -0.000002107 0.000002625 6 7 0.000000418 0.000000173 -0.000001197 7 7 -0.000001158 -0.000000355 0.000003923 8 7 -0.000001458 -0.000002449 0.000004547 9 7 -0.000000194 0.000005677 0.000001833 10 6 -0.000000003 -0.000000377 -0.000000141 11 6 0.000000547 -0.000000711 -0.000002115 12 6 -0.000000460 -0.000001955 0.000001204 13 6 0.000000164 -0.000000336 -0.000000619 14 6 0.000000929 0.000001014 -0.000003444 15 6 0.000000361 -0.000001144 -0.000001708 16 6 0.000000189 -0.000002094 -0.000001100 17 6 0.000000159 0.000001308 -0.000000434 18 6 0.000000256 -0.000000511 -0.000000991 19 6 0.000000337 -0.000002144 -0.000001496 20 6 0.000000231 0.000001328 -0.000000757 21 6 -0.000000981 -0.000003138 0.000003554 22 6 0.000000315 -0.000002554 -0.000001513 23 6 0.000000305 -0.000000389 -0.000001422 24 6 0.000000094 0.000000730 -0.000000388 25 6 -0.000001298 -0.000000587 0.000005263 26 6 0.000000060 0.000000069 -0.000000360 27 6 0.000000075 0.000002707 0.000000151 28 6 -0.000000006 0.000001308 0.000000334 29 6 -0.000000083 0.000003965 0.000000696 30 6 -0.000000061 0.000003284 0.000000780 31 6 -0.000000098 0.000004592 0.000001467 32 1 0.000000620 -0.000002036 -0.000002802 33 1 -0.000000559 -0.000001693 0.000001680 34 1 -0.000000289 -0.000003495 0.000000606 35 1 0.000000840 0.000002361 -0.000002808 36 1 0.000001013 0.000001354 -0.000003690 37 1 0.000001273 0.000000767 -0.000004822 38 1 -0.000000392 0.000001464 0.000001861 39 1 0.000000121 0.000002646 0.000000019 40 1 0.000000332 -0.000003501 -0.000001970 41 1 0.000000281 0.000002662 -0.000000583 42 1 -0.000000968 -0.000004726 0.000002862 43 1 0.000000183 -0.000003488 -0.000001328 44 1 -0.000001566 0.000000303 0.000006208 45 1 0.000000119 -0.000001433 -0.000000728 46 1 0.000000152 0.000003209 0.000000048 47 1 -0.000000044 0.000000821 0.000000323 48 1 -0.000000024 0.000005492 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000049 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.36D-11 DEPred=-1.52D-11 R=-8.97D-01 Trust test=-8.97D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.46696061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 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-0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 -0.00000 0.00000 -0.00001 -0.00001 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 -0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 0.00000 -1.01600 D11 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0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? 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=-1.609776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591626 2.605004 2 9 0 -3.552941 -0.920442 1.743601 3 9 0 -6.929929 -0.948418 -1.487218 4 8 0 -0.781896 0.294395 -1.226499 5 7 0 -2.161041 1.985835 0.795416 6 7 0 1.557121 -1.052902 0.243444 7 7 0 -1.950182 2.721877 -0.316303 8 7 0 -3.767397 3.465821 0.787319 9 7 0 8.635601 0.817437 -1.739840 10 6 0 -1.499673 -0.194229 -0.122512 11 6 0 -0.867842 -1.558429 0.270554 12 6 0 -1.360711 0.809224 1.041887 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485100 -0.938203 15 6 0 0.485777 -1.379699 0.890914 16 6 0 -3.928624 -0.755490 0.453840 17 6 0 -3.409843 -0.237399 -1.795165 18 6 0 2.648439 -0.944558 1.073027 19 6 0 -5.262026 -0.945813 0.152890 20 6 0 -4.739063 -0.419195 -2.150572 21 6 0 -3.254274 2.433123 1.428317 22 6 0 2.387832 -1.199260 2.391997 23 6 0 -5.642920 -0.770315 -1.165490 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938413 3.596711 -0.272062 26 6 0 5.117094 -0.566048 1.250325 27 6 0 4.007918 -0.215441 -0.858603 28 6 0 6.324078 -0.208094 0.682058 29 6 0 5.210717 0.143322 -1.437220 30 6 0 6.377860 0.149771 -0.668837 31 6 0 7.623587 0.518348 -1.260293 32 1 0 -1.528126 -1.995595 1.020882 33 1 0 -0.314377 1.100774 1.115753 34 1 0 -1.681936 0.381185 1.986594 35 1 0 -0.089572 -2.061824 -1.669579 36 1 0 -1.750887 -2.614209 -1.399426 37 1 0 -0.400411 -3.461579 -0.634102 38 1 0 -1.004129 1.236106 -1.314572 39 1 0 -2.679877 0.031740 -2.543819 40 1 0 -5.973355 -1.216746 0.917407 41 1 0 -5.075841 -0.292644 -3.168441 42 1 0 -3.625283 1.984726 2.334749 43 1 0 3.061753 -1.176712 3.230777 44 1 0 -3.056488 4.353961 -1.028617 45 1 0 5.093244 -0.849814 2.293107 46 1 0 3.098777 -0.222757 -1.441250 47 1 0 7.227968 -0.206505 1.273742 48 1 0 5.254324 0.419980 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046697 2.975088 0.000000 6 N 2.557870 5.327358 8.662339 3.073589 4.833562 7 N 5.861038 4.480907 6.296029 2.843592 1.349866 8 N 7.011089 4.494416 5.887329 4.798606 2.184217 9 N 9.332586 12.795122 15.667411 9.445970 11.151688 10 C 3.792999 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549700 2.879239 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167454 6.369394 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311615 5.638738 19 C 6.511296 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787859 3.381568 5.783218 4.211278 1.340071 22 C 1.711849 5.982553 10.096133 5.037033 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057439 5.101442 6.625311 25 C 6.977964 4.984497 6.169846 4.057931 2.082963 26 C 4.699758 8.691284 12.360060 6.455471 7.725949 27 C 4.959936 8.027146 10.980387 4.830900 6.755549 28 C 6.070184 9.959408 13.450744 7.374954 8.764897 29 C 6.275319 9.383545 12.189736 5.998220 7.919743 30 C 6.752022 10.275505 13.378079 7.182897 8.855958 31 C 8.175697 11.662259 14.629003 8.408535 10.105365 32 H 2.792024 2.403779 6.047034 3.294183 4.037723 33 H 3.250931 3.868824 7.398660 2.520906 2.072708 34 H 3.180737 2.292147 6.432468 3.337899 2.055079 35 H 4.378748 4.994745 6.932778 2.495476 5.172110 36 H 4.823059 3.999358 5.441052 3.070640 5.113313 37 H 3.908734 4.695668 7.048289 3.821493 5.900649 38 H 5.136584 4.527644 6.317994 0.971577 2.520434 39 H 6.388163 4.477818 4.487767 2.325220 3.903609 40 H 6.927741 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646006 2.965584 5.842212 4.860510 2.124513 43 H 2.444682 6.784654 11.051936 6.066721 6.573452 44 H 7.932862 5.979212 6.582483 4.657574 3.120407 45 H 4.431690 8.663917 12.603859 6.943639 7.931496 46 H 4.881838 7.407792 10.055030 3.920866 6.127498 47 H 6.771005 10.814734 14.443662 8.405952 9.653426 48 H 7.094599 9.859487 12.301039 6.166424 8.256668 6 7 8 9 10 6 N 0.000000 7 N 5.182996 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585279 10.849523 12.931930 0.000000 10 C 3.196128 2.957057 4.400719 10.313244 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552291 2.418759 3.593668 10.376143 1.543390 13 C 4.629815 3.287475 4.147083 11.734616 1.526369 14 C 2.979509 5.374464 6.881615 10.003663 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074240 4.237532 12.850917 2.558710 17 C 5.430626 3.615931 4.528897 12.091669 2.539366 18 C 1.375108 6.043203 7.790765 6.845652 4.381682 19 C 6.820589 4.963910 4.700951 14.136319 3.846561 20 C 6.765710 4.583528 4.966759 13.437991 3.828483 21 C 6.058533 2.197211 1.319333 12.410350 3.519471 22 C 2.308199 6.444267 7.888271 7.757175 4.737673 23 C 7.342039 5.152944 5.027514 14.378003 4.311168 24 C 2.445796 6.799583 8.708865 5.379373 5.489846 25 C 6.488025 1.320565 1.351530 11.993187 4.057531 26 C 3.731520 7.950544 9.767523 4.820271 6.767904 27 C 2.814650 6.664899 8.758782 4.822745 5.556603 28 C 4.861065 8.834298 10.739953 3.501492 7.865023 29 C 4.195753 7.693105 9.828230 3.503690 6.846293 30 C 5.051554 8.723318 10.772317 2.586546 7.903944 31 C 6.444538 9.869332 11.942983 1.159134 9.221507 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983580 2.711940 4.198174 9.398766 2.148315 34 H 3.947995 3.294561 3.911827 10.978533 2.193775 35 H 2.718304 5.308203 7.079379 9.188238 2.805301 36 H 4.009940 5.448549 6.768673 10.944003 2.747713 37 H 3.225483 6.382626 7.832363 10.058933 3.485065 38 H 3.771866 2.024617 4.126164 9.658185 1.926766 39 H 5.186273 3.568069 4.906332 11.371180 2.703085 40 H 7.562351 5.763742 5.177800 14.987344 4.705402 41 H 7.497676 5.195361 5.611250 13.830287 4.698548 42 H 6.360665 3.221403 2.146714 12.972823 3.912057 43 H 3.347148 7.273257 8.611671 7.729906 5.745992 44 H 7.220643 2.096426 2.142850 12.235922 4.891904 45 H 4.092252 8.317202 9.970108 5.620737 7.052061 46 H 2.429823 5.952172 8.106569 5.641594 4.783892 47 H 5.825496 9.764328 11.602613 3.480167 8.838630 48 H 4.822835 7.866912 10.067206 3.484237 7.180170 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867699 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479688 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376072 5.854063 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430220 5.995457 5.367904 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508040 6.981459 5.285544 3.572003 25 C 5.581860 3.462035 4.001973 6.490045 6.151605 26 C 6.145260 6.625464 8.270999 6.570156 4.715962 27 C 5.181857 5.786534 6.988432 5.293009 4.101437 28 C 7.329150 7.760180 9.367131 7.627590 5.958358 29 C 6.539214 7.055003 8.251926 6.554681 5.483143 30 C 7.503372 7.952794 9.363884 7.625715 6.284007 31 C 8.874731 9.279131 10.659605 8.923510 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616017 34 H 2.714709 1.085759 2.893529 4.194757 3.000034 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039498 3.415598 5.665203 6.461242 41 H 5.579978 5.722165 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750657 6.231086 5.504982 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334619 6.780228 8.538498 6.894177 4.845171 46 H 4.521985 5.207494 6.144309 4.512515 3.688533 47 H 8.268991 8.651640 10.348437 8.608252 6.854202 48 H 6.997463 7.504594 8.500734 6.866501 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188882 6.810065 4.132190 4.811317 22 C 6.622009 7.215992 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707099 1.466545 9.218333 9.076055 25 C 4.522069 4.152407 7.324295 5.119989 4.785252 26 C 9.082691 9.060445 2.503789 10.443884 10.427439 27 C 8.062434 7.476684 2.472041 9.353525 8.844228 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376114 8.636384 3.748344 10.648616 9.991167 30 C 10.406897 9.859900 4.259134 11.720174 11.229658 31 C 11.747957 11.072210 5.686526 13.045302 12.430073 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116627 4.454892 3.600484 5.440115 5.705877 34 H 2.947706 4.203571 4.619994 4.235616 5.206032 35 H 4.577525 3.790580 4.033221 5.596531 4.954528 36 H 3.410567 2.925401 5.315527 4.185849 3.783055 37 H 4.577643 4.560711 4.306410 5.530257 5.511777 38 H 3.955553 2.861755 4.878235 5.004388 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337457 4.694725 7.037914 4.003435 5.209361 43 H 7.533536 8.247664 2.209210 8.877612 9.507127 44 H 5.391177 4.668302 8.064577 5.860713 5.183904 45 H 9.207926 9.454708 2.733979 10.574562 10.798424 46 H 7.297912 6.518251 2.654315 8.542079 7.872322 47 H 11.200141 11.071683 4.642961 12.561960 12.449136 48 H 9.711842 8.716072 4.613208 10.926797 10.033991 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763978 8.793901 0.000000 24 C 7.855553 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213778 8.082003 0.000000 26 C 8.894184 3.025433 11.029768 1.398347 9.194423 27 C 8.061286 3.762842 9.671645 1.398261 7.945316 28 C 9.963822 4.404580 12.121821 2.416876 10.058858 29 C 9.225539 4.943087 10.895412 2.416971 8.927027 30 C 10.118782 5.206622 12.066166 2.792830 9.941416 31 C 11.367623 6.610789 13.329285 4.220241 11.045758 32 H 4.770654 4.224788 4.817994 5.677295 5.910541 33 H 3.242814 3.771060 6.090846 4.616623 3.878311 34 H 2.644687 4.384652 5.191433 5.897527 4.125514 35 H 6.310059 4.835075 5.723790 4.810863 6.487523 36 H 5.977614 5.788434 4.313072 6.336928 6.423138 37 H 6.866267 4.695707 5.916855 5.335832 7.509459 38 H 3.744255 5.583463 5.056316 5.568229 3.225018 39 H 4.677012 7.180482 3.364922 7.309979 4.235178 40 H 4.579954 8.490240 2.155678 9.945884 5.813354 41 H 5.646070 9.351302 2.135780 9.736808 5.299499 42 H 1.077185 6.804308 4.890069 8.198318 3.140979 43 H 7.494796 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495851 5.741652 8.693341 1.076914 45 H 9.011470 2.729678 11.279779 2.155525 9.532008 46 H 7.459851 4.019053 8.763168 2.137852 7.238991 47 H 10.810593 5.065863 13.112112 3.397103 10.963998 48 H 9.577553 5.880650 11.040676 3.397268 9.060392 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485268 8.364350 33 H 5.683070 4.930795 6.780141 6.161254 6.991081 34 H 6.904067 6.389487 8.132977 7.699853 8.489121 35 H 6.154067 4.566862 7.078234 5.745408 6.907988 36 H 7.641027 6.261821 8.679114 7.487946 8.616836 37 H 6.509840 5.479158 7.585261 6.717519 7.680365 38 H 6.877196 5.237891 7.731420 6.311381 7.489383 39 H 8.691699 6.901278 9.567392 7.968593 9.250518 40 H 11.114509 10.187376 12.340973 11.509888 12.527412 41 H 11.112883 9.373153 12.032940 10.440329 11.731625 42 H 9.171237 8.561775 10.321319 9.782301 10.604313 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415115 10.570419 9.286717 10.334968 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306389 3.327114 0.000000 34 H 9.856665 2.570086 1.773806 0.000000 35 H 8.143563 3.051623 4.220265 4.676699 0.000000 36 H 9.884990 2.508026 4.710710 4.521313 1.771463 37 H 8.978668 2.481899 4.887173 4.824644 1.768657 38 H 8.657691 4.021543 2.529932 3.476781 3.440753 39 H 10.394499 4.259543 4.486746 4.652164 3.443397 40 H 13.879113 4.514131 6.118355 4.702428 6.482712 41 H 12.867565 5.747760 6.554958 6.208625 5.499042 42 H 11.900071 4.686926 3.637227 2.543453 6.701527 43 H 6.622181 5.159573 4.588956 5.145640 5.893026 44 H 11.350313 6.844940 4.764527 5.173377 7.097585 45 H 4.571779 6.839145 5.867991 6.892922 6.635769 46 H 4.588670 5.532927 4.465380 5.913550 3.687800 47 H 2.665194 8.940579 7.656429 8.957674 8.102575 48 H 2.666931 8.006111 6.663970 8.250458 5.947647 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028812 4.587620 2.402015 0.000000 40 H 5.014964 6.205172 5.974230 4.938198 0.000000 41 H 4.424297 6.190692 4.727869 2.497203 4.284116 42 H 6.213504 6.991145 4.555044 5.339323 4.215652 43 H 6.831301 5.669611 6.558451 8.232413 9.326653 44 H 7.099119 8.263961 3.743657 4.595570 6.582393 45 H 7.974335 6.750564 7.385416 9.197521 11.157814 46 H 5.407405 4.835884 4.356393 5.888401 9.426286 47 H 9.672781 8.510437 8.749166 10.620542 13.244716 48 H 7.710283 7.102993 6.418269 7.943944 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129896 0.000000 43 H 10.389995 7.450772 0.000000 44 H 5.499780 4.153195 9.282437 0.000000 45 H 11.556351 9.167828 2.261204 10.224052 0.000000 46 H 8.355385 8.021479 4.768568 7.681399 4.279781 47 H 13.081442 11.122962 4.704108 11.483411 2.451530 48 H 10.377529 10.221768 6.322811 9.308834 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694707519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296378117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3401 3111. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2794 2595. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000427 -0.000003505 -0.000002010 2 9 0.000000218 -0.000003788 -0.000001391 3 9 0.000000396 -0.000000414 -0.000001668 4 8 -0.000000017 0.000001281 0.000000516 5 7 -0.000001149 -0.000001751 0.000003080 6 7 0.000000242 0.000000260 -0.000001298 7 7 -0.000000877 -0.000000178 0.000003904 8 7 -0.000001278 -0.000002583 0.000005164 9 7 -0.000000255 0.000005622 0.000001955 10 6 0.000000085 -0.000000377 -0.000000305 11 6 0.000000477 -0.000000703 -0.000002140 12 6 -0.000000356 -0.000002022 0.000001239 13 6 0.000000111 -0.000000460 -0.000000598 14 6 0.000000937 0.000001101 -0.000003447 15 6 0.000000449 -0.000001028 -0.000001863 16 6 0.000000228 -0.000002084 -0.000001265 17 6 0.000000176 0.000001320 -0.000000381 18 6 0.000000221 -0.000000629 -0.000001051 19 6 0.000000257 -0.000002152 -0.000001594 20 6 0.000000280 0.000001342 -0.000000758 21 6 -0.000001061 -0.000003326 0.000003286 22 6 0.000000162 -0.000002515 -0.000001283 23 6 0.000000333 -0.000000421 -0.000001204 24 6 0.000000183 0.000000750 -0.000000424 25 6 -0.000001367 -0.000000782 0.000004952 26 6 0.000000112 0.000000107 -0.000000273 27 6 0.000000118 0.000002680 0.000000072 28 6 -0.000000011 0.000001376 0.000000206 29 6 0.000000095 0.000003960 0.000000716 30 6 -0.000000037 0.000003300 0.000000801 31 6 -0.000000205 0.000004589 0.000001328 32 1 0.000000628 -0.000002007 -0.000002792 33 1 -0.000000472 -0.000001732 0.000001736 34 1 -0.000000338 -0.000003417 0.000000573 35 1 0.000000811 0.000002342 -0.000002786 36 1 0.000001007 0.000001360 -0.000003702 37 1 0.000001267 0.000000749 -0.000004814 38 1 -0.000000420 0.000001558 0.000001846 39 1 0.000000112 0.000002657 0.000000028 40 1 0.000000361 -0.000003502 -0.000001986 41 1 0.000000270 0.000002671 -0.000000615 42 1 -0.000000874 -0.000004606 0.000002641 43 1 0.000000173 -0.000003503 -0.000001321 44 1 -0.000001570 0.000000394 0.000006143 45 1 0.000000122 -0.000001391 -0.000000718 46 1 0.000000120 0.000003177 0.000000034 47 1 -0.000000054 0.000000833 0.000000350 48 1 -0.000000037 0.000005445 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006143 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000051 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= 1.64D-11 DEPred=-1.61D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.69959381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.700705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591604 2.605002 2 9 0 -3.552945 -0.920471 1.743590 3 9 0 -6.929921 -0.948428 -1.487242 4 8 0 -0.781896 0.294420 -1.226485 5 7 0 -2.161063 1.985834 0.795440 6 7 0 1.557126 -1.052893 0.243440 7 7 0 -1.950198 2.721891 -0.316267 8 7 0 -3.767427 3.465810 0.787349 9 7 0 8.635622 0.817376 -1.739857 10 6 0 -1.499676 -0.194218 -0.122506 11 6 0 -0.867837 -1.558417 0.270551 12 6 0 -1.360728 0.809225 1.041905 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773106 -2.485080 -0.938213 15 6 0 0.485781 -1.379685 0.890911 16 6 0 -3.928624 -0.755506 0.453829 17 6 0 -3.409839 -0.237379 -1.795167 18 6 0 2.648444 -0.944545 1.073023 19 6 0 -5.262024 -0.945834 0.152872 20 6 0 -4.739056 -0.419179 -2.150581 21 6 0 -3.254305 2.433107 1.428338 22 6 0 2.387835 -1.199238 2.391995 23 6 0 -5.642914 -0.770320 -1.165507 24 6 0 3.942553 -0.573191 0.491530 25 6 0 -2.938435 3.596718 -0.272023 26 6 0 5.117091 -0.565988 1.250335 27 6 0 4.007938 -0.215511 -0.858627 28 6 0 6.324077 -0.208050 0.682064 29 6 0 5.210741 0.143236 -1.437247 30 6 0 6.377873 0.149742 -0.668850 31 6 0 7.623604 0.518301 -1.260309 32 1 0 -1.528119 -1.995592 1.020876 33 1 0 -0.314396 1.100780 1.115782 34 1 0 -1.681957 0.381174 1.986604 35 1 0 -0.089568 -2.061795 -1.669586 36 1 0 -1.750879 -2.614191 -1.399435 37 1 0 -0.400398 -3.461559 -0.634119 38 1 0 -1.004131 1.236130 -1.314549 39 1 0 -2.679872 0.031776 -2.543814 40 1 0 -5.973354 -1.216783 0.917382 41 1 0 -5.075832 -0.292616 -3.168449 42 1 0 -3.625320 1.984695 2.334760 43 1 0 3.061755 -1.176691 3.230775 44 1 0 -3.056508 4.353978 -1.028569 45 1 0 5.093231 -0.849692 2.293134 46 1 0 3.098806 -0.222869 -1.441286 47 1 0 7.227959 -0.206415 1.273761 48 1 0 5.254358 0.419837 -2.480758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945815 3.359008 6.046696 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833580 7 N 5.861021 4.480917 6.296036 2.843597 1.349866 8 N 7.011078 4.494426 5.887328 4.798608 2.184216 9 N 9.332587 12.795143 15.667418 9.445987 11.151746 10 C 3.792991 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364105 2.397011 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167441 6.369387 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982112 4.282711 16 C 5.203665 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237585 9.914638 4.311613 5.638752 19 C 6.511299 2.334947 2.339200 4.848959 4.315499 20 C 7.345607 4.101550 2.349470 4.125808 4.594473 21 C 5.787850 3.381576 5.783211 4.211278 1.340071 22 C 1.711849 5.982558 10.096135 5.037023 5.778074 23 C 7.454660 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607282 11.057442 5.101445 6.625337 25 C 6.977949 4.984508 6.169851 4.057934 2.082963 26 C 4.699758 8.691287 12.360059 6.455461 7.725946 27 C 4.959938 8.027170 10.980395 4.830928 6.755623 28 C 6.070184 9.959415 13.450744 7.374950 8.764906 29 C 6.275321 9.383570 12.189745 5.998248 7.919820 30 C 6.752024 10.275523 13.378084 7.182909 8.856004 31 C 8.175698 11.662278 14.629008 8.408550 10.105418 32 H 2.792025 2.403772 6.047039 3.294182 4.037722 33 H 3.250911 3.868824 7.398659 2.520910 2.072708 34 H 3.180732 2.292146 6.432462 3.337900 2.055078 35 H 4.378753 4.994735 6.932767 2.495477 5.172113 36 H 4.823063 3.999341 5.441043 3.070644 5.113312 37 H 3.908745 4.695655 7.048284 3.821494 5.900650 38 H 5.136568 4.527648 6.317998 0.971577 2.520437 39 H 6.388159 4.477818 4.487767 2.325221 3.903604 40 H 6.927744 2.574645 2.601779 5.816454 4.980481 41 H 8.293886 5.180879 2.587313 4.749076 5.422143 42 H 5.646001 2.965588 5.842200 4.860509 2.124513 43 H 2.444681 6.784661 11.051939 6.066711 6.573450 44 H 7.932846 5.979225 6.582493 4.657578 3.120406 45 H 4.431689 8.663911 12.603855 6.943617 7.931461 46 H 4.881841 7.407825 10.055043 3.920915 6.127604 47 H 6.771004 10.814736 14.443659 8.405941 9.653418 48 H 7.094602 9.859519 12.301051 6.166465 8.256772 6 7 8 9 10 6 N 0.000000 7 N 5.183010 0.000000 8 N 7.004669 2.252489 0.000000 9 N 7.585280 10.849579 12.931999 0.000000 10 C 3.196134 2.957060 4.400720 10.313263 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552309 2.418760 3.593668 10.376188 1.543391 13 C 4.629819 3.287482 4.147084 11.734631 1.526369 14 C 2.979504 5.374468 6.881614 10.003650 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497832 4.074249 4.237538 12.850933 2.558710 17 C 5.430628 3.615934 4.528892 12.091678 2.539367 18 C 1.375108 6.043210 7.790780 6.845653 4.381686 19 C 6.820592 4.963919 4.700956 14.136333 3.846561 20 C 6.765711 4.583532 4.966753 13.437997 3.828483 21 C 6.058551 2.197211 1.319333 12.410415 3.519470 22 C 2.308199 6.444259 7.888271 7.757176 4.737670 23 C 7.342041 5.152951 5.027514 14.378012 4.311168 24 C 2.445797 6.799604 8.708894 5.379374 5.489855 25 C 6.488039 1.320565 1.351530 11.993251 4.057533 26 C 3.731523 7.950532 9.767518 4.820270 6.767902 27 C 2.814648 6.664974 8.758863 4.822745 5.556630 28 C 4.861067 8.834300 10.739963 3.501491 7.865026 29 C 4.195752 7.693186 9.828318 3.503690 6.846321 30 C 5.051555 8.723362 10.772370 2.586546 7.903959 31 C 6.444538 9.869383 11.943045 1.159134 9.221525 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983602 2.711939 4.198174 9.398820 2.148316 34 H 3.948016 3.294560 3.911826 10.978580 2.193774 35 H 2.718300 5.308208 7.079379 9.188226 2.805300 36 H 4.009936 5.448555 6.768671 10.943991 2.747712 37 H 3.225474 6.382630 7.832362 10.058906 3.485065 38 H 3.771869 2.024622 4.126167 9.658213 1.926766 39 H 5.186275 3.568068 4.906324 11.371188 2.703085 40 H 7.562353 5.763752 5.177809 14.987358 4.705402 41 H 7.497676 5.195362 5.611241 13.830290 4.698548 42 H 6.360684 3.221403 2.146713 12.972888 3.912055 43 H 3.347149 7.273247 8.611671 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235987 4.891907 45 H 4.092257 8.317155 9.970066 5.620735 7.052047 46 H 2.429818 5.952287 8.106684 5.641594 4.783935 47 H 5.825499 9.764309 11.602601 3.480166 8.838626 48 H 4.822832 7.867026 10.067327 3.484238 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531870 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376087 5.854066 4.257384 2.213509 19 C 4.438241 4.369294 2.442852 4.869305 5.811213 20 C 4.705962 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430217 5.995453 5.367909 22 C 3.902427 4.461882 6.132112 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167891 6.493157 24 C 4.915216 5.508064 6.981466 5.285538 3.572003 25 C 5.581862 3.462035 4.001978 6.490048 6.151606 26 C 6.145263 6.625465 8.270997 6.570165 4.715964 27 C 5.181856 5.786595 6.988451 5.292982 4.101436 28 C 7.329152 7.760191 9.367133 7.627593 5.958360 29 C 6.539213 7.055064 8.251946 6.554655 5.483143 30 C 7.503373 7.952833 9.363896 7.625703 6.284008 31 C 8.874732 9.279173 10.659618 8.923496 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000043 35 H 2.150169 4.148588 3.528797 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731806 39 H 3.705784 3.898967 2.123131 3.542354 4.879642 40 H 5.157655 5.039497 3.415598 5.665191 6.461243 41 H 5.579981 5.722161 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750651 6.231080 5.504989 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785248 7.210741 7.007646 45 H 6.334624 6.780203 8.538488 6.894200 4.845174 46 H 4.521983 5.207580 6.144339 4.512469 3.688531 47 H 8.268994 8.651637 10.348434 8.608263 6.854204 48 H 6.997461 7.504674 8.500762 6.866463 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188874 6.810082 4.132190 4.811307 22 C 6.622012 7.215990 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707101 1.466546 9.218340 9.076056 25 C 4.522078 4.152407 7.324305 5.119998 4.785253 26 C 9.082692 9.060441 2.503790 10.443885 10.427435 27 C 8.062454 7.476697 2.472042 9.353540 8.844238 28 C 10.269843 10.044235 3.769026 11.621623 11.421969 29 C 9.376134 8.636398 3.748345 10.648632 9.991177 30 C 10.406910 9.859907 4.259135 11.720185 11.229662 31 C 11.747971 11.072217 5.686526 13.045313 12.430078 32 H 2.760758 3.816056 4.307098 3.974604 4.780517 33 H 4.116627 4.454891 3.600500 5.440115 5.705876 34 H 2.947703 4.203567 4.620014 4.235612 5.206027 35 H 4.577514 3.790576 4.033220 5.596519 4.954522 36 H 3.410553 2.925404 5.315525 4.185834 3.783054 37 H 4.577634 4.560713 4.306405 5.530247 5.511777 38 H 3.955557 2.861757 4.878232 5.004393 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337453 4.694714 7.037935 4.003429 5.209348 43 H 7.533540 8.247662 2.209210 8.877617 9.507127 44 H 5.391188 4.668305 8.064584 5.860726 5.183908 45 H 9.207919 9.454698 2.733980 10.574558 10.798417 46 H 7.297940 6.518274 2.654316 8.542101 7.872339 47 H 11.200140 11.071677 4.642962 12.561959 12.449130 48 H 9.711868 8.716093 4.613208 10.926818 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763972 8.793903 0.000000 24 C 7.855583 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213783 8.082026 0.000000 26 C 8.894184 3.025431 11.029766 1.398348 9.194411 27 C 8.061362 3.762845 9.671657 1.398261 7.945395 28 C 9.963836 4.404580 12.121821 2.416876 10.058861 29 C 9.225621 4.943089 10.895424 2.416971 8.927114 30 C 10.118834 5.206624 12.066172 2.792830 9.941465 31 C 11.367683 6.610791 13.329293 4.220241 11.045816 32 H 4.770651 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771055 6.090846 4.616653 3.878310 34 H 2.644686 4.384661 5.191428 5.897556 4.125513 35 H 6.310058 4.835077 5.723780 4.810858 6.487526 36 H 5.977608 5.788436 4.313064 6.336923 6.423140 37 H 6.866265 4.695711 5.916850 5.335819 7.509462 38 H 3.744257 5.583451 5.056319 5.568236 3.225022 39 H 4.677002 7.180478 3.364923 7.309980 4.235174 40 H 4.579956 8.490245 2.155678 9.945892 5.813365 41 H 5.646058 9.351301 2.135780 9.736808 5.299497 42 H 1.077184 6.804317 4.890058 8.198352 3.140979 43 H 7.494800 1.076210 9.760312 2.939980 8.429550 44 H 3.124942 8.495842 5.741661 8.693362 1.076915 45 H 9.011436 2.729675 11.279774 2.155525 9.531959 46 H 7.459957 4.019057 8.763186 2.137852 7.239109 47 H 10.810588 5.065861 13.112109 3.397103 10.963979 48 H 9.577662 5.880653 11.040693 3.397268 9.060515 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683068 4.930871 6.780153 6.161330 6.991127 34 H 6.904075 6.389545 8.132994 7.699912 8.489161 35 H 6.154077 4.566834 7.078239 5.745382 6.907978 36 H 7.641036 6.261798 8.679117 7.487923 8.616826 37 H 6.509852 5.479111 7.585264 6.717473 7.680342 38 H 6.877181 5.237936 7.731414 6.311427 7.489403 39 H 8.691692 6.901291 9.567388 7.968606 9.250522 40 H 11.114511 10.187392 12.340978 11.509905 12.527424 41 H 11.112878 9.373159 12.032936 10.440336 11.731626 42 H 9.171243 8.561849 10.321338 9.782381 10.604367 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808525 8.415195 10.570418 9.286806 10.335015 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306440 3.327108 0.000000 34 H 9.856709 2.570081 1.773805 0.000000 35 H 8.143551 3.051623 4.220273 4.676701 0.000000 36 H 9.884979 2.508026 4.710712 4.521308 1.771463 37 H 8.978642 2.481899 4.887175 4.824643 1.768657 38 H 8.657716 4.021543 2.529934 3.476782 3.440754 39 H 10.394504 4.259551 4.486746 4.652161 3.443398 40 H 13.879126 4.514130 6.118355 4.702424 6.482700 41 H 12.867567 5.747769 6.554957 6.208619 5.499038 42 H 11.900131 4.686921 3.637228 2.543452 6.701523 43 H 6.622183 5.159572 4.588950 5.145649 5.893028 44 H 11.350371 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867957 6.892906 6.635792 46 H 4.588670 5.532921 4.465489 5.913627 3.687749 47 H 2.665194 8.940582 7.656425 8.957679 8.102588 48 H 2.666931 8.006106 6.664068 8.250532 5.947608 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028823 4.587627 2.402013 0.000000 40 H 5.014946 6.205160 5.974234 4.938198 0.000000 41 H 4.424300 6.190695 4.727870 2.497203 4.284116 42 H 6.213492 6.991140 4.555045 5.339311 4.215648 43 H 6.831303 5.669614 6.558438 8.232408 9.326660 44 H 7.099125 8.263965 3.743662 4.595568 6.582408 45 H 7.974356 6.750601 7.385381 9.197509 11.157811 46 H 5.407367 4.835810 4.356470 5.888423 9.426307 47 H 9.672792 8.510452 8.749148 10.620533 13.244717 48 H 7.710248 7.102927 6.418338 7.943964 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389994 7.450783 0.000000 44 H 5.499781 4.153195 9.282427 0.000000 45 H 11.556343 9.167802 2.261193 10.223998 0.000000 46 H 8.355397 8.021579 4.768575 7.681520 4.279781 47 H 13.081435 11.122964 4.704105 11.483386 2.451529 48 H 10.377540 10.221872 6.322818 9.308963 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684280829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285951526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2800 2465. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000307 -0.000003372 -0.000002131 2 9 0.000000142 -0.000003807 -0.000001387 3 9 0.000000419 -0.000000417 -0.000001644 4 8 -0.000000120 0.000001651 0.000000540 5 7 -0.000000474 -0.000002110 0.000002615 6 7 0.000000417 0.000000195 -0.000001193 7 7 -0.000001154 -0.000000343 0.000003934 8 7 -0.000001431 -0.000002409 0.000004567 9 7 -0.000000191 0.000005677 0.000001825 10 6 -0.000000006 -0.000000373 -0.000000135 11 6 0.000000553 -0.000000708 -0.000002119 12 6 -0.000000446 -0.000001960 0.000001206 13 6 0.000000171 -0.000000329 -0.000000631 14 6 0.000000927 0.000001006 -0.000003451 15 6 0.000000368 -0.000001193 -0.000001705 16 6 0.000000183 -0.000002099 -0.000001106 17 6 0.000000148 0.000001307 -0.000000440 18 6 0.000000247 -0.000000487 -0.000000984 19 6 0.000000333 -0.000002145 -0.000001489 20 6 0.000000232 0.000001328 -0.000000751 21 6 -0.000001006 -0.000003155 0.000003545 22 6 0.000000330 -0.000002600 -0.000001528 23 6 0.000000306 -0.000000385 -0.000001444 24 6 0.000000091 0.000000734 -0.000000379 25 6 -0.000001328 -0.000000616 0.000005235 26 6 0.000000059 0.000000064 -0.000000359 27 6 0.000000073 0.000002711 0.000000148 28 6 -0.000000005 0.000001306 0.000000346 29 6 -0.000000091 0.000003962 0.000000688 30 6 -0.000000063 0.000003282 0.000000773 31 6 -0.000000093 0.000004597 0.000001478 32 1 0.000000620 -0.000002032 -0.000002804 33 1 -0.000000565 -0.000001689 0.000001678 34 1 -0.000000278 -0.000003500 0.000000605 35 1 0.000000841 0.000002360 -0.000002809 36 1 0.000001014 0.000001352 -0.000003691 37 1 0.000001274 0.000000766 -0.000004822 38 1 -0.000000392 0.000001454 0.000001869 39 1 0.000000119 0.000002645 0.000000021 40 1 0.000000328 -0.000003502 -0.000001967 41 1 0.000000284 0.000002660 -0.000000577 42 1 -0.000000968 -0.000004728 0.000002866 43 1 0.000000185 -0.000003494 -0.000001328 44 1 -0.000001565 0.000000303 0.000006210 45 1 0.000000119 -0.000001434 -0.000000730 46 1 0.000000154 0.000003210 0.000000048 47 1 -0.000000043 0.000000821 0.000000323 48 1 -0.000000024 0.000005493 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000053 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= -3.27D-11 DEPred=-1.70D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.03765513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.823440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591627 2.605003 2 9 0 -3.552940 -0.920441 1.743602 3 9 0 -6.929929 -0.948418 -1.487216 4 8 0 -0.781897 0.294394 -1.226500 5 7 0 -2.161040 1.985835 0.795415 6 7 0 1.557121 -1.052902 0.243444 7 7 0 -1.950181 2.721876 -0.316305 8 7 0 -3.767394 3.465822 0.787319 9 7 0 8.635600 0.817439 -1.739839 10 6 0 -1.499673 -0.194229 -0.122513 11 6 0 -0.867842 -1.558429 0.270553 12 6 0 -1.360710 0.809224 1.041886 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773114 -2.485101 -0.938203 15 6 0 0.485776 -1.379700 0.890914 16 6 0 -3.928624 -0.755490 0.453840 17 6 0 -3.409843 -0.237400 -1.795165 18 6 0 2.648439 -0.944558 1.073027 19 6 0 -5.262026 -0.945812 0.152891 20 6 0 -4.739064 -0.419196 -2.150571 21 6 0 -3.254272 2.433124 1.428317 22 6 0 2.387832 -1.199261 2.391997 23 6 0 -5.642920 -0.770314 -1.165489 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938412 3.596710 -0.272063 26 6 0 5.117094 -0.566050 1.250325 27 6 0 4.007917 -0.215439 -0.858602 28 6 0 6.324077 -0.208095 0.682058 29 6 0 5.210716 0.143325 -1.437218 30 6 0 6.377859 0.149773 -0.668837 31 6 0 7.623587 0.518350 -1.260292 32 1 0 -1.528126 -1.995596 1.020881 33 1 0 -0.314376 1.100773 1.115751 34 1 0 -1.681934 0.381185 1.986593 35 1 0 -0.089572 -2.061825 -1.669579 36 1 0 -1.750887 -2.614210 -1.399426 37 1 0 -0.400411 -3.461580 -0.634102 38 1 0 -1.004129 1.236104 -1.314573 39 1 0 -2.679878 0.031739 -2.543819 40 1 0 -5.973355 -1.216745 0.917408 41 1 0 -5.075842 -0.292645 -3.168440 42 1 0 -3.625280 1.984728 2.334749 43 1 0 3.061752 -1.176713 3.230777 44 1 0 -3.056488 4.353960 -1.028619 45 1 0 5.093244 -0.849817 2.293107 46 1 0 3.098776 -0.222753 -1.441249 47 1 0 7.227968 -0.206507 1.273742 48 1 0 5.254323 0.419985 -2.480714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046698 2.975088 0.000000 6 N 2.557870 5.327358 8.662339 3.073589 4.833561 7 N 5.861038 4.480907 6.296029 2.843591 1.349866 8 N 7.011089 4.494416 5.887330 4.798606 2.184217 9 N 9.332586 12.795121 15.667411 9.445970 11.151686 10 C 3.792999 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549700 2.879239 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167454 6.369395 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203664 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237576 9.914635 4.311616 5.638737 19 C 6.511296 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125807 4.594477 21 C 5.787859 3.381569 5.783219 4.211278 1.340071 22 C 1.711849 5.982552 10.096133 5.037034 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607270 11.057439 5.101442 6.625309 25 C 6.977963 4.984496 6.169845 4.057931 2.082963 26 C 4.699758 8.691283 12.360060 6.455471 7.725949 27 C 4.959936 8.027145 10.980387 4.830900 6.755546 28 C 6.070184 9.959407 13.450744 7.374955 8.764895 29 C 6.275319 9.383544 12.189736 5.998219 7.919740 30 C 6.752022 10.275505 13.378079 7.182897 8.855956 31 C 8.175697 11.662258 14.629003 8.408534 10.105363 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250932 3.868824 7.398660 2.520906 2.072708 34 H 3.180736 2.292148 6.432468 3.337899 2.055079 35 H 4.378748 4.994745 6.932779 2.495476 5.172110 36 H 4.823059 3.999360 5.441052 3.070639 5.113313 37 H 3.908734 4.695669 7.048290 3.821493 5.900649 38 H 5.136585 4.527644 6.317994 0.971577 2.520434 39 H 6.388163 4.477819 4.487767 2.325220 3.903609 40 H 6.927740 2.574646 2.601778 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646004 2.965585 5.842214 4.860510 2.124513 43 H 2.444682 6.784654 11.051936 6.066722 6.573451 44 H 7.932862 5.979212 6.582482 4.657574 3.120407 45 H 4.431690 8.663916 12.603859 6.943640 7.931496 46 H 4.881838 7.407791 10.055030 3.920864 6.127494 47 H 6.771005 10.814733 14.443662 8.405953 9.653425 48 H 7.094599 9.859486 12.301039 6.166423 8.256664 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004651 2.252489 0.000000 9 N 7.585279 10.849521 12.931927 0.000000 10 C 3.196127 2.957056 4.400719 10.313243 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552290 2.418759 3.593668 10.376140 1.543390 13 C 4.629815 3.287475 4.147084 11.734616 1.526369 14 C 2.979510 5.374463 6.881616 10.003664 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074240 4.237532 12.850917 2.558710 17 C 5.430627 3.615930 4.528898 12.091669 2.539366 18 C 1.375108 6.043202 7.790764 6.845652 4.381682 19 C 6.820589 4.963910 4.700951 14.136319 3.846561 20 C 6.765710 4.583528 4.966760 13.437991 3.828483 21 C 6.058531 2.197211 1.319333 12.410347 3.519471 22 C 2.308199 6.444267 7.888270 7.757175 4.737673 23 C 7.342039 5.152943 5.027515 14.378004 4.311168 24 C 2.445796 6.799582 8.708863 5.379373 5.489846 25 C 6.488024 1.320565 1.351530 11.993184 4.057531 26 C 3.731520 7.950545 9.767522 4.820271 6.767904 27 C 2.814650 6.664896 8.758779 4.822745 5.556602 28 C 4.861065 8.834298 10.739951 3.501492 7.865023 29 C 4.195753 7.693103 9.828226 3.503690 6.846292 30 C 5.051554 8.723317 10.772314 2.586546 7.903943 31 C 6.444538 9.869330 11.942979 1.159134 9.221506 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983578 2.711940 4.198173 9.398763 2.148315 34 H 3.947993 3.294561 3.911827 10.978530 2.193775 35 H 2.718304 5.308202 7.079379 9.188238 2.805301 36 H 4.009940 5.448549 6.768674 10.944004 2.747713 37 H 3.225484 6.382626 7.832363 10.058935 3.485065 38 H 3.771866 2.024616 4.126164 9.658184 1.926766 39 H 5.186274 3.568068 4.906333 11.371181 2.703085 40 H 7.562350 5.763741 5.177801 14.987343 4.705402 41 H 7.497676 5.195360 5.611251 13.830287 4.698547 42 H 6.360663 3.221403 2.146714 12.972819 3.912058 43 H 3.347148 7.273257 8.611671 7.729906 5.745992 44 H 7.220643 2.096426 2.142850 12.235920 4.891904 45 H 4.092252 8.317203 9.970108 5.620737 7.052061 46 H 2.429823 5.952168 8.106565 5.641594 4.783891 47 H 5.825496 9.764328 11.602612 3.480167 8.838630 48 H 4.822835 7.866908 10.067201 3.484237 7.180169 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169652 3.064034 1.389536 3.858314 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869316 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792490 2.524273 3.430220 5.995457 5.367904 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508038 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490045 6.151604 26 C 6.145260 6.625463 8.270999 6.570156 4.715962 27 C 5.181857 5.786532 6.988431 5.293010 4.101437 28 C 7.329150 7.760179 9.367131 7.627590 5.958358 29 C 6.539214 7.055000 8.251925 6.554682 5.483143 30 C 7.503372 7.952792 9.363884 7.625715 6.284007 31 C 8.874731 9.279129 10.659605 8.923510 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616016 34 H 2.714709 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728594 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039498 3.415598 5.665204 6.461241 41 H 5.579978 5.722165 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750658 6.231087 5.504981 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334619 6.780228 8.538498 6.894177 4.845170 46 H 4.521986 5.207490 6.144309 4.512516 3.688533 47 H 8.268991 8.651639 10.348437 8.608252 6.854202 48 H 6.997463 7.504591 8.500734 6.866502 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188883 6.810063 4.132191 4.811318 22 C 6.622008 7.215992 1.368383 7.974846 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707099 1.466545 9.218333 9.076055 25 C 4.522068 4.152407 7.324294 5.119988 4.785252 26 C 9.082691 9.060445 2.503789 10.443884 10.427439 27 C 8.062434 7.476684 2.472041 9.353524 8.844228 28 C 10.269839 10.044237 3.769025 11.621620 11.421972 29 C 9.376113 8.636384 3.748344 10.648615 9.991167 30 C 10.406896 9.859901 4.259134 11.720174 11.229659 31 C 11.747957 11.072210 5.686526 13.045301 12.430073 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454892 3.600483 5.440115 5.705877 34 H 2.947707 4.203572 4.619992 4.235617 5.206033 35 H 4.577525 3.790581 4.033221 5.596532 4.954529 36 H 3.410568 2.925402 5.315527 4.185850 3.783055 37 H 4.577644 4.560711 4.306411 5.530257 5.511777 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337458 4.694727 7.037912 4.003437 5.209363 43 H 7.533536 8.247664 2.209210 8.877612 9.507127 44 H 5.391176 4.668301 8.064576 5.860713 5.183903 45 H 9.207925 9.454709 2.733979 10.574562 10.798425 46 H 7.297912 6.518251 2.654315 8.542079 7.872322 47 H 11.200141 11.071683 4.642961 12.561960 12.449136 48 H 9.711841 8.716072 4.613208 10.926796 10.033991 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763979 8.793900 0.000000 24 C 7.855551 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213778 8.082002 0.000000 26 C 8.894182 3.025433 11.029768 1.398347 9.194422 27 C 8.061282 3.762842 9.671645 1.398261 7.945313 28 C 9.963820 4.404580 12.121821 2.416876 10.058857 29 C 9.225535 4.943087 10.895412 2.416971 8.927024 30 C 10.118779 5.206622 12.066166 2.792830 9.941414 31 C 11.367620 6.610789 13.329285 4.220241 11.045756 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616621 3.878311 34 H 2.644687 4.384650 5.191434 5.897525 4.125514 35 H 6.310060 4.835075 5.723791 4.810863 6.487523 36 H 5.977615 5.788434 4.313073 6.336928 6.423138 37 H 6.866268 4.695707 5.916856 5.335833 7.509459 38 H 3.744255 5.583464 5.056315 5.568229 3.225018 39 H 4.677013 7.180482 3.364922 7.309980 4.235178 40 H 4.579955 8.490240 2.155678 9.945884 5.813353 41 H 5.646071 9.351302 2.135780 9.736809 5.299499 42 H 1.077185 6.804306 4.890071 8.198316 3.140979 43 H 7.494795 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495851 5.741651 8.693340 1.076914 45 H 9.011469 2.729678 11.279779 2.155525 9.532009 46 H 7.459846 4.019053 8.763168 2.137852 7.238987 47 H 10.810591 5.065863 13.112112 3.397103 10.963998 48 H 9.577548 5.880650 11.040676 3.397268 9.060388 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111399 8.060215 7.485268 8.364350 33 H 5.683069 4.930791 6.780139 6.161250 6.991078 34 H 6.904065 6.389484 8.132975 7.699850 8.489118 35 H 6.154067 4.566863 7.078235 5.745409 6.907989 36 H 7.641027 6.261822 8.679114 7.487947 8.616837 37 H 6.509840 5.479160 7.585261 6.717521 7.680366 38 H 6.877196 5.237890 7.731420 6.311379 7.489382 39 H 8.691699 6.901279 9.567393 7.968594 9.250518 40 H 11.114508 10.187376 12.340973 11.509888 12.527412 41 H 11.112883 9.373153 12.032940 10.440330 11.731625 42 H 9.171234 8.561771 10.321316 9.782297 10.604310 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415113 10.570419 9.286714 10.334966 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306386 3.327115 0.000000 34 H 9.856662 2.570087 1.773806 0.000000 35 H 8.143564 3.051623 4.220264 4.676699 0.000000 36 H 9.884991 2.508026 4.710709 4.521314 1.771463 37 H 8.978669 2.481899 4.887173 4.824644 1.768657 38 H 8.657690 4.021543 2.529931 3.476781 3.440753 39 H 10.394499 4.259543 4.486745 4.652165 3.443398 40 H 13.879113 4.514131 6.118356 4.702429 6.482713 41 H 12.867566 5.747760 6.554958 6.208625 5.499043 42 H 11.900067 4.686926 3.637227 2.543453 6.701527 43 H 6.622180 5.159573 4.588957 5.145639 5.893026 44 H 11.350311 6.844939 4.764527 5.173378 7.097585 45 H 4.571779 6.839145 5.867991 6.892920 6.635768 46 H 4.588670 5.532927 4.465376 5.913546 3.687801 47 H 2.665194 8.940579 7.656428 8.957672 8.102575 48 H 2.666931 8.006111 6.663966 8.250454 5.947649 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028812 4.587620 2.402014 0.000000 40 H 5.014965 6.205173 5.974230 4.938198 0.000000 41 H 4.424297 6.190692 4.727869 2.497203 4.284116 42 H 6.213505 6.991146 4.555044 5.339324 4.215654 43 H 6.831301 5.669610 6.558452 8.232413 9.326653 44 H 7.099119 8.263961 3.743657 4.595570 6.582392 45 H 7.974334 6.750563 7.385417 9.197522 11.157813 46 H 5.407406 4.835886 4.356391 5.888401 9.426285 47 H 9.672781 8.510437 8.749167 10.620543 13.244715 48 H 7.710284 7.102995 6.418267 7.943944 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129898 0.000000 43 H 10.389995 7.450770 0.000000 44 H 5.499779 4.153195 9.282438 0.000000 45 H 11.556351 9.167826 2.261204 10.224054 0.000000 46 H 8.355385 8.021475 4.768568 7.681395 4.279781 47 H 13.081443 11.122960 4.704108 11.483411 2.451530 48 H 10.377529 10.221764 6.322811 9.308830 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695165973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296836570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000447 -0.000003578 -0.000002012 2 9 0.000000230 -0.000003779 -0.000001411 3 9 0.000000390 -0.000000415 -0.000001671 4 8 -0.000000010 0.000001274 0.000000501 5 7 -0.000001181 -0.000001753 0.000003090 6 7 0.000000243 0.000000232 -0.000001304 7 7 -0.000000886 -0.000000194 0.000003894 8 7 -0.000001312 -0.000002630 0.000005134 9 7 -0.000000259 0.000005622 0.000001964 10 6 0.000000087 -0.000000382 -0.000000311 11 6 0.000000470 -0.000000706 -0.000002136 12 6 -0.000000374 -0.000002016 0.000001237 13 6 0.000000102 -0.000000468 -0.000000584 14 6 0.000000939 0.000001110 -0.000003438 15 6 0.000000442 -0.000000969 -0.000001866 16 6 0.000000235 -0.000002078 -0.000001257 17 6 0.000000189 0.000001321 -0.000000375 18 6 0.000000230 -0.000000659 -0.000001060 19 6 0.000000261 -0.000002152 -0.000001602 20 6 0.000000280 0.000001342 -0.000000764 21 6 -0.000001028 -0.000003304 0.000003298 22 6 0.000000144 -0.000002459 -0.000001265 23 6 0.000000332 -0.000000426 -0.000001179 24 6 0.000000185 0.000000745 -0.000000434 25 6 -0.000001330 -0.000000744 0.000004986 26 6 0.000000115 0.000000113 -0.000000274 27 6 0.000000120 0.000002675 0.000000074 28 6 -0.000000012 0.000001379 0.000000191 29 6 0.000000106 0.000003962 0.000000727 30 6 -0.000000034 0.000003302 0.000000810 31 6 -0.000000213 0.000004583 0.000001316 32 1 0.000000628 -0.000002011 -0.000002790 33 1 -0.000000464 -0.000001737 0.000001739 34 1 -0.000000350 -0.000003411 0.000000575 35 1 0.000000810 0.000002343 -0.000002785 36 1 0.000001006 0.000001363 -0.000003700 37 1 0.000001266 0.000000750 -0.000004813 38 1 -0.000000420 0.000001570 0.000001836 39 1 0.000000114 0.000002659 0.000000025 40 1 0.000000366 -0.000003501 -0.000001989 41 1 0.000000268 0.000002672 -0.000000621 42 1 -0.000000875 -0.000004606 0.000002638 43 1 0.000000170 -0.000003496 -0.000001320 44 1 -0.000001572 0.000000393 0.000006141 45 1 0.000000122 -0.000001390 -0.000000714 46 1 0.000000118 0.000003176 0.000000034 47 1 -0.000000055 0.000000833 0.000000350 48 1 -0.000000037 0.000005444 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006141 RMS 0.000001974 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 0.000000055 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= 4.14D-11 DEPred=-1.82D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.51269277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 -0.00000 0.00000 -0.00001 -0.00001 1.96303 D14 -2.24692 0.00000 0.00000 -0.00000 -0.00000 -2.24693 D15 -0.17737 -0.00000 0.00000 -0.00000 -0.00000 -0.17738 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 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D47 1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00001 -0.00001 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94834 -0.00000 0.00000 -0.00001 -0.00001 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00001 -0.00001 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00001 -0.00001 1.85418 D64 -1.27729 -0.00000 0.00000 -0.00002 -0.00002 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3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.961622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591603 2.605002 2 9 0 -3.552945 -0.920472 1.743589 3 9 0 -6.929920 -0.948429 -1.487244 4 8 0 -0.781896 0.294421 -1.226483 5 7 0 -2.161064 1.985834 0.795442 6 7 0 1.557126 -1.052893 0.243440 7 7 0 -1.950198 2.721893 -0.316265 8 7 0 -3.767430 3.465809 0.787349 9 7 0 8.635622 0.817373 -1.739858 10 6 0 -1.499676 -0.194217 -0.122505 11 6 0 -0.867837 -1.558416 0.270551 12 6 0 -1.360729 0.809225 1.041906 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773106 -2.485079 -0.938213 15 6 0 0.485781 -1.379684 0.890911 16 6 0 -3.928624 -0.755506 0.453828 17 6 0 -3.409838 -0.237378 -1.795167 18 6 0 2.648444 -0.944545 1.073023 19 6 0 -5.262024 -0.945835 0.152871 20 6 0 -4.739055 -0.419179 -2.150581 21 6 0 -3.254307 2.433106 1.428338 22 6 0 2.387835 -1.199237 2.391995 23 6 0 -5.642914 -0.770320 -1.165508 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938436 3.596719 -0.272022 26 6 0 5.117091 -0.565986 1.250334 27 6 0 4.007939 -0.215513 -0.858628 28 6 0 6.324078 -0.208049 0.682064 29 6 0 5.210741 0.143233 -1.437248 30 6 0 6.377874 0.149741 -0.668851 31 6 0 7.623605 0.518299 -1.260311 32 1 0 -1.528118 -1.995592 1.020877 33 1 0 -0.314397 1.100780 1.115784 34 1 0 -1.681959 0.381174 1.986605 35 1 0 -0.089568 -2.061793 -1.669586 36 1 0 -1.750879 -2.614190 -1.399435 37 1 0 -0.400397 -3.461558 -0.634119 38 1 0 -1.004131 1.236132 -1.314548 39 1 0 -2.679871 0.031777 -2.543813 40 1 0 -5.973354 -1.216784 0.917381 41 1 0 -5.075831 -0.292615 -3.168449 42 1 0 -3.625323 1.984693 2.334759 43 1 0 3.061755 -1.176690 3.230775 44 1 0 -3.056508 4.353979 -1.028567 45 1 0 5.093231 -0.849689 2.293134 46 1 0 3.098806 -0.222872 -1.441287 47 1 0 7.227959 -0.206413 1.273761 48 1 0 5.254358 0.419833 -2.480759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945815 3.359008 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662340 3.073590 4.833581 7 N 5.861021 4.480917 6.296037 2.843597 1.349866 8 N 7.011079 4.494426 5.887326 4.798607 2.184216 9 N 9.332587 12.795143 15.667418 9.445988 11.151748 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809154 12 C 3.549689 2.879240 6.364105 2.397011 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167441 6.369387 2.794423 4.992098 15 C 1.745063 4.153221 7.799629 2.982112 4.282712 16 C 5.203666 1.353452 3.579491 3.718561 3.279621 17 C 6.194918 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237585 9.914638 4.311612 5.638754 19 C 6.511299 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594472 21 C 5.787852 3.381575 5.783210 4.211278 1.340071 22 C 1.711849 5.982559 10.096136 5.037023 5.778075 23 C 7.454661 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607283 11.057441 5.101445 6.625339 25 C 6.977949 4.984508 6.169852 4.057934 2.082963 26 C 4.699758 8.691288 12.360059 6.455461 7.725947 27 C 4.959938 8.027171 10.980395 4.830928 6.755626 28 C 6.070184 9.959416 13.450744 7.374950 8.764908 29 C 6.275321 9.383571 12.189745 5.998248 7.919823 30 C 6.752024 10.275524 13.378083 7.182909 8.856007 31 C 8.175698 11.662279 14.629008 8.408550 10.105421 32 H 2.792025 2.403772 6.047039 3.294182 4.037721 33 H 3.250910 3.868823 7.398659 2.520910 2.072708 34 H 3.180734 2.292145 6.432462 3.337900 2.055078 35 H 4.378753 4.994734 6.932766 2.495477 5.172113 36 H 4.823063 3.999340 5.441042 3.070645 5.113311 37 H 3.908745 4.695654 7.048284 3.821494 5.900650 38 H 5.136568 4.527648 6.317998 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903604 40 H 6.927745 2.574645 2.601779 5.816454 4.980481 41 H 8.293886 5.180879 2.587313 4.749076 5.422143 42 H 5.646003 2.965587 5.842197 4.860509 2.124513 43 H 2.444681 6.784661 11.051940 6.066711 6.573451 44 H 7.932846 5.979225 6.582494 4.657578 3.120406 45 H 4.431689 8.663912 12.603855 6.943616 7.931461 46 H 4.881841 7.407826 10.055043 3.920916 6.127608 47 H 6.771004 10.814736 14.443659 8.405940 9.653419 48 H 7.094602 9.859520 12.301051 6.166466 8.256776 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585280 10.849581 12.932003 0.000000 10 C 3.196135 2.957061 4.400720 10.313264 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553947 12 C 3.552311 2.418760 3.593668 10.376190 1.543391 13 C 4.629819 3.287482 4.147084 11.734631 1.526369 14 C 2.979504 5.374469 6.881613 10.003649 2.537978 15 C 1.293751 4.920792 6.448204 8.841262 2.524754 16 C 5.497832 4.074250 4.237537 12.850934 2.558710 17 C 5.430628 3.615934 4.528891 12.091678 2.539367 18 C 1.375108 6.043211 7.790781 6.845653 4.381686 19 C 6.820592 4.963920 4.700955 14.136333 3.846561 20 C 6.765710 4.583533 4.966752 13.437997 3.828483 21 C 6.058553 2.197211 1.319333 12.410418 3.519470 22 C 2.308199 6.444258 7.888272 7.757176 4.737670 23 C 7.342040 5.152952 5.027513 14.378012 4.311168 24 C 2.445797 6.799605 8.708896 5.379374 5.489855 25 C 6.488040 1.320565 1.351530 11.993254 4.057534 26 C 3.731523 7.950532 9.767519 4.820270 6.767902 27 C 2.814648 6.664976 8.758866 4.822746 5.556631 28 C 4.861067 8.834300 10.739965 3.501491 7.865026 29 C 4.195752 7.693188 9.828321 3.503690 6.846322 30 C 5.051555 8.723363 10.772373 2.586546 7.903960 31 C 6.444538 9.869384 11.943048 1.159134 9.221525 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983604 2.711939 4.198174 9.398823 2.148316 34 H 3.948018 3.294560 3.911826 10.978583 2.193774 35 H 2.718299 5.308208 7.079378 9.188225 2.805300 36 H 4.009936 5.448556 6.768670 10.943990 2.747712 37 H 3.225473 6.382630 7.832362 10.058905 3.485065 38 H 3.771869 2.024622 4.126166 9.658214 1.926766 39 H 5.186274 3.568069 4.906322 11.371187 2.703085 40 H 7.562354 5.763752 5.177808 14.987358 4.705402 41 H 7.497676 5.195363 5.611240 13.830289 4.698548 42 H 6.360686 3.221403 2.146713 12.972892 3.912055 43 H 3.347149 7.273247 8.611672 7.729908 5.745989 44 H 7.220657 2.096426 2.142850 12.235989 4.891908 45 H 4.092257 8.317154 9.970066 5.620735 7.052047 46 H 2.429818 5.952290 8.106688 5.641594 4.783936 47 H 5.825499 9.764309 11.602603 3.480166 8.838626 48 H 4.822832 7.867029 10.067331 3.484239 7.180209 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858302 4.479689 17 C 3.531870 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376088 5.854066 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869304 5.811213 20 C 4.705962 4.807706 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430216 5.995453 5.367910 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508066 6.981466 5.285538 3.572003 25 C 5.581862 3.462035 4.001978 6.490048 6.151606 26 C 6.145263 6.625466 8.270997 6.570165 4.715964 27 C 5.181856 5.786598 6.988452 5.292981 4.101436 28 C 7.329152 7.760192 9.367133 7.627593 5.958360 29 C 6.539213 7.055067 8.251946 6.554654 5.483143 30 C 7.503373 7.952835 9.363896 7.625702 6.284008 31 C 8.874732 9.279175 10.659619 8.923496 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893525 4.194756 3.000044 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731806 39 H 3.705784 3.898967 2.123131 3.542354 4.879642 40 H 5.157655 5.039497 3.415598 5.665190 6.461243 41 H 5.579981 5.722161 3.413908 5.319238 6.970771 42 H 4.941488 2.860346 3.750650 6.231079 5.504989 43 H 4.934606 5.319152 7.125326 5.813648 3.485945 44 H 6.436956 4.441599 4.785249 7.210742 7.007646 45 H 6.334624 6.780204 8.538488 6.894201 4.845175 46 H 4.521983 5.207584 6.144340 4.512468 3.688531 47 H 8.268994 8.651638 10.348434 8.608263 6.854204 48 H 6.997461 7.504677 8.500763 6.866461 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188873 6.810084 4.132188 4.811306 22 C 6.622012 7.215990 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707101 1.466546 9.218340 9.076056 25 C 4.522078 4.152407 7.324305 5.119999 4.785253 26 C 9.082692 9.060440 2.503790 10.443885 10.427435 27 C 8.062454 7.476697 2.472042 9.353540 8.844237 28 C 10.269844 10.044235 3.769026 11.621623 11.421969 29 C 9.376135 8.636398 3.748345 10.648632 9.991177 30 C 10.406910 9.859906 4.259135 11.720185 11.229662 31 C 11.747972 11.072217 5.686526 13.045313 12.430077 32 H 2.760758 3.816057 4.307098 3.974604 4.780517 33 H 4.116627 4.454892 3.600502 5.440115 5.705876 34 H 2.947703 4.203567 4.620016 4.235611 5.206027 35 H 4.577514 3.790575 4.033219 5.596518 4.954521 36 H 3.410552 2.925403 5.315525 4.185833 3.783053 37 H 4.577633 4.560713 4.306405 5.530247 5.511776 38 H 3.955557 2.861757 4.878232 5.004393 4.169972 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858597 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337452 4.694712 7.037938 4.003426 5.209345 43 H 7.533540 8.247662 2.209210 8.877617 9.507127 44 H 5.391189 4.668305 8.064584 5.860727 5.183909 45 H 9.207919 9.454698 2.733981 10.574558 10.798416 46 H 7.297941 6.518274 2.654316 8.542102 7.872339 47 H 11.200140 11.071676 4.642962 12.561959 12.449130 48 H 9.711869 8.716092 4.613208 10.926818 10.034006 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763970 8.793903 0.000000 24 C 7.855586 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213784 8.082028 0.000000 26 C 8.894186 3.025431 11.029766 1.398348 9.194411 27 C 8.061365 3.762845 9.671657 1.398261 7.945397 28 C 9.963838 4.404580 12.121821 2.416876 10.058861 29 C 9.225625 4.943089 10.895423 2.416971 8.927116 30 C 10.118837 5.206624 12.066172 2.792830 9.941467 31 C 11.367686 6.610791 13.329292 4.220241 11.045818 32 H 4.770651 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771055 6.090845 4.616655 3.878310 34 H 2.644686 4.384662 5.191428 5.897559 4.125513 35 H 6.310057 4.835077 5.723779 4.810858 6.487526 36 H 5.977607 5.788436 4.313063 6.336923 6.423140 37 H 6.866264 4.695711 5.916850 5.335819 7.509462 38 H 3.744257 5.583450 5.056319 5.568236 3.225022 39 H 4.677001 7.180477 3.364923 7.309979 4.235174 40 H 4.579955 8.490246 2.155678 9.945892 5.813365 41 H 5.646057 9.351301 2.135780 9.736808 5.299497 42 H 1.077184 6.804319 4.890055 8.198355 3.140979 43 H 7.494802 1.076210 9.760313 2.939980 8.429550 44 H 3.124942 8.495842 5.741662 8.693363 1.076915 45 H 9.011437 2.729675 11.279774 2.155525 9.531959 46 H 7.459961 4.019057 8.763186 2.137852 7.239112 47 H 10.810590 5.065861 13.112109 3.397103 10.963979 48 H 9.577667 5.880653 11.040692 3.397268 9.060519 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683070 4.930875 6.780155 6.161334 6.991130 34 H 6.904077 6.389548 8.132996 7.699916 8.489164 35 H 6.154077 4.566833 7.078239 5.745381 6.907977 36 H 7.641036 6.261798 8.679117 7.487922 8.616826 37 H 6.509852 5.479109 7.585263 6.717471 7.680341 38 H 6.877180 5.237937 7.731414 6.311428 7.489403 39 H 8.691691 6.901291 9.567387 7.968606 9.250521 40 H 11.114511 10.187392 12.340978 11.509905 12.527424 41 H 11.112877 9.373159 12.032935 10.440335 11.731625 42 H 9.171245 8.561852 10.321342 9.782385 10.604370 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808525 8.415197 10.570418 9.286808 10.335017 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306443 3.327108 0.000000 34 H 9.856712 2.570080 1.773806 0.000000 35 H 8.143550 3.051623 4.220274 4.676701 0.000000 36 H 9.884978 2.508026 4.710712 4.521307 1.771463 37 H 8.978641 2.481899 4.887176 4.824643 1.768657 38 H 8.657716 4.021543 2.529934 3.476782 3.440754 39 H 10.394504 4.259551 4.486746 4.652160 3.443397 40 H 13.879126 4.514130 6.118354 4.702423 6.482699 41 H 12.867566 5.747769 6.554957 6.208619 5.499037 42 H 11.900135 4.686920 3.637228 2.543452 6.701522 43 H 6.622183 5.159572 4.588950 5.145651 5.893028 44 H 11.350372 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867958 6.892908 6.635793 46 H 4.588669 5.532921 4.465493 5.913631 3.687747 47 H 2.665194 8.940582 7.656426 8.957681 8.102588 48 H 2.666931 8.006105 6.664072 8.250535 5.947606 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028823 4.587627 2.402014 0.000000 40 H 5.014945 6.205160 5.974235 4.938198 0.000000 41 H 4.424300 6.190695 4.727871 2.497203 4.284116 42 H 6.213491 6.991139 4.555045 5.339310 4.215646 43 H 6.831303 5.669614 6.558437 8.232408 9.326661 44 H 7.099125 8.263965 3.743662 4.595569 6.582409 45 H 7.974357 6.750601 7.385380 9.197508 11.157811 46 H 5.407365 4.835807 4.356472 5.888423 9.426307 47 H 9.672792 8.510452 8.749148 10.620533 13.244717 48 H 7.710247 7.102925 6.418340 7.943964 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129879 0.000000 43 H 10.389994 7.450785 0.000000 44 H 5.499782 4.153195 9.282426 0.000000 45 H 11.556342 9.167804 2.261193 10.223996 0.000000 46 H 8.355397 8.021582 4.768575 7.681523 4.279781 47 H 13.081434 11.122967 4.704105 11.483386 2.451529 48 H 10.377539 10.221876 6.322818 9.308967 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683838087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285508785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3346 447. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000283 -0.000003283 -0.000002129 2 9 0.000000127 -0.000003817 -0.000001364 3 9 0.000000426 -0.000000417 -0.000001640 4 8 -0.000000129 0.000001657 0.000000558 5 7 -0.000000440 -0.000002102 0.000002604 6 7 0.000000415 0.000000229 -0.000001185 7 7 -0.000001140 -0.000000321 0.000003944 8 7 -0.000001389 -0.000002354 0.000004610 9 7 -0.000000185 0.000005677 0.000001814 10 6 -0.000000007 -0.000000367 -0.000000130 11 6 0.000000562 -0.000000704 -0.000002124 12 6 -0.000000423 -0.000001968 0.000001209 13 6 0.000000182 -0.000000320 -0.000000648 14 6 0.000000925 0.000000996 -0.000003462 15 6 0.000000375 -0.000001264 -0.000001701 16 6 0.000000174 -0.000002106 -0.000001116 17 6 0.000000133 0.000001306 -0.000000448 18 6 0.000000238 -0.000000450 -0.000000973 19 6 0.000000328 -0.000002146 -0.000001481 20 6 0.000000232 0.000001328 -0.000000743 21 6 -0.000001048 -0.000003181 0.000003530 22 6 0.000000351 -0.000002667 -0.000001549 23 6 0.000000307 -0.000000379 -0.000001473 24 6 0.000000089 0.000000740 -0.000000367 25 6 -0.000001371 -0.000000666 0.000005192 26 6 0.000000054 0.000000056 -0.000000358 27 6 0.000000071 0.000002716 0.000000146 28 6 -0.000000005 0.000001303 0.000000365 29 6 -0.000000105 0.000003959 0.000000675 30 6 -0.000000065 0.000003281 0.000000762 31 6 -0.000000086 0.000004604 0.000001492 32 1 0.000000621 -0.000002027 -0.000002806 33 1 -0.000000574 -0.000001683 0.000001674 34 1 -0.000000263 -0.000003506 0.000000602 35 1 0.000000841 0.000002359 -0.000002810 36 1 0.000001016 0.000001349 -0.000003693 37 1 0.000001276 0.000000765 -0.000004823 38 1 -0.000000392 0.000001441 0.000001881 39 1 0.000000117 0.000002643 0.000000024 40 1 0.000000323 -0.000003503 -0.000001964 41 1 0.000000287 0.000002659 -0.000000569 42 1 -0.000000966 -0.000004728 0.000002869 43 1 0.000000188 -0.000003501 -0.000001330 44 1 -0.000001563 0.000000304 0.000006212 45 1 0.000000119 -0.000001435 -0.000000735 46 1 0.000000157 0.000003212 0.000000048 47 1 -0.000000042 0.000000821 0.000000324 48 1 -0.000000024 0.000005494 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001975 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 0.000000058 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= -3.37D-11 DEPred=-1.96D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.24269914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.158731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591628 2.605003 2 9 0 -3.552940 -0.920440 1.743602 3 9 0 -6.929930 -0.948417 -1.487214 4 8 0 -0.781897 0.294392 -1.226502 5 7 0 -2.161038 1.985835 0.795413 6 7 0 1.557120 -1.052903 0.243444 7 7 0 -1.950181 2.721875 -0.316308 8 7 0 -3.767392 3.465823 0.787319 9 7 0 8.635599 0.817443 -1.739837 10 6 0 -1.499673 -0.194230 -0.122514 11 6 0 -0.867842 -1.558430 0.270553 12 6 0 -1.360709 0.809224 1.041885 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773114 -2.485102 -0.938204 15 6 0 0.485776 -1.379701 0.890913 16 6 0 -3.928624 -0.755489 0.453841 17 6 0 -3.409844 -0.237401 -1.795165 18 6 0 2.648438 -0.944559 1.073027 19 6 0 -5.262027 -0.945811 0.152892 20 6 0 -4.739065 -0.419196 -2.150571 21 6 0 -3.254268 2.433126 1.428317 22 6 0 2.387831 -1.199262 2.391997 23 6 0 -5.642921 -0.770314 -1.165488 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938411 3.596709 -0.272065 26 6 0 5.117093 -0.566051 1.250325 27 6 0 4.007916 -0.215436 -0.858601 28 6 0 6.324077 -0.208096 0.682059 29 6 0 5.210715 0.143328 -1.437217 30 6 0 6.377858 0.149774 -0.668835 31 6 0 7.623586 0.518352 -1.260290 32 1 0 -1.528127 -1.995596 1.020881 33 1 0 -0.314374 1.100773 1.115748 34 1 0 -1.681932 0.381186 1.986592 35 1 0 -0.089572 -2.061827 -1.669579 36 1 0 -1.750887 -2.614211 -1.399427 37 1 0 -0.400412 -3.461581 -0.634102 38 1 0 -1.004129 1.236102 -1.314575 39 1 0 -2.679879 0.031737 -2.543819 40 1 0 -5.973356 -1.216743 0.917410 41 1 0 -5.075844 -0.292646 -3.168439 42 1 0 -3.625276 1.984730 2.334751 43 1 0 3.061752 -1.176715 3.230777 44 1 0 -3.056487 4.353958 -1.028621 45 1 0 5.093244 -0.849821 2.293106 46 1 0 3.098775 -0.222749 -1.441248 47 1 0 7.227967 -0.206509 1.273742 48 1 0 5.254322 0.419990 -2.480712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945826 3.359001 6.046698 2.975088 0.000000 6 N 2.557870 5.327357 8.662339 3.073589 4.833560 7 N 5.861038 4.480906 6.296027 2.843591 1.349866 8 N 7.011087 4.494416 5.887331 4.798607 2.184217 9 N 9.332586 12.795119 15.667412 9.445969 11.151682 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549700 2.879240 6.364108 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167455 6.369396 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203664 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914635 4.311616 5.638736 19 C 6.511295 2.334947 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125807 4.594477 21 C 5.787857 3.381569 5.783221 4.211278 1.340071 22 C 1.711849 5.982552 10.096132 5.037035 5.778074 23 C 7.454657 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057439 5.101442 6.625307 25 C 6.977963 4.984496 6.169845 4.057931 2.082963 26 C 4.699758 8.691282 12.360060 6.455472 7.725947 27 C 4.959936 8.027144 10.980387 4.830899 6.755542 28 C 6.070184 9.959406 13.450744 7.374955 8.764893 29 C 6.275319 9.383542 12.189737 5.998218 7.919736 30 C 6.752022 10.275503 13.378079 7.182897 8.855952 31 C 8.175697 11.662257 14.629004 8.408534 10.105359 32 H 2.792024 2.403780 6.047033 3.294182 4.037723 33 H 3.250932 3.868825 7.398660 2.520905 2.072708 34 H 3.180735 2.292149 6.432469 3.337899 2.055079 35 H 4.378748 4.994746 6.932780 2.495476 5.172110 36 H 4.823059 3.999361 5.441054 3.070638 5.113314 37 H 3.908734 4.695669 7.048291 3.821493 5.900650 38 H 5.136585 4.527644 6.317994 0.971577 2.520434 39 H 6.388162 4.477819 4.487767 2.325220 3.903610 40 H 6.927739 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422149 42 H 5.646002 2.965586 5.842217 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066723 6.573451 44 H 7.932862 5.979211 6.582480 4.657574 3.120407 45 H 4.431690 8.663916 12.603859 6.943641 7.931496 46 H 4.881838 7.407790 10.055030 3.920863 6.127490 47 H 6.771005 10.814732 14.443662 8.405953 9.653424 48 H 7.094599 9.859485 12.301039 6.166421 8.256659 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585279 10.849518 12.931923 0.000000 10 C 3.196127 2.957056 4.400720 10.313242 0.000000 11 C 2.477244 4.453860 5.823878 10.000092 1.553948 12 C 3.552288 2.418760 3.593668 10.376137 1.543390 13 C 4.629815 3.287474 4.147085 11.734615 1.526369 14 C 2.979510 5.374463 6.881616 10.003665 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497828 4.074239 4.237533 12.850916 2.558710 17 C 5.430627 3.615929 4.528900 12.091669 2.539366 18 C 1.375108 6.043202 7.790762 6.845652 4.381682 19 C 6.820589 4.963909 4.700952 14.136319 3.846561 20 C 6.765710 4.583526 4.966761 13.437991 3.828483 21 C 6.058530 2.197211 1.319333 12.410342 3.519472 22 C 2.308199 6.444268 7.888269 7.757175 4.737673 23 C 7.342039 5.152942 5.027517 14.378004 4.311168 24 C 2.445796 6.799581 8.708861 5.379373 5.489845 25 C 6.488023 1.320565 1.351530 11.993182 4.057531 26 C 3.731520 7.950545 9.767521 4.820271 6.767904 27 C 2.814650 6.664893 8.758775 4.822745 5.556601 28 C 4.861065 8.834297 10.739949 3.501492 7.865023 29 C 4.195753 7.693099 9.828222 3.503690 6.846291 30 C 5.051554 8.723315 10.772310 2.586546 7.903942 31 C 6.444538 9.869328 11.942975 1.159134 9.221505 32 H 3.318408 4.921457 5.907281 10.901196 2.133795 33 H 2.983576 2.711940 4.198173 9.398759 2.148315 34 H 3.947991 3.294561 3.911827 10.978526 2.193775 35 H 2.718305 5.308202 7.079380 9.188239 2.805301 36 H 4.009941 5.448548 6.768676 10.944004 2.747713 37 H 3.225485 6.382625 7.832364 10.058936 3.485065 38 H 3.771865 2.024616 4.126164 9.658183 1.926766 39 H 5.186274 3.568067 4.906334 11.371181 2.703085 40 H 7.562350 5.763740 5.177802 14.987343 4.705402 41 H 7.497676 5.195359 5.611253 13.830288 4.698547 42 H 6.360661 3.221403 2.146714 12.972813 3.912059 43 H 3.347149 7.273258 8.611669 7.729906 5.745992 44 H 7.220642 2.096426 2.142850 12.235917 4.891904 45 H 4.092252 8.317204 9.970107 5.620737 7.052061 46 H 2.429823 5.952164 8.106560 5.641594 4.783889 47 H 5.825496 9.764328 11.602610 3.480168 8.838630 48 H 4.822835 7.866904 10.067196 3.484237 7.180168 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061556 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858314 4.479687 17 C 3.531867 3.652839 1.392085 3.569158 4.867825 18 C 3.658556 4.376069 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869317 5.811211 20 C 4.705960 4.807710 2.431211 4.633202 6.121450 21 C 4.792491 2.524273 3.430221 5.995458 5.367903 22 C 3.902427 4.461880 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167899 6.493155 24 C 4.915216 5.508036 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490045 6.151604 26 C 6.145260 6.625462 8.270999 6.570156 4.715962 27 C 5.181857 5.786528 6.988431 5.293012 4.101437 28 C 7.329150 7.760177 9.367131 7.627590 5.958358 29 C 6.539214 7.054997 8.251925 6.554683 5.483143 30 C 7.503372 7.952789 9.363884 7.625716 6.284007 31 C 8.874731 9.279126 10.659605 8.923511 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157843 2.616016 34 H 2.714708 1.085759 2.893530 4.194757 3.000032 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879643 40 H 5.157659 5.039498 3.415598 5.665205 6.461241 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750660 6.231088 5.504980 43 H 4.934606 5.319150 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785240 7.210737 7.007645 45 H 6.334618 6.780228 8.538498 6.894176 4.845170 46 H 4.521986 5.207486 6.144308 4.512518 3.688533 47 H 8.268991 8.651637 10.348437 8.608252 6.854202 48 H 6.997463 7.504587 8.500733 6.866504 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188884 6.810061 4.132193 4.811320 22 C 6.622008 7.215993 1.368383 7.974845 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707099 1.466545 9.218333 9.076055 25 C 4.522067 4.152407 7.324294 5.119987 4.785252 26 C 9.082690 9.060446 2.503789 10.443884 10.427440 27 C 8.062433 7.476684 2.472041 9.353524 8.844228 28 C 10.269839 10.044238 3.769025 11.621619 11.421972 29 C 9.376113 8.636384 3.748344 10.648615 9.991167 30 C 10.406896 9.859901 4.259134 11.720174 11.229659 31 C 11.747956 11.072210 5.686526 13.045301 12.430073 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454891 3.600481 5.440116 5.705876 34 H 2.947708 4.203572 4.619989 4.235618 5.206034 35 H 4.577527 3.790582 4.033221 5.596533 4.954530 36 H 3.410570 2.925402 5.315527 4.185852 3.783056 37 H 4.577645 4.560712 4.306411 5.530258 5.511777 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337461 4.694729 7.037909 4.003440 5.209366 43 H 7.533535 8.247664 2.209210 8.877611 9.507127 44 H 5.391175 4.668300 8.064576 5.860711 5.183902 45 H 9.207925 9.454709 2.733979 10.574562 10.798425 46 H 7.297911 6.518251 2.654315 8.542079 7.872322 47 H 11.200140 11.071684 4.642961 12.561959 12.449137 48 H 9.711840 8.716072 4.613208 10.926796 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763981 8.793900 0.000000 24 C 7.855548 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213777 8.082000 0.000000 26 C 8.894180 3.025433 11.029768 1.398347 9.194422 27 C 8.061278 3.762842 9.671645 1.398261 7.945310 28 C 9.963817 4.404580 12.121821 2.416876 10.058856 29 C 9.225530 4.943087 10.895412 2.416971 8.927020 30 C 10.118775 5.206622 12.066166 2.792830 9.941412 31 C 11.367616 6.610789 13.329286 4.220241 11.045753 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616618 3.878311 34 H 2.644687 4.384648 5.191435 5.897522 4.125514 35 H 6.310061 4.835075 5.723792 4.810864 6.487524 36 H 5.977617 5.788434 4.313075 6.336928 6.423138 37 H 6.866268 4.695707 5.916857 5.335833 7.509459 38 H 3.744256 5.583465 5.056315 5.568229 3.225018 39 H 4.677014 7.180482 3.364922 7.309980 4.235178 40 H 4.579956 8.490239 2.155678 9.945884 5.813352 41 H 5.646073 9.351302 2.135780 9.736809 5.299499 42 H 1.077185 6.804303 4.890074 8.198312 3.140979 43 H 7.494793 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495852 5.741649 8.693339 1.076914 45 H 9.011468 2.729678 11.279780 2.155525 9.532010 46 H 7.459842 4.019053 8.763168 2.137852 7.238983 47 H 10.810589 5.065863 13.112112 3.397103 10.963998 48 H 9.577543 5.880650 11.040676 3.397268 9.060383 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111399 8.060215 7.485268 8.364350 33 H 5.683067 4.930787 6.780137 6.161246 6.991074 34 H 6.904063 6.389480 8.132972 7.699846 8.489114 35 H 6.154067 4.566864 7.078235 5.745411 6.907990 36 H 7.641027 6.261823 8.679114 7.487948 8.616837 37 H 6.509840 5.479162 7.585262 6.717523 7.680368 38 H 6.877197 5.237889 7.731421 6.311378 7.489381 39 H 8.691700 6.901279 9.567394 7.968594 9.250519 40 H 11.114508 10.187375 12.340972 11.509887 12.527411 41 H 11.112884 9.373154 12.032941 10.440331 11.731626 42 H 9.171231 8.561767 10.321313 9.782292 10.604305 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808543 8.415110 10.570419 9.286711 10.334965 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306383 3.327115 0.000000 34 H 9.856659 2.570087 1.773806 0.000000 35 H 8.143565 3.051623 4.220263 4.676698 0.000000 36 H 9.884992 2.508026 4.710709 4.521314 1.771463 37 H 8.978671 2.481899 4.887172 4.824644 1.768657 38 H 8.657690 4.021543 2.529931 3.476781 3.440753 39 H 10.394500 4.259542 4.486745 4.652165 3.443399 40 H 13.879112 4.514131 6.118356 4.702430 6.482715 41 H 12.867567 5.747760 6.554958 6.208626 5.499045 42 H 11.900062 4.686927 3.637226 2.543453 6.701528 43 H 6.622180 5.159573 4.588957 5.145637 5.893026 44 H 11.350309 6.844939 4.764527 5.173378 7.097585 45 H 4.571779 6.839145 5.867991 6.892919 6.635767 46 H 4.588670 5.532927 4.465370 5.913542 3.687804 47 H 2.665194 8.940579 7.656427 8.957669 8.102575 48 H 2.666931 8.006111 6.663961 8.250450 5.947651 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028812 4.587620 2.402014 0.000000 40 H 5.014967 6.205174 5.974229 4.938198 0.000000 41 H 4.424297 6.190693 4.727868 2.497203 4.284116 42 H 6.213508 6.991147 4.555045 5.339326 4.215657 43 H 6.831301 5.669610 6.558453 8.232414 9.326652 44 H 7.099118 8.263961 3.743657 4.595570 6.582391 45 H 7.974334 6.750562 7.385418 9.197523 11.157813 46 H 5.407408 4.835889 4.356388 5.888401 9.426285 47 H 9.672781 8.510437 8.749168 10.620544 13.244715 48 H 7.710286 7.102998 6.418265 7.943945 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129901 0.000000 43 H 10.389995 7.450768 0.000000 44 H 5.499778 4.153195 9.282439 0.000000 45 H 11.556352 9.167824 2.261204 10.224056 0.000000 46 H 8.355386 8.021470 4.768567 7.681391 4.279781 47 H 13.081444 11.122956 4.704108 11.483412 2.451530 48 H 10.377530 10.221758 6.322811 9.308825 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695726809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297397405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2392 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000475 -0.000003687 -0.000002015 2 9 0.000000248 -0.000003767 -0.000001438 3 9 0.000000381 -0.000000415 -0.000001677 4 8 0.000000001 0.000001269 0.000000481 5 7 -0.000001214 -0.000001767 0.000003098 6 7 0.000000245 0.000000190 -0.000001312 7 7 -0.000000908 -0.000000220 0.000003884 8 7 -0.000001364 -0.000002694 0.000005076 9 7 -0.000000266 0.000005623 0.000001977 10 6 0.000000087 -0.000000389 -0.000000316 11 6 0.000000461 -0.000000711 -0.000002130 12 6 -0.000000402 -0.000002006 0.000001232 13 6 0.000000089 -0.000000478 -0.000000565 14 6 0.000000942 0.000001122 -0.000003425 15 6 0.000000434 -0.000000882 -0.000001870 16 6 0.000000246 -0.000002068 -0.000001246 17 6 0.000000206 0.000001322 -0.000000366 18 6 0.000000240 -0.000000702 -0.000001073 19 6 0.000000266 -0.000002151 -0.000001611 20 6 0.000000280 0.000001342 -0.000000773 21 6 -0.000000977 -0.000003271 0.000003317 22 6 0.000000119 -0.000002377 -0.000001240 23 6 0.000000331 -0.000000432 -0.000001147 24 6 0.000000187 0.000000737 -0.000000449 25 6 -0.000001279 -0.000000681 0.000005039 26 6 0.000000122 0.000000122 -0.000000276 27 6 0.000000122 0.000002669 0.000000076 28 6 -0.000000013 0.000001382 0.000000167 29 6 0.000000122 0.000003967 0.000000743 30 6 -0.000000030 0.000003304 0.000000823 31 6 -0.000000223 0.000004574 0.000001300 32 1 0.000000627 -0.000002018 -0.000002787 33 1 -0.000000454 -0.000001744 0.000001743 34 1 -0.000000368 -0.000003405 0.000000578 35 1 0.000000810 0.000002344 -0.000002784 36 1 0.000001004 0.000001367 -0.000003699 37 1 0.000001264 0.000000751 -0.000004813 38 1 -0.000000420 0.000001584 0.000001822 39 1 0.000000116 0.000002661 0.000000023 40 1 0.000000372 -0.000003500 -0.000001992 41 1 0.000000264 0.000002674 -0.000000630 42 1 -0.000000878 -0.000004607 0.000002637 43 1 0.000000168 -0.000003487 -0.000001318 44 1 -0.000001574 0.000000390 0.000006139 45 1 0.000000122 -0.000001389 -0.000000709 46 1 0.000000115 0.000003174 0.000000035 47 1 -0.000000057 0.000000833 0.000000349 48 1 -0.000000038 0.000005442 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006139 RMS 0.000001974 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 0.000000063 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= 5.18D-11 DEPred=-2.16D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.31057180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 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2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.399291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591603 2.605003 2 9 0 -3.552946 -0.920473 1.743589 3 9 0 -6.929919 -0.948430 -1.487246 4 8 0 -0.781895 0.294423 -1.226482 5 7 0 -2.161066 1.985834 0.795443 6 7 0 1.557127 -1.052892 0.243440 7 7 0 -1.950198 2.721894 -0.316262 8 7 0 -3.767433 3.465808 0.787348 9 7 0 8.635623 0.817370 -1.739860 10 6 0 -1.499676 -0.194216 -0.122504 11 6 0 -0.867837 -1.558415 0.270552 12 6 0 -1.360731 0.809226 1.041908 13 6 0 -2.968093 -0.399477 -0.485020 14 6 0 -0.773106 -2.485077 -0.938212 15 6 0 0.485781 -1.379683 0.890911 16 6 0 -3.928624 -0.755507 0.453828 17 6 0 -3.409837 -0.237377 -1.795167 18 6 0 2.648445 -0.944544 1.073023 19 6 0 -5.262024 -0.945836 0.152869 20 6 0 -4.739054 -0.419179 -2.150582 21 6 0 -3.254311 2.433104 1.428337 22 6 0 2.387836 -1.199236 2.391996 23 6 0 -5.642913 -0.770321 -1.165510 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938437 3.596719 -0.272020 26 6 0 5.117091 -0.565985 1.250334 27 6 0 4.007940 -0.215515 -0.858629 28 6 0 6.324078 -0.208048 0.682063 29 6 0 5.210742 0.143230 -1.437250 30 6 0 6.377874 0.149739 -0.668852 31 6 0 7.623605 0.518296 -1.260312 32 1 0 -1.528118 -1.995591 1.020878 33 1 0 -0.314399 1.100781 1.115787 34 1 0 -1.681961 0.381174 1.986606 35 1 0 -0.089568 -2.061792 -1.669586 36 1 0 -1.750879 -2.614189 -1.399434 37 1 0 -0.400397 -3.461556 -0.634119 38 1 0 -1.004131 1.236134 -1.314545 39 1 0 -2.679870 0.031779 -2.543813 40 1 0 -5.973354 -1.216786 0.917379 41 1 0 -5.075830 -0.292615 -3.168450 42 1 0 -3.625328 1.984691 2.334758 43 1 0 3.061756 -1.176689 3.230775 44 1 0 -3.056508 4.353980 -1.028565 45 1 0 5.093231 -0.849685 2.293134 46 1 0 3.098807 -0.222876 -1.441288 47 1 0 7.227960 -0.206411 1.273760 48 1 0 5.254359 0.419828 -2.480761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945816 3.359008 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662340 3.073590 4.833583 7 N 5.861021 4.480918 6.296038 2.843597 1.349866 8 N 7.011081 4.494426 5.887325 4.798607 2.184216 9 N 9.332587 12.795145 15.667417 9.445988 11.151752 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809155 12 C 3.549690 2.879240 6.364104 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953194 4.167440 6.369385 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982112 4.282712 16 C 5.203667 1.353452 3.579491 3.718561 3.279621 17 C 6.194918 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237586 9.914638 4.311612 5.638756 19 C 6.511301 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594472 21 C 5.787854 3.381575 5.783208 4.211277 1.340071 22 C 1.711849 5.982560 10.096136 5.037022 5.778076 23 C 7.454662 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607284 11.057441 5.101444 6.625342 25 C 6.977950 4.984509 6.169853 4.057934 2.082963 26 C 4.699758 8.691289 12.360059 6.455460 7.725949 27 C 4.959938 8.027172 10.980395 4.830929 6.755629 28 C 6.070184 9.959417 13.450743 7.374949 8.764910 29 C 6.275321 9.383572 12.189744 5.998249 7.919827 30 C 6.752024 10.275525 13.378083 7.182909 8.856010 31 C 8.175698 11.662280 14.629007 8.408550 10.105424 32 H 2.792025 2.403772 6.047039 3.294182 4.037721 33 H 3.250910 3.868822 7.398658 2.520911 2.072708 34 H 3.180736 2.292144 6.432461 3.337900 2.055078 35 H 4.378753 4.994733 6.932765 2.495477 5.172113 36 H 4.823063 3.999339 5.441040 3.070646 5.113311 37 H 3.908744 4.695654 7.048283 3.821494 5.900650 38 H 5.136568 4.527648 6.317999 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903603 40 H 6.927746 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422142 42 H 5.646006 2.965585 5.842193 4.860508 2.124513 43 H 2.444681 6.784663 11.051940 6.066709 6.573451 44 H 7.932847 5.979226 6.582496 4.657578 3.120406 45 H 4.431689 8.663913 12.603855 6.943615 7.931461 46 H 4.881842 7.407827 10.055043 3.920917 6.127612 47 H 6.771004 10.814737 14.443658 8.405940 9.653421 48 H 7.094602 9.859521 12.301050 6.166467 8.256780 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004672 2.252489 0.000000 9 N 7.585280 10.849583 12.932007 0.000000 10 C 3.196135 2.957061 4.400719 10.313265 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553948 12 C 3.552313 2.418760 3.593668 10.376193 1.543391 13 C 4.629819 3.287483 4.147083 11.734632 1.526369 14 C 2.979503 5.374469 6.881612 10.003648 2.537977 15 C 1.293751 4.920793 6.448204 8.841262 2.524754 16 C 5.497833 4.074251 4.237537 12.850934 2.558710 17 C 5.430628 3.615936 4.528890 12.091678 2.539367 18 C 1.375108 6.043211 7.790783 6.845653 4.381687 19 C 6.820592 4.963921 4.700954 14.136333 3.846560 20 C 6.765710 4.583534 4.966750 13.437996 3.828483 21 C 6.058555 2.197211 1.319333 12.410423 3.519469 22 C 2.308199 6.444258 7.888273 7.757176 4.737670 23 C 7.342040 5.152953 5.027511 14.378012 4.311168 24 C 2.445797 6.799606 8.708899 5.379374 5.489856 25 C 6.488041 1.320565 1.351530 11.993256 4.057534 26 C 3.731523 7.950532 9.767521 4.820270 6.767902 27 C 2.814648 6.664979 8.758870 4.822746 5.556632 28 C 4.861067 8.834300 10.739967 3.501491 7.865026 29 C 4.195752 7.693191 9.828326 3.503691 6.846323 30 C 5.051555 8.723365 10.772376 2.586546 7.903961 31 C 6.444538 9.869386 11.943052 1.159134 9.221526 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983607 2.711939 4.198174 9.398827 2.148316 34 H 3.948020 3.294560 3.911826 10.978587 2.193774 35 H 2.718299 5.308209 7.079377 9.188224 2.805300 36 H 4.009936 5.448556 6.768668 10.943990 2.747712 37 H 3.225472 6.382631 7.832361 10.058903 3.485065 38 H 3.771869 2.024623 4.126166 9.658214 1.926766 39 H 5.186274 3.568070 4.906321 11.371186 2.703085 40 H 7.562354 5.763754 5.177807 14.987359 4.705402 41 H 7.497675 5.195364 5.611238 13.830288 4.698548 42 H 6.360688 3.221403 2.146713 12.972897 3.912054 43 H 3.347149 7.273246 8.611674 7.729908 5.745989 44 H 7.220657 2.096426 2.142850 12.235991 4.891908 45 H 4.092258 8.317153 9.970067 5.620735 7.052047 46 H 2.429818 5.952294 8.106692 5.641594 4.783937 47 H 5.825499 9.764309 11.602605 3.480165 8.838627 48 H 4.822832 7.867033 10.067337 3.484239 7.180210 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061549 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169648 3.064033 1.389536 3.858301 4.479689 17 C 3.531870 3.652836 1.392085 3.569157 4.867826 18 C 3.658556 4.376090 5.854067 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869303 5.811213 20 C 4.705962 4.807706 2.431211 4.633198 6.121451 21 C 4.792489 2.524273 3.430215 5.995452 5.367910 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048239 5.069984 2.784825 5.167889 6.493157 24 C 4.915216 5.508068 6.981466 5.285538 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151606 26 C 6.145263 6.625468 8.270997 6.570165 4.715964 27 C 5.181855 5.786601 6.988452 5.292980 4.101436 28 C 7.329152 7.760194 9.367133 7.627593 5.958360 29 C 6.539213 7.055071 8.251947 6.554653 5.483142 30 C 7.503373 7.952838 9.363896 7.625702 6.284008 31 C 8.874732 9.279178 10.659619 8.923495 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157849 2.616020 34 H 2.714709 1.085759 2.893525 4.194755 3.000045 35 H 2.150169 4.148589 3.528795 1.086877 2.711539 36 H 2.164087 4.222810 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215682 2.421216 2.687096 3.747320 3.731806 39 H 3.705784 3.898967 2.123131 3.542354 4.879642 40 H 5.157655 5.039496 3.415598 5.665189 6.461243 41 H 5.579981 5.722161 3.413908 5.319238 6.970771 42 H 4.941488 2.860346 3.750648 6.231077 5.504991 43 H 4.934606 5.319152 7.125326 5.813648 3.485945 44 H 6.436956 4.441599 4.785250 7.210742 7.007646 45 H 6.334624 6.780205 8.538488 6.894201 4.845175 46 H 4.521983 5.207588 6.144341 4.512466 3.688531 47 H 8.268994 8.651640 10.348434 8.608263 6.854204 48 H 6.997461 7.504681 8.500763 6.866459 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740132 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188871 6.810087 4.132187 4.811304 22 C 6.622013 7.215990 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707101 1.466546 9.218340 9.076056 25 C 4.522079 4.152408 7.324306 5.120000 4.785254 26 C 9.082693 9.060440 2.503790 10.443886 10.427434 27 C 8.062455 7.476697 2.472042 9.353541 8.844237 28 C 10.269844 10.044234 3.769026 11.621624 11.421968 29 C 9.376135 8.636397 3.748345 10.648632 9.991176 30 C 10.406911 9.859906 4.259135 11.720185 11.229661 31 C 11.747972 11.072216 5.686526 13.045314 12.430076 32 H 2.760758 3.816057 4.307098 3.974604 4.780517 33 H 4.116627 4.454892 3.600504 5.440114 5.705876 34 H 2.947701 4.203566 4.620019 4.235610 5.206026 35 H 4.577512 3.790574 4.033219 5.596517 4.954519 36 H 3.410550 2.925403 5.315525 4.185831 3.783052 37 H 4.577633 4.560712 4.306404 5.530246 5.511776 38 H 3.955558 2.861757 4.878232 5.004393 4.169973 39 H 3.341415 1.079707 6.513498 3.859449 2.144349 40 H 2.146760 3.858597 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337449 4.694710 7.037941 4.003423 5.209342 43 H 7.533541 8.247661 2.209210 8.877618 9.507127 44 H 5.391190 4.668306 8.064584 5.860729 5.183911 45 H 9.207920 9.454697 2.733981 10.574558 10.798416 46 H 7.297941 6.518274 2.654316 8.542102 7.872338 47 H 11.200141 11.071675 4.642962 12.561960 12.449129 48 H 9.711869 8.716092 4.613208 10.926818 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763968 8.793903 0.000000 24 C 7.855589 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213785 8.082029 0.000000 26 C 8.894188 3.025431 11.029766 1.398348 9.194411 27 C 8.061370 3.762845 9.671656 1.398261 7.945400 28 C 9.963842 4.404580 12.121821 2.416876 10.058862 29 C 9.225629 4.943090 10.895423 2.416971 8.927120 30 C 10.118841 5.206624 12.066172 2.792830 9.941469 31 C 11.367690 6.610791 13.329292 4.220241 11.045820 32 H 4.770651 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771055 6.090845 4.616658 3.878310 34 H 2.644686 4.384664 5.191426 5.897562 4.125513 35 H 6.310057 4.835077 5.723778 4.810857 6.487526 36 H 5.977605 5.788436 4.313061 6.336922 6.423140 37 H 6.866263 4.695711 5.916849 5.335818 7.509462 38 H 3.744256 5.583449 5.056320 5.568235 3.225022 39 H 4.676999 7.180477 3.364923 7.309979 4.235174 40 H 4.579954 8.490247 2.155678 9.945893 5.813367 41 H 5.646055 9.351300 2.135780 9.736807 5.299498 42 H 1.077184 6.804322 4.890052 8.198359 3.140979 43 H 7.494804 1.076210 9.760313 2.939980 8.429550 44 H 3.124942 8.495841 5.741664 8.693363 1.076915 45 H 9.011439 2.729675 11.279774 2.155525 9.531958 46 H 7.459966 4.019057 8.763185 2.137852 7.239117 47 H 10.810593 5.065862 13.112108 3.397103 10.963980 48 H 9.577672 5.880654 11.040692 3.397268 9.060523 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801120 6.111395 8.060216 7.485264 8.364349 33 H 5.683071 4.930879 6.780157 6.161338 6.991133 34 H 6.904080 6.389552 8.132999 7.699920 8.489168 35 H 6.154077 4.566832 7.078239 5.745379 6.907977 36 H 7.641036 6.261796 8.679117 7.487921 8.616825 37 H 6.509852 5.479107 7.585263 6.717469 7.680340 38 H 6.877179 5.237938 7.731413 6.311429 7.489404 39 H 8.691690 6.901290 9.567386 7.968605 9.250520 40 H 11.114512 10.187393 12.340979 11.509906 12.527424 41 H 11.112876 9.373158 12.032934 10.440334 11.731624 42 H 9.171249 8.561857 10.321346 9.782390 10.604375 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808525 8.415200 10.570418 9.286811 10.335018 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306447 3.327107 0.000000 34 H 9.856716 2.570080 1.773806 0.000000 35 H 8.143549 3.051623 4.220275 4.676701 0.000000 36 H 9.884977 2.508026 4.710712 4.521306 1.771463 37 H 8.978639 2.481899 4.887176 4.824643 1.768657 38 H 8.657717 4.021543 2.529934 3.476782 3.440754 39 H 10.394502 4.259552 4.486746 4.652160 3.443396 40 H 13.879127 4.514130 6.118354 4.702422 6.482697 41 H 12.867564 5.747770 6.554957 6.208618 5.499035 42 H 11.900140 4.686919 3.637229 2.543452 6.701521 43 H 6.622183 5.159572 4.588950 5.145653 5.893029 44 H 11.350374 6.844943 4.764526 5.173377 7.097589 45 H 4.571778 6.839152 5.867958 6.892910 6.635793 46 H 4.588669 5.532921 4.465499 5.913635 3.687745 47 H 2.665194 8.940582 7.656428 8.957684 8.102588 48 H 2.666931 8.006105 6.664078 8.250540 5.947604 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028824 4.587627 2.402014 0.000000 40 H 5.014943 6.205158 5.974235 4.938198 0.000000 41 H 4.424299 6.190695 4.727871 2.497203 4.284116 42 H 6.213488 6.991138 4.555044 5.339307 4.215642 43 H 6.831303 5.669614 6.558436 8.232407 9.326662 44 H 7.099126 8.263965 3.743662 4.595569 6.582411 45 H 7.974357 6.750602 7.385378 9.197507 11.157812 46 H 5.407364 4.835804 4.356475 5.888423 9.426308 47 H 9.672792 8.510452 8.749147 10.620532 13.244718 48 H 7.710246 7.102922 6.418342 7.943963 11.844299 41 42 43 44 45 41 H 0.000000 42 H 6.129875 0.000000 43 H 10.389994 7.450789 0.000000 44 H 5.499783 4.153195 9.282426 0.000000 45 H 11.556342 9.167807 2.261193 10.223995 0.000000 46 H 8.355396 8.021587 4.768575 7.681527 4.279781 47 H 13.081433 11.122971 4.704105 11.483385 2.451529 48 H 10.377538 10.221881 6.322818 9.308971 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683290200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3284960897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 5.06D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000249 -0.000003151 -0.000002125 2 9 0.000000106 -0.000003832 -0.000001331 3 9 0.000000437 -0.000000416 -0.000001634 4 8 -0.000000143 0.000001661 0.000000582 5 7 -0.000000405 -0.000002081 0.000002596 6 7 0.000000411 0.000000280 -0.000001176 7 7 -0.000001111 -0.000000288 0.000003953 8 7 -0.000001324 -0.000002279 0.000004685 9 7 -0.000000176 0.000005676 0.000001799 10 6 -0.000000007 -0.000000359 -0.000000124 11 6 0.000000573 -0.000000699 -0.000002131 12 6 -0.000000388 -0.000001982 0.000001215 13 6 0.000000197 -0.000000308 -0.000000670 14 6 0.000000921 0.000000981 -0.000003479 15 6 0.000000385 -0.000001370 -0.000001697 16 6 0.000000161 -0.000002118 -0.000001129 17 6 0.000000112 0.000001306 -0.000000459 18 6 0.000000226 -0.000000398 -0.000000958 19 6 0.000000321 -0.000002147 -0.000001470 20 6 0.000000232 0.000001328 -0.000000733 21 6 -0.000001113 -0.000003222 0.000003506 22 6 0.000000382 -0.000002767 -0.000001579 23 6 0.000000309 -0.000000372 -0.000001511 24 6 0.000000087 0.000000749 -0.000000350 25 6 -0.000001432 -0.000000746 0.000005127 26 6 0.000000045 0.000000046 -0.000000356 27 6 0.000000069 0.000002723 0.000000144 28 6 -0.000000004 0.000001300 0.000000394 29 6 -0.000000124 0.000003954 0.000000656 30 6 -0.000000069 0.000003279 0.000000745 31 6 -0.000000077 0.000004614 0.000001512 32 1 0.000000622 -0.000002019 -0.000002810 33 1 -0.000000586 -0.000001674 0.000001670 34 1 -0.000000242 -0.000003512 0.000000598 35 1 0.000000842 0.000002358 -0.000002811 36 1 0.000001018 0.000001343 -0.000003695 37 1 0.000001279 0.000000763 -0.000004824 38 1 -0.000000393 0.000001424 0.000001898 39 1 0.000000115 0.000002640 0.000000027 40 1 0.000000316 -0.000003504 -0.000001961 41 1 0.000000291 0.000002657 -0.000000559 42 1 -0.000000962 -0.000004725 0.000002868 43 1 0.000000191 -0.000003513 -0.000001332 44 1 -0.000001559 0.000000308 0.000006213 45 1 0.000000119 -0.000001436 -0.000000742 46 1 0.000000160 0.000003214 0.000000047 47 1 -0.000000038 0.000000820 0.000000325 48 1 -0.000000023 0.000005496 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000069 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -3.50D-11 DEPred=-2.40D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.97549773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 0.00000 0.00000 -0.00001 -0.00001 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 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D103 0.00373 0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00001 -0.00001 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000050 0.000004 NO Predicted change in Energy=-2.761572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591628 2.605003 2 9 0 -3.552939 -0.920439 1.743603 3 9 0 -6.929932 -0.948415 -1.487211 4 8 0 -0.781898 0.294390 -1.226504 5 7 0 -2.161035 1.985835 0.795411 6 7 0 1.557120 -1.052903 0.243444 7 7 0 -1.950181 2.721873 -0.316311 8 7 0 -3.767388 3.465825 0.787319 9 7 0 8.635598 0.817446 -1.739835 10 6 0 -1.499673 -0.194231 -0.122515 11 6 0 -0.867842 -1.558431 0.270552 12 6 0 -1.360707 0.809223 1.041882 13 6 0 -2.968095 -0.399484 -0.485018 14 6 0 -0.773114 -2.485104 -0.938204 15 6 0 0.485776 -1.379702 0.890913 16 6 0 -3.928624 -0.755489 0.453842 17 6 0 -3.409845 -0.237402 -1.795165 18 6 0 2.648438 -0.944559 1.073027 19 6 0 -5.262027 -0.945810 0.152894 20 6 0 -4.739066 -0.419197 -2.150569 21 6 0 -3.254264 2.433127 1.428317 22 6 0 2.387831 -1.199264 2.391997 23 6 0 -5.642922 -0.770313 -1.165486 24 6 0 3.942544 -0.573193 0.491536 25 6 0 -2.938410 3.596708 -0.272067 26 6 0 5.117093 -0.566053 1.250325 27 6 0 4.007915 -0.215433 -0.858600 28 6 0 6.324076 -0.208097 0.682060 29 6 0 5.210714 0.143332 -1.437215 30 6 0 6.377858 0.149776 -0.668834 31 6 0 7.623585 0.518355 -1.260288 32 1 0 -1.528127 -1.995597 1.020880 33 1 0 -0.314372 1.100772 1.115744 34 1 0 -1.681928 0.381186 1.986591 35 1 0 -0.089572 -2.061829 -1.669580 36 1 0 -1.750887 -2.614213 -1.399428 37 1 0 -0.400413 -3.461583 -0.634102 38 1 0 -1.004130 1.236100 -1.314578 39 1 0 -2.679880 0.031735 -2.543820 40 1 0 -5.973356 -1.216741 0.917412 41 1 0 -5.075846 -0.292647 -3.168438 42 1 0 -3.625270 1.984733 2.334752 43 1 0 3.061751 -1.176717 3.230777 44 1 0 -3.056488 4.353957 -1.028624 45 1 0 5.093243 -0.849826 2.293106 46 1 0 3.098774 -0.222744 -1.441246 47 1 0 7.227967 -0.206512 1.273743 48 1 0 5.254320 0.419997 -2.480710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532016 4.239813 6.277807 0.000000 5 N 4.945825 3.359001 6.046698 2.975088 0.000000 6 N 2.557870 5.327357 8.662340 3.073589 4.833557 7 N 5.861038 4.480905 6.296026 2.843591 1.349866 8 N 7.011086 4.494416 5.887333 4.798608 2.184217 9 N 9.332586 12.795118 15.667412 9.445969 11.151677 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128364 6.341197 2.383592 3.809154 12 C 3.549699 2.879241 6.364108 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167457 6.369397 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982119 4.282706 16 C 5.203662 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237574 9.914635 4.311617 5.638733 19 C 6.511294 2.334947 2.339200 4.848958 4.315498 20 C 7.345605 4.101551 2.349470 4.125807 4.594477 21 C 5.787855 3.381570 5.783223 4.211279 1.340071 22 C 1.711849 5.982550 10.096132 5.037036 5.778073 23 C 7.454656 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607268 11.057439 5.101442 6.625304 25 C 6.977962 4.984495 6.169843 4.057931 2.082963 26 C 4.699758 8.691281 12.360061 6.455473 7.725945 27 C 4.959936 8.027142 10.980387 4.830898 6.755537 28 C 6.070184 9.959405 13.450745 7.374956 8.764891 29 C 6.275319 9.383541 12.189737 5.998218 7.919731 30 C 6.752022 10.275502 13.378080 7.182897 8.855948 31 C 8.175697 11.662255 14.629004 8.408534 10.105355 32 H 2.792024 2.403780 6.047032 3.294182 4.037724 33 H 3.250932 3.868826 7.398660 2.520905 2.072707 34 H 3.180732 2.292150 6.432471 3.337899 2.055079 35 H 4.378748 4.994747 6.932782 2.495476 5.172110 36 H 4.823059 3.999363 5.441056 3.070638 5.113314 37 H 3.908734 4.695670 7.048292 3.821493 5.900650 38 H 5.136586 4.527644 6.317993 0.971577 2.520434 39 H 6.388162 4.477819 4.487767 2.325219 3.903610 40 H 6.927738 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422149 42 H 5.645999 2.965588 5.842222 4.860512 2.124513 43 H 2.444682 6.784651 11.051934 6.066724 6.573450 44 H 7.932862 5.979210 6.582478 4.657574 3.120407 45 H 4.431690 8.663914 12.603859 6.943642 7.931496 46 H 4.881838 7.407788 10.055031 3.920861 6.127483 47 H 6.771005 10.814731 14.443662 8.405954 9.653422 48 H 7.094599 9.859483 12.301040 6.166420 8.256653 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585279 10.849515 12.931917 0.000000 10 C 3.196126 2.957056 4.400721 10.313241 0.000000 11 C 2.477244 4.453860 5.823879 10.000092 1.553948 12 C 3.552285 2.418760 3.593668 10.376133 1.543390 13 C 4.629815 3.287473 4.147086 11.734615 1.526369 14 C 2.979511 5.374462 6.881618 10.003666 2.537978 15 C 1.293751 4.920791 6.448198 8.841262 2.524754 16 C 5.497827 4.074238 4.237534 12.850915 2.558711 17 C 5.430627 3.615928 4.528902 12.091670 2.539366 18 C 1.375108 6.043201 7.790759 6.845652 4.381681 19 C 6.820589 4.963907 4.700954 14.136318 3.846561 20 C 6.765711 4.583525 4.966764 13.437992 3.828483 21 C 6.058527 2.197211 1.319333 12.410336 3.519472 22 C 2.308199 6.444268 7.888267 7.757175 4.737673 23 C 7.342039 5.152941 5.027519 14.378004 4.311169 24 C 2.445796 6.799580 8.708858 5.379373 5.489844 25 C 6.488022 1.320565 1.351530 11.993178 4.057531 26 C 3.731520 7.950545 9.767518 4.820271 6.767904 27 C 2.814650 6.664889 8.758770 4.822745 5.556599 28 C 4.861065 8.834297 10.739945 3.501492 7.865023 29 C 4.195753 7.693095 9.828216 3.503689 6.846290 30 C 5.051554 8.723312 10.772305 2.586546 7.903941 31 C 6.444538 9.869325 11.942970 1.159134 9.221504 32 H 3.318408 4.921456 5.907281 10.901196 2.133795 33 H 2.983573 2.711941 4.198173 9.398754 2.148315 34 H 3.947988 3.294561 3.911827 10.978521 2.193775 35 H 2.718305 5.308201 7.079381 9.188240 2.805301 36 H 4.009941 5.448547 6.768678 10.944005 2.747713 37 H 3.225486 6.382625 7.832365 10.058938 3.485066 38 H 3.771865 2.024616 4.126165 9.658182 1.926765 39 H 5.186275 3.568066 4.906336 11.371182 2.703085 40 H 7.562350 5.763739 5.177803 14.987342 4.705403 41 H 7.497677 5.195357 5.611256 13.830290 4.698547 42 H 6.360658 3.221403 2.146714 12.972807 3.912060 43 H 3.347149 7.273259 8.611668 7.729906 5.745992 44 H 7.220641 2.096426 2.142850 12.235914 4.891903 45 H 4.092252 8.317206 9.970106 5.620737 7.052061 46 H 2.429823 5.952159 8.106554 5.641594 4.783887 47 H 5.825496 9.764328 11.602607 3.480168 8.838630 48 H 4.822835 7.866899 10.067189 3.484236 7.180166 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525093 0.000000 14 C 1.526037 3.888265 3.061557 0.000000 15 C 1.499691 2.867696 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858316 4.479687 17 C 3.531867 3.652839 1.392085 3.569159 4.867826 18 C 3.658556 4.376067 5.854063 4.257387 2.213509 19 C 4.438244 4.369295 2.442852 4.869318 5.811211 20 C 4.705960 4.807710 2.431212 4.633204 6.121450 21 C 4.792491 2.524273 3.430223 5.995459 5.367902 22 C 3.902427 4.461879 6.132113 4.768144 2.429738 23 C 5.048239 5.069988 2.784825 5.167900 6.493155 24 C 4.915216 5.508033 6.981459 5.285546 3.572003 25 C 5.581859 3.462035 4.001972 6.490045 6.151604 26 C 6.145260 6.625460 8.270999 6.570156 4.715962 27 C 5.181857 5.786524 6.988430 5.293013 4.101437 28 C 7.329150 7.760174 9.367131 7.627590 5.958358 29 C 6.539214 7.054992 8.251924 6.554685 5.483143 30 C 7.503372 7.952786 9.363883 7.625717 6.284007 31 C 8.874732 9.279122 10.659605 8.923512 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893530 4.194757 3.000029 35 H 2.150169 4.148584 3.528807 1.086877 2.711539 36 H 2.164088 4.222813 2.687521 1.088777 3.431084 37 H 2.158443 4.687310 3.998959 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731813 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157659 5.039499 3.415598 5.665207 6.461241 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941492 2.860346 3.750663 6.231090 5.504979 43 H 4.934606 5.319149 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785239 7.210736 7.007645 45 H 6.334618 6.780227 8.538498 6.894175 4.845170 46 H 4.521986 5.207480 6.144307 4.512521 3.688533 47 H 8.268991 8.651635 10.348438 8.608252 6.854202 48 H 6.997464 7.504581 8.500733 6.866506 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740133 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188886 6.810058 4.132195 4.811322 22 C 6.622007 7.215993 1.368383 7.974845 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707100 1.466545 9.218332 9.076056 25 C 4.522066 4.152406 7.324293 5.119986 4.785251 26 C 9.082690 9.060447 2.503789 10.443883 10.427440 27 C 8.062432 7.476684 2.472041 9.353523 8.844229 28 C 10.269838 10.044239 3.769025 11.621619 11.421973 29 C 9.376112 8.636384 3.748344 10.648614 9.991168 30 C 10.406895 9.859902 4.259134 11.720173 11.229660 31 C 11.747955 11.072211 5.686526 13.045301 12.430075 32 H 2.760758 3.816048 4.307098 3.974602 4.780508 33 H 4.116629 4.454891 3.600479 5.440116 5.705876 34 H 2.947709 4.203573 4.619986 4.235619 5.206035 35 H 4.577528 3.790583 4.033222 5.596535 4.954532 36 H 3.410572 2.925403 5.315528 4.185854 3.783057 37 H 4.577646 4.560712 4.306412 5.530260 5.511778 38 H 3.955553 2.861754 4.878236 5.004387 4.169968 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337464 4.694732 7.037905 4.003444 5.209370 43 H 7.533534 8.247664 2.209210 8.877610 9.507127 44 H 5.391174 4.668299 8.064576 5.860709 5.183900 45 H 9.207925 9.454710 2.733979 10.574561 10.798426 46 H 7.297910 6.518251 2.654315 8.542078 7.872323 47 H 11.200140 11.071685 4.642961 12.561959 12.449138 48 H 9.711839 8.716072 4.613208 10.926796 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779099 0.000000 23 C 4.763983 8.793900 0.000000 24 C 7.855544 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213776 8.081998 0.000000 26 C 8.894177 3.025433 11.029768 1.398347 9.194422 27 C 8.061272 3.762842 9.671646 1.398261 7.945306 28 C 9.963813 4.404580 12.121822 2.416876 10.058855 29 C 9.225524 4.943086 10.895412 2.416971 8.927016 30 C 10.118770 5.206622 12.066166 2.792830 9.941409 31 C 11.367610 6.610789 13.329286 4.220241 11.045750 32 H 4.770656 4.224788 4.817993 5.677295 5.910541 33 H 3.242813 3.771059 6.090847 4.616614 3.878311 34 H 2.644687 4.384646 5.191436 5.897518 4.125514 35 H 6.310061 4.835075 5.723794 4.810864 6.487524 36 H 5.977619 5.788434 4.313076 6.336929 6.423138 37 H 6.866269 4.695707 5.916858 5.335835 7.509459 38 H 3.744256 5.583466 5.056314 5.568229 3.225018 39 H 4.677016 7.180483 3.364922 7.309981 4.235178 40 H 4.579958 8.490238 2.155678 9.945883 5.813351 41 H 5.646075 9.351303 2.135780 9.736810 5.299498 42 H 1.077184 6.804300 4.890079 8.198307 3.140979 43 H 7.494791 1.076210 9.760309 2.939979 8.429558 44 H 3.124942 8.495853 5.741647 8.693338 1.076914 45 H 9.011466 2.729678 11.279779 2.155525 9.532011 46 H 7.459835 4.019053 8.763168 2.137852 7.238977 47 H 10.810586 5.065863 13.112112 3.397103 10.963998 48 H 9.577536 5.880650 11.040677 3.397268 9.060377 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111399 8.060214 7.485268 8.364351 33 H 5.683065 4.930781 6.780134 6.161240 6.991069 34 H 6.904059 6.389474 8.132968 7.699841 8.489109 35 H 6.154067 4.566866 7.078235 5.745412 6.907991 36 H 7.641027 6.261825 8.679114 7.487949 8.616838 37 H 6.509841 5.479165 7.585262 6.717526 7.680369 38 H 6.877198 5.237887 7.731421 6.311376 7.489381 39 H 8.691701 6.901280 9.567395 7.968595 9.250520 40 H 11.114507 10.187375 12.340972 11.509887 12.527411 41 H 11.112885 9.373155 12.032942 10.440332 11.731627 42 H 9.171227 8.561760 10.321307 9.782286 10.604299 43 H 2.918823 4.306077 4.251700 5.305725 5.288016 44 H 9.808543 8.415106 10.570419 9.286707 10.334962 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306378 3.327116 0.000000 34 H 9.856654 2.570088 1.773806 0.000000 35 H 8.143566 3.051623 4.220262 4.676698 0.000000 36 H 9.884993 2.508027 4.710709 4.521315 1.771463 37 H 8.978673 2.481899 4.887172 4.824644 1.768657 38 H 8.657689 4.021543 2.529930 3.476781 3.440753 39 H 10.394501 4.259542 4.486745 4.652165 3.443400 40 H 13.879112 4.514131 6.118357 4.702431 6.482717 41 H 12.867568 5.747759 6.554957 6.208627 5.499046 42 H 11.900055 4.686928 3.637226 2.543454 6.701530 43 H 6.622180 5.159573 4.588957 5.145635 5.893026 44 H 11.350307 6.844939 4.764528 5.173378 7.097585 45 H 4.571779 6.839145 5.867991 6.892916 6.635767 46 H 4.588670 5.532928 4.465362 5.913536 3.687806 47 H 2.665194 8.940579 7.656424 8.957666 8.102575 48 H 2.666931 8.006112 6.663954 8.250444 5.947653 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028812 4.587621 2.402014 0.000000 40 H 5.014969 6.205176 5.974229 4.938198 0.000000 41 H 4.424298 6.190694 4.727868 2.497203 4.284116 42 H 6.213511 6.991149 4.555045 5.339329 4.215661 43 H 6.831301 5.669610 6.558455 8.232414 9.326650 44 H 7.099118 8.263960 3.743657 4.595569 6.582389 45 H 7.974333 6.750561 7.385420 9.197524 11.157812 46 H 5.407410 4.835893 4.356385 5.888401 9.426284 47 H 9.672781 8.510437 8.749169 10.620545 13.244714 48 H 7.710288 7.103002 6.418262 7.943945 11.844275 41 42 43 44 45 41 H 0.000000 42 H 6.129905 0.000000 43 H 10.389996 7.450763 0.000000 44 H 5.499776 4.153195 9.282440 0.000000 45 H 11.556352 9.167820 2.261204 10.224058 0.000000 46 H 8.355387 8.021464 4.768567 7.681386 4.279781 47 H 13.081445 11.122951 4.704108 11.483413 2.451530 48 H 10.377532 10.221751 6.322811 9.308820 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696451159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298121753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1267 575. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000516 -0.000003848 -0.000002021 2 9 0.000000273 -0.000003750 -0.000001475 3 9 0.000000369 -0.000000417 -0.000001684 4 8 0.000000017 0.000001267 0.000000452 5 7 -0.000001248 -0.000001797 0.000003104 6 7 0.000000250 0.000000127 -0.000001324 7 7 -0.000000948 -0.000000258 0.000003875 8 7 -0.000001444 -0.000002781 0.000004979 9 7 -0.000000276 0.000005624 0.000001995 10 6 0.000000087 -0.000000398 -0.000000322 11 6 0.000000448 -0.000000716 -0.000002121 12 6 -0.000000444 -0.000001990 0.000001225 13 6 0.000000072 -0.000000491 -0.000000540 14 6 0.000000947 0.000001140 -0.000003405 15 6 0.000000421 -0.000000753 -0.000001875 16 6 0.000000262 -0.000002054 -0.000001230 17 6 0.000000228 0.000001323 -0.000000354 18 6 0.000000256 -0.000000766 -0.000001092 19 6 0.000000273 -0.000002150 -0.000001624 20 6 0.000000280 0.000001342 -0.000000784 21 6 -0.000000898 -0.000003220 0.000003349 22 6 0.000000082 -0.000002256 -0.000001206 23 6 0.000000329 -0.000000440 -0.000001105 24 6 0.000000189 0.000000726 -0.000000470 25 6 -0.000001203 -0.000000584 0.000005119 26 6 0.000000133 0.000000135 -0.000000279 27 6 0.000000125 0.000002661 0.000000080 28 6 -0.000000013 0.000001386 0.000000131 29 6 0.000000145 0.000003973 0.000000767 30 6 -0.000000024 0.000003306 0.000000844 31 6 -0.000000237 0.000004561 0.000001278 32 1 0.000000625 -0.000002028 -0.000002782 33 1 -0.000000440 -0.000001754 0.000001748 34 1 -0.000000394 -0.000003398 0.000000583 35 1 0.000000809 0.000002346 -0.000002783 36 1 0.000001002 0.000001373 -0.000003696 37 1 0.000001261 0.000000753 -0.000004812 38 1 -0.000000419 0.000001604 0.000001803 39 1 0.000000118 0.000002664 0.000000020 40 1 0.000000379 -0.000003499 -0.000001995 41 1 0.000000259 0.000002676 -0.000000641 42 1 -0.000000884 -0.000004611 0.000002640 43 1 0.000000163 -0.000003472 -0.000001316 44 1 -0.000001579 0.000000385 0.000006139 45 1 0.000000122 -0.000001388 -0.000000701 46 1 0.000000111 0.000003172 0.000000035 47 1 -0.000000062 0.000000833 0.000000347 48 1 -0.000000039 0.000005441 0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006139 RMS 0.000001975 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 0.000000077 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= -2.73D-12 DEPred=-2.76D-11 R= 9.88D-02 Trust test= 9.88D-02 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.04427125D-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= 2.07328843D-03 Quartic linear search produced a step of -0.45743. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 -0.00000 0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64233 0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 -0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 -0.00000 -0.00000 1.55874 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.164475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591616 2.605004 2 9 0 -3.552942 -0.920453 1.743596 3 9 0 -6.929925 -0.948423 -1.487228 4 8 0 -0.781896 0.294405 -1.226493 5 7 0 -2.161050 1.985835 0.795425 6 7 0 1.557123 -1.052899 0.243443 7 7 0 -1.950188 2.721883 -0.316289 8 7 0 -3.767410 3.465816 0.787330 9 7 0 8.635609 0.817411 -1.739848 10 6 0 -1.499674 -0.194224 -0.122509 11 6 0 -0.867840 -1.558424 0.270553 12 6 0 -1.360718 0.809225 1.041894 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773110 -2.485092 -0.938206 15 6 0 0.485778 -1.379693 0.890913 16 6 0 -3.928624 -0.755496 0.453835 17 6 0 -3.409841 -0.237391 -1.795166 18 6 0 2.648441 -0.944552 1.073026 19 6 0 -5.262025 -0.945822 0.152882 20 6 0 -4.739060 -0.419189 -2.150576 21 6 0 -3.254287 2.433116 1.428325 22 6 0 2.387833 -1.199249 2.391997 23 6 0 -5.642917 -0.770317 -1.165498 24 6 0 3.942548 -0.573192 0.491533 25 6 0 -2.938422 3.596714 -0.272047 26 6 0 5.117093 -0.566027 1.250328 27 6 0 4.007925 -0.215466 -0.858612 28 6 0 6.324078 -0.208080 0.682059 29 6 0 5.210726 0.143290 -1.437230 30 6 0 6.377865 0.149759 -0.668843 31 6 0 7.623594 0.518328 -1.260301 32 1 0 -1.528123 -1.995594 1.020880 33 1 0 -0.314385 1.100777 1.115766 34 1 0 -1.681945 0.381181 1.986598 35 1 0 -0.089570 -2.061813 -1.669581 36 1 0 -1.750883 -2.614202 -1.399429 37 1 0 -0.400406 -3.461571 -0.634108 38 1 0 -1.004130 1.236115 -1.314563 39 1 0 -2.679874 0.031754 -2.543817 40 1 0 -5.973355 -1.216761 0.917397 41 1 0 -5.075837 -0.292634 -3.168444 42 1 0 -3.625300 1.984713 2.334752 43 1 0 3.061753 -1.176701 3.230777 44 1 0 -3.056496 4.353968 -1.028598 45 1 0 5.093240 -0.849770 2.293116 46 1 0 3.098787 -0.222797 -1.441263 47 1 0 7.227965 -0.206474 1.273747 48 1 0 5.254336 0.419927 -2.480732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532009 4.239813 6.277807 0.000000 5 N 4.945822 3.359003 6.046697 2.975089 0.000000 6 N 2.557870 5.327361 8.662339 3.073589 4.833570 7 N 5.861031 4.480911 6.296032 2.843594 1.349866 8 N 7.011085 4.494419 5.887327 4.798607 2.184217 9 N 9.332587 12.795130 15.667413 9.445976 11.151712 10 C 3.792996 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549696 2.879239 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953191 4.167448 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282709 16 C 5.203665 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237580 9.914636 4.311614 5.638744 19 C 6.511298 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787856 3.381571 5.783214 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037029 5.778074 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607275 11.057440 5.101442 6.625322 25 C 6.977957 4.984501 6.169848 4.057932 2.082963 26 C 4.699758 8.691286 12.360060 6.455467 7.725950 27 C 4.959937 8.027155 10.980389 4.830910 6.755578 28 C 6.070184 9.959411 13.450744 7.374953 8.764903 29 C 6.275320 9.383554 12.189739 5.998230 7.919773 30 C 6.752023 10.275512 13.378080 7.182901 8.855977 31 C 8.175698 11.662266 14.629004 8.408540 10.105387 32 H 2.792025 2.403776 6.047036 3.294182 4.037722 33 H 3.250922 3.868823 7.398659 2.520908 2.072708 34 H 3.180736 2.292146 6.432465 3.337899 2.055079 35 H 4.378750 4.994740 6.932773 2.495477 5.172112 36 H 4.823060 3.999351 5.441048 3.070641 5.113312 37 H 3.908739 4.695662 7.048287 3.821493 5.900650 38 H 5.136578 4.527646 6.317996 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325220 3.903607 40 H 6.927742 2.574646 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.646004 2.965584 5.842206 4.860509 2.124513 43 H 2.444682 6.784657 11.051937 6.066716 6.573450 44 H 7.932856 5.979217 6.582487 4.657576 3.120406 45 H 4.431690 8.663916 12.603858 6.943631 7.931486 46 H 4.881839 7.407804 10.055034 3.920883 6.127538 47 H 6.771005 10.814735 14.443661 8.405948 9.653426 48 H 7.094600 9.859499 12.301042 6.166439 8.256708 6 7 8 9 10 6 N 0.000000 7 N 5.183002 0.000000 8 N 7.004659 2.252489 0.000000 9 N 7.585280 10.849546 12.931959 0.000000 10 C 3.196130 2.957058 4.400720 10.313251 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552299 2.418760 3.593668 10.376161 1.543390 13 C 4.629816 3.287478 4.147083 11.734622 1.526369 14 C 2.979507 5.374466 6.881614 10.003657 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497830 4.074244 4.237534 12.850923 2.558710 17 C 5.430627 3.615932 4.528895 12.091672 2.539367 18 C 1.375108 6.043206 7.790771 6.845652 4.381684 19 C 6.820590 4.963914 4.700952 14.136324 3.846561 20 C 6.765710 4.583530 4.966756 13.437993 3.828483 21 C 6.058541 2.197211 1.319333 12.410377 3.519471 22 C 2.308199 6.444263 7.888271 7.757175 4.737671 23 C 7.342040 5.152947 5.027513 14.378006 4.311168 24 C 2.445796 6.799592 8.708878 5.379373 5.489849 25 C 6.488031 1.320565 1.351530 11.993213 4.057532 26 C 3.731521 7.950541 9.767524 4.820270 6.767904 27 C 2.814649 6.664927 8.758813 4.822745 5.556613 28 C 4.861066 8.834300 10.739959 3.501491 7.865025 29 C 4.195753 7.693136 9.828264 3.503690 6.846303 30 C 5.051555 8.723336 10.772339 2.586546 7.903950 31 C 6.444538 9.869353 11.943008 1.159134 9.221514 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983590 2.711940 4.198174 9.398789 2.148316 34 H 3.948004 3.294560 3.911826 10.978553 2.193775 35 H 2.718302 5.308205 7.079379 9.188232 2.805300 36 H 4.009938 5.448552 6.768672 10.943998 2.747712 37 H 3.225479 6.382628 7.832362 10.058922 3.485065 38 H 3.771867 2.024620 4.126165 9.658196 1.926766 39 H 5.186274 3.568069 4.906328 11.371182 2.703085 40 H 7.562352 5.763746 5.177803 14.987349 4.705402 41 H 7.497676 5.195362 5.611246 13.830287 4.698548 42 H 6.360673 3.221403 2.146714 12.972850 3.912056 43 H 3.347149 7.273252 8.611671 7.729907 5.745990 44 H 7.220649 2.096426 2.142850 12.235948 4.891906 45 H 4.092254 8.317186 9.970095 5.620736 7.052056 46 H 2.429821 5.952215 8.106612 5.641594 4.783907 47 H 5.825497 9.764323 11.602612 3.480166 8.838629 48 H 4.822834 7.866955 10.067252 3.484238 7.180184 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376078 5.854064 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430218 5.995455 5.367906 22 C 3.902427 4.461881 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508050 6.981462 5.285542 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151605 26 C 6.145261 6.625466 8.270998 6.570159 4.715963 27 C 5.181856 5.786558 6.988439 5.292999 4.101436 28 C 7.329151 7.760186 9.367132 7.627590 5.958359 29 C 6.539213 7.055027 8.251933 6.554671 5.483143 30 C 7.503372 7.952810 9.363888 7.625710 6.284007 31 C 8.874731 9.279148 10.659610 8.923504 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731810 39 H 3.705781 3.898969 2.123131 3.542351 4.879642 40 H 5.157657 5.039497 3.415598 5.665198 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750654 6.231083 5.504985 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007645 45 H 6.334621 6.780221 8.538495 6.894185 4.845172 46 H 4.521984 5.207526 6.144320 4.512498 3.688532 47 H 8.268992 8.651641 10.348436 8.608255 6.854202 48 H 6.997462 7.504625 8.500744 6.866486 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188878 6.810072 4.132189 4.811312 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707099 1.466545 9.218336 9.076055 25 C 4.522072 4.152407 7.324299 5.119992 4.785253 26 C 9.082692 9.060443 2.503789 10.443885 10.427437 27 C 8.062441 7.476688 2.472041 9.353530 8.844231 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376121 8.636388 3.748345 10.648621 9.991170 30 C 10.406902 9.859902 4.259135 11.720178 11.229659 31 C 11.747962 11.072212 5.686526 13.045306 12.430074 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116627 4.454892 3.600491 5.440115 5.705876 34 H 2.947704 4.203569 4.620003 4.235614 5.206030 35 H 4.577520 3.790578 4.033220 5.596526 4.954526 36 H 3.410561 2.925402 5.315526 4.185843 3.783054 37 H 4.577639 4.560712 4.306409 5.530252 5.511776 38 H 3.955555 2.861756 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694720 7.037924 4.003431 5.209354 43 H 7.533538 8.247662 2.209210 8.877614 9.507127 44 H 5.391182 4.668303 8.064579 5.860719 5.183906 45 H 9.207924 9.454705 2.733980 10.574561 10.798422 46 H 7.297922 6.518259 2.654315 8.542087 7.872327 47 H 11.200141 11.071680 4.642962 12.561960 12.449134 48 H 9.711851 8.716078 4.613208 10.926804 10.033996 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763974 8.793901 0.000000 24 C 7.855566 2.533940 9.729633 0.000000 25 C 2.084465 7.646397 5.213780 8.082013 0.000000 26 C 8.894187 3.025432 11.029767 1.398348 9.194420 27 C 8.061315 3.762843 9.671649 1.398261 7.945346 28 C 9.963830 4.404580 12.121821 2.416876 10.058861 29 C 9.225571 4.943088 10.895415 2.416971 8.927060 30 C 10.118804 5.206623 12.066168 2.792830 9.941436 31 C 11.367648 6.610790 13.329288 4.220241 11.045782 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242815 3.771057 6.090846 4.616636 3.878311 34 H 2.644687 4.384655 5.191431 5.897540 4.125513 35 H 6.310059 4.835076 5.723786 4.810861 6.487525 36 H 5.977611 5.788435 4.313068 6.336925 6.423139 37 H 6.866266 4.695709 5.916853 5.335827 7.509461 38 H 3.744256 5.583458 5.056317 5.568231 3.225020 39 H 4.677007 7.180480 3.364923 7.309979 4.235177 40 H 4.579954 8.490242 2.155678 9.945887 5.813358 41 H 5.646064 9.351301 2.135780 9.736808 5.299498 42 H 1.077184 6.804312 4.890063 8.198333 3.140979 43 H 7.494797 1.076210 9.760311 2.939979 8.429553 44 H 3.124942 8.495847 5.741656 8.693350 1.076915 45 H 9.011461 2.729677 11.279778 2.155525 9.531992 46 H 7.459890 4.019054 8.763174 2.137852 7.239035 47 H 10.810595 5.065863 13.112111 3.397103 10.963994 48 H 9.577595 5.880651 11.040681 3.397268 9.060439 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683071 4.930825 6.780148 6.161284 6.991100 34 H 6.904073 6.389509 8.132986 7.699877 8.489138 35 H 6.154070 4.566851 7.078235 5.745398 6.907984 36 H 7.641030 6.261812 8.679114 7.487937 8.616832 37 H 6.509844 5.479141 7.585261 6.717501 7.680356 38 H 6.877190 5.237907 7.731418 6.311398 7.489390 39 H 8.691696 6.901282 9.567390 7.968597 9.250519 40 H 11.114510 10.187382 12.340975 11.509894 12.527416 41 H 11.112881 9.373154 12.032938 10.440331 11.731624 42 H 9.171242 8.561804 10.321330 9.782333 10.604336 43 H 2.918822 4.306079 4.251700 5.305728 5.288017 44 H 9.808537 8.415145 10.570421 9.286751 10.334987 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306410 3.327112 0.000000 34 H 9.856684 2.570084 1.773806 0.000000 35 H 8.143558 3.051623 4.220269 4.676700 0.000000 36 H 9.884985 2.508026 4.710711 4.521310 1.771463 37 H 8.978657 2.481899 4.887174 4.824643 1.768657 38 H 8.657700 4.021543 2.529933 3.476781 3.440754 39 H 10.394500 4.259546 4.486746 4.652163 3.443398 40 H 13.879118 4.514131 6.118355 4.702426 6.482707 41 H 12.867565 5.747764 6.554958 6.208622 5.499041 42 H 11.900096 4.686923 3.637227 2.543453 6.701525 43 H 6.622182 5.159573 4.588953 5.145644 5.893027 44 H 11.350337 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839148 5.867981 6.892918 6.635776 46 H 4.588670 5.532925 4.465421 5.913579 3.687781 47 H 2.665194 8.940580 7.656430 8.957678 8.102579 48 H 2.666931 8.006109 6.664008 8.250487 5.947632 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028817 4.587623 2.402014 0.000000 40 H 5.014956 6.205167 5.974232 4.938198 0.000000 41 H 4.424298 6.190693 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339317 4.215649 43 H 6.831302 5.669613 6.558445 8.232410 9.326656 44 H 7.099122 8.263963 3.743660 4.595570 6.582399 45 H 7.974342 6.750577 7.385403 9.197516 11.157813 46 H 5.407391 4.835857 4.356421 5.888408 9.426293 47 H 9.672784 8.510442 8.749160 10.620538 13.244717 48 H 7.710270 7.102968 6.418294 7.943951 11.844284 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389994 7.450777 0.000000 44 H 5.499781 4.153195 9.282432 0.000000 45 H 11.556348 9.167822 2.261201 10.224034 0.000000 46 H 8.355388 8.021517 4.768570 7.681444 4.279781 47 H 13.081439 11.122967 4.704107 11.483404 2.451529 48 H 10.377532 10.221808 6.322814 9.308882 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690855870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292526497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2311 1741. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000341 -0.000003383 -0.000002082 2 9 0.000000175 -0.000003807 -0.000001358 3 9 0.000000411 -0.000000416 -0.000001651 4 8 -0.000000076 0.000001468 0.000000541 5 7 -0.000000679 -0.000001948 0.000002769 6 7 0.000000352 0.000000262 -0.000001211 7 7 -0.000001064 -0.000000222 0.000003953 8 7 -0.000001314 -0.000002364 0.000004831 9 7 -0.000000200 0.000005662 0.000001879 10 6 0.000000046 -0.000000355 -0.000000212 11 6 0.000000542 -0.000000696 -0.000002119 12 6 -0.000000379 -0.000001999 0.000001224 13 6 0.000000165 -0.000000397 -0.000000635 14 6 0.000000923 0.000001042 -0.000003456 15 6 0.000000378 -0.000001154 -0.000001778 16 6 0.000000211 -0.000002099 -0.000001187 17 6 0.000000126 0.000001314 -0.000000438 18 6 0.000000279 -0.000000523 -0.000000988 19 6 0.000000269 -0.000002150 -0.000001535 20 6 0.000000260 0.000001333 -0.000000743 21 6 -0.000001098 -0.000003260 0.000003410 22 6 0.000000283 -0.000002601 -0.000001490 23 6 0.000000330 -0.000000388 -0.000001377 24 6 0.000000100 0.000000728 -0.000000383 25 6 -0.000001381 -0.000000782 0.000005089 26 6 0.000000040 0.000000087 -0.000000337 27 6 0.000000086 0.000002672 0.000000154 28 6 -0.000000016 0.000001309 0.000000359 29 6 -0.000000081 0.000003967 0.000000657 30 6 -0.000000067 0.000003283 0.000000811 31 6 -0.000000076 0.000004613 0.000001368 32 1 0.000000625 -0.000002018 -0.000002798 33 1 -0.000000534 -0.000001711 0.000001706 34 1 -0.000000304 -0.000003462 0.000000600 35 1 0.000000830 0.000002355 -0.000002805 36 1 0.000001008 0.000001354 -0.000003700 37 1 0.000001272 0.000000755 -0.000004818 38 1 -0.000000404 0.000001492 0.000001870 39 1 0.000000113 0.000002644 0.000000031 40 1 0.000000336 -0.000003503 -0.000001965 41 1 0.000000283 0.000002661 -0.000000578 42 1 -0.000000937 -0.000004688 0.000002804 43 1 0.000000176 -0.000003509 -0.000001328 44 1 -0.000001566 0.000000335 0.000006193 45 1 0.000000127 -0.000001416 -0.000000733 46 1 0.000000147 0.000003207 0.000000038 47 1 -0.000000035 0.000000822 0.000000333 48 1 -0.000000022 0.000005485 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001974 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 0.000000024 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.50D-11 DEPred=-2.16D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.36578074D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 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R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 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D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.875451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591629 2.605003 2 9 0 -3.552940 -0.920441 1.743601 3 9 0 -6.929929 -0.948417 -1.487216 4 8 0 -0.781896 0.294393 -1.226501 5 7 0 -2.161039 1.985836 0.795414 6 7 0 1.557120 -1.052902 0.243444 7 7 0 -1.950181 2.721876 -0.316305 8 7 0 -3.767393 3.465824 0.787320 9 7 0 8.635600 0.817440 -1.739838 10 6 0 -1.499673 -0.194229 -0.122513 11 6 0 -0.867842 -1.558429 0.270553 12 6 0 -1.360710 0.809224 1.041886 13 6 0 -2.968094 -0.399483 -0.485018 14 6 0 -0.773114 -2.485101 -0.938204 15 6 0 0.485776 -1.379700 0.890914 16 6 0 -3.928623 -0.755490 0.453840 17 6 0 -3.409843 -0.237400 -1.795166 18 6 0 2.648439 -0.944558 1.073027 19 6 0 -5.262026 -0.945813 0.152891 20 6 0 -4.739064 -0.419195 -2.150571 21 6 0 -3.254271 2.433125 1.428318 22 6 0 2.387832 -1.199262 2.391997 23 6 0 -5.642920 -0.770314 -1.165489 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938411 3.596711 -0.272063 26 6 0 5.117093 -0.566048 1.250325 27 6 0 4.007917 -0.215440 -0.858603 28 6 0 6.324077 -0.208093 0.682059 29 6 0 5.210716 0.143323 -1.437219 30 6 0 6.377859 0.149773 -0.668836 31 6 0 7.623586 0.518350 -1.260292 32 1 0 -1.528127 -1.995596 1.020881 33 1 0 -0.314376 1.100773 1.115751 34 1 0 -1.681934 0.381185 1.986592 35 1 0 -0.089572 -2.061826 -1.669579 36 1 0 -1.750887 -2.614210 -1.399427 37 1 0 -0.400412 -3.461581 -0.634102 38 1 0 -1.004129 1.236103 -1.314575 39 1 0 -2.679878 0.031739 -2.543819 40 1 0 -5.973355 -1.216745 0.917408 41 1 0 -5.075843 -0.292645 -3.168440 42 1 0 -3.625279 1.984728 2.334750 43 1 0 3.061752 -1.176716 3.230777 44 1 0 -3.056487 4.353961 -1.028618 45 1 0 5.093243 -0.849814 2.293108 46 1 0 3.098776 -0.222756 -1.441250 47 1 0 7.227967 -0.206503 1.273743 48 1 0 5.254323 0.419982 -2.480715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945828 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327357 8.662339 3.073588 4.833560 7 N 5.861039 4.480907 6.296029 2.843593 1.349866 8 N 7.011089 4.494417 5.887332 4.798608 2.184217 9 N 9.332586 12.795120 15.667411 9.445969 11.151685 10 C 3.792999 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549701 2.879239 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953188 4.167454 6.369395 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982118 4.282707 16 C 5.203664 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914635 4.311615 5.638737 19 C 6.511296 2.334948 2.339200 4.848958 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594477 21 C 5.787859 3.381570 5.783220 4.211279 1.340071 22 C 1.711849 5.982552 10.096132 5.037034 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057438 5.101441 6.625308 25 C 6.977964 4.984497 6.169846 4.057932 2.082963 26 C 4.699758 8.691282 12.360060 6.455471 7.725947 27 C 4.959936 8.027144 10.980387 4.830900 6.755546 28 C 6.070184 9.959406 13.450744 7.374954 8.764894 29 C 6.275319 9.383543 12.189736 5.998219 7.919740 30 C 6.752023 10.275504 13.378079 7.182896 8.855955 31 C 8.175697 11.662257 14.629003 8.408534 10.105362 32 H 2.792024 2.403778 6.047033 3.294182 4.037723 33 H 3.250932 3.868824 7.398660 2.520906 2.072708 34 H 3.180737 2.292148 6.432468 3.337899 2.055079 35 H 4.378747 4.994745 6.932779 2.495476 5.172111 36 H 4.823058 3.999359 5.441052 3.070638 5.113313 37 H 3.908733 4.695667 7.048290 3.821493 5.900650 38 H 5.136586 4.527644 6.317994 0.971577 2.520435 39 H 6.388163 4.477818 4.487767 2.325220 3.903610 40 H 6.927740 2.574646 2.601779 5.816453 4.980478 41 H 8.293885 5.180879 2.587313 4.749075 5.422149 42 H 5.646005 2.965586 5.842215 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066723 6.573452 44 H 7.932863 5.979212 6.582483 4.657575 3.120406 45 H 4.431690 8.663915 12.603858 6.943639 7.931494 46 H 4.881838 7.407791 10.055030 3.920865 6.127495 47 H 6.771005 10.814732 14.443661 8.405952 9.653423 48 H 7.094599 9.859486 12.301039 6.166422 8.256665 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849520 12.931926 0.000000 10 C 3.196127 2.957057 4.400720 10.313243 0.000000 11 C 2.477244 4.453861 5.823879 10.000092 1.553948 12 C 3.552289 2.418760 3.593668 10.376140 1.543390 13 C 4.629814 3.287475 4.147085 11.734616 1.526369 14 C 2.979510 5.374464 6.881617 10.003664 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497827 4.074240 4.237534 12.850916 2.558710 17 C 5.430626 3.615931 4.528900 12.091669 2.539367 18 C 1.375108 6.043202 7.790763 6.845652 4.381682 19 C 6.820589 4.963910 4.700953 14.136319 3.846561 20 C 6.765710 4.583528 4.966762 13.437991 3.828483 21 C 6.058530 2.197211 1.319333 12.410346 3.519472 22 C 2.308199 6.444268 7.888270 7.757175 4.737673 23 C 7.342039 5.152944 5.027517 14.378004 4.311168 24 C 2.445796 6.799581 8.708862 5.379373 5.489845 25 C 6.488023 1.320565 1.351530 11.993184 4.057532 26 C 3.731520 7.950543 9.767520 4.820271 6.767904 27 C 2.814649 6.664896 8.758779 4.822745 5.556601 28 C 4.861065 8.834296 10.739949 3.501492 7.865023 29 C 4.195753 7.693103 9.828226 3.503690 6.846292 30 C 5.051554 8.723316 10.772312 2.586546 7.903943 31 C 6.444538 9.869329 11.942978 1.159134 9.221506 32 H 3.318408 4.921457 5.907281 10.901196 2.133795 33 H 2.983577 2.711940 4.198173 9.398762 2.148315 34 H 3.947992 3.294560 3.911826 10.978530 2.193775 35 H 2.718304 5.308203 7.079381 9.188239 2.805301 36 H 4.009940 5.448549 6.768675 10.944004 2.747712 37 H 3.225485 6.382626 7.832364 10.058936 3.485065 38 H 3.771865 2.024618 4.126166 9.658183 1.926766 39 H 5.186274 3.568069 4.906334 11.371181 2.703085 40 H 7.562350 5.763742 5.177803 14.987343 4.705402 41 H 7.497676 5.195360 5.611253 13.830288 4.698547 42 H 6.360662 3.221403 2.146714 12.972817 3.912058 43 H 3.347149 7.273258 8.611671 7.729906 5.745992 44 H 7.220642 2.096426 2.142850 12.235919 4.891905 45 H 4.092252 8.317201 9.970105 5.620737 7.052060 46 H 2.429822 5.952170 8.106566 5.641594 4.783891 47 H 5.825496 9.764326 11.602608 3.480167 8.838629 48 H 4.822835 7.866909 10.067202 3.484237 7.180169 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480401 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792491 2.524273 3.430221 5.995457 5.367903 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508037 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151604 26 C 6.145260 6.625462 8.270998 6.570157 4.715962 27 C 5.181856 5.786531 6.988431 5.293010 4.101437 28 C 7.329150 7.760177 9.367131 7.627590 5.958358 29 C 6.539214 7.055000 8.251925 6.554682 5.483143 30 C 7.503372 7.952791 9.363883 7.625715 6.284007 31 C 8.874731 9.279128 10.659605 8.923511 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747317 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665203 6.461241 41 H 5.579978 5.722165 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750659 6.231087 5.504981 43 H 4.934606 5.319151 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785242 7.210738 7.007645 45 H 6.334619 6.780227 8.538498 6.894178 4.845171 46 H 4.521985 5.207491 6.144309 4.512515 3.688533 47 H 8.268991 8.651637 10.348437 8.608253 6.854202 48 H 6.997463 7.504591 8.500734 6.866502 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401709 4.188884 6.810062 4.132192 4.811319 22 C 6.622008 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707099 1.466545 9.218333 9.076055 25 C 4.522069 4.152408 7.324294 5.119989 4.785253 26 C 9.082690 9.060445 2.503789 10.443883 10.427439 27 C 8.062433 7.476684 2.472041 9.353524 8.844228 28 C 10.269838 10.044237 3.769025 11.621619 11.421971 29 C 9.376113 8.636384 3.748344 10.648615 9.991167 30 C 10.406896 9.859900 4.259134 11.720174 11.229658 31 C 11.747956 11.072210 5.686526 13.045301 12.430073 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454892 3.600482 5.440116 5.705877 34 H 2.947707 4.203571 4.619992 4.235617 5.206033 35 H 4.577525 3.790581 4.033221 5.596532 4.954530 36 H 3.410568 2.925401 5.315527 4.185850 3.783055 37 H 4.577643 4.560711 4.306412 5.530256 5.511777 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337460 4.694728 7.037911 4.003438 5.209364 43 H 7.533536 8.247664 2.209210 8.877612 9.507128 44 H 5.391177 4.668302 8.064576 5.860714 5.183905 45 H 9.207925 9.454708 2.733979 10.574561 10.798424 46 H 7.297912 6.518251 2.654315 8.542079 7.872322 47 H 11.200140 11.071683 4.642961 12.561959 12.449136 48 H 9.711840 8.716072 4.613208 10.926796 10.033991 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763980 8.793900 0.000000 24 C 7.855550 2.533939 9.729631 0.000000 25 C 2.084465 7.646400 5.213779 8.082001 0.000000 26 C 8.894180 3.025433 11.029767 1.398347 9.194421 27 C 8.061282 3.762842 9.671645 1.398261 7.945313 28 C 9.963818 4.404580 12.121821 2.416876 10.058855 29 C 9.225535 4.943087 10.895411 2.416971 8.927024 30 C 10.118778 5.206622 12.066166 2.792830 9.941413 31 C 11.367619 6.610789 13.329285 4.220241 11.045755 32 H 4.770654 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771060 6.090846 4.616620 3.878311 34 H 2.644687 4.384650 5.191434 5.897524 4.125514 35 H 6.310061 4.835074 5.723791 4.810863 6.487525 36 H 5.977616 5.788434 4.313073 6.336928 6.423138 37 H 6.866268 4.695707 5.916855 5.335833 7.509460 38 H 3.744257 5.583465 5.056315 5.568228 3.225019 39 H 4.677013 7.180482 3.364922 7.309980 4.235179 40 H 4.579956 8.490239 2.155678 9.945883 5.813354 41 H 5.646072 9.351302 2.135780 9.736809 5.299500 42 H 1.077184 6.804305 4.890073 8.198314 3.140979 43 H 7.494795 1.076210 9.760309 2.939979 8.429558 44 H 3.124942 8.495852 5.741652 8.693340 1.076915 45 H 9.011467 2.729678 11.279779 2.155525 9.532007 46 H 7.459847 4.019053 8.763168 2.137852 7.238989 47 H 10.810589 5.065863 13.112111 3.397103 10.963995 48 H 9.577549 5.880650 11.040676 3.397268 9.060389 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485268 8.364350 33 H 5.683067 4.930791 6.780138 6.161250 6.991077 34 H 6.904064 6.389483 8.132974 7.699850 8.489117 35 H 6.154068 4.566863 7.078235 5.745409 6.907989 36 H 7.641028 6.261822 8.679114 7.487946 8.616837 37 H 6.509842 5.479160 7.585263 6.717521 7.680367 38 H 6.877195 5.237890 7.731419 6.311379 7.489381 39 H 8.691699 6.901279 9.567393 7.968594 9.250518 40 H 11.114508 10.187375 12.340972 11.509887 12.527411 41 H 11.112883 9.373153 12.032940 10.440330 11.731625 42 H 9.171232 8.561771 10.321314 9.782297 10.604308 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808540 8.415113 10.570417 9.286714 10.334965 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306385 3.327114 0.000000 34 H 9.856662 2.570086 1.773806 0.000000 35 H 8.143564 3.051623 4.220264 4.676699 0.000000 36 H 9.884991 2.508027 4.710709 4.521313 1.771463 37 H 8.978670 2.481899 4.887172 4.824644 1.768657 38 H 8.657690 4.021543 2.529932 3.476781 3.440753 39 H 10.394499 4.259543 4.486746 4.652164 3.443399 40 H 13.879112 4.514130 6.118356 4.702428 6.482713 41 H 12.867566 5.747760 6.554958 6.208625 5.499044 42 H 11.900066 4.686926 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588957 5.145640 5.893025 44 H 11.350310 6.844940 4.764528 5.173377 7.097587 45 H 4.571779 6.839146 5.867989 6.892919 6.635769 46 H 4.588670 5.532927 4.465376 5.913547 3.687801 47 H 2.665194 8.940579 7.656426 8.957671 8.102576 48 H 2.666931 8.006111 6.663966 8.250454 5.947648 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028812 4.587621 2.402014 0.000000 40 H 5.014965 6.205172 5.974230 4.938198 0.000000 41 H 4.424297 6.190692 4.727868 2.497203 4.284116 42 H 6.213506 6.991146 4.555045 5.339325 4.215655 43 H 6.831301 5.669610 6.558453 8.232414 9.326652 44 H 7.099119 8.263962 3.743659 4.595571 6.582393 45 H 7.974335 6.750565 7.385416 9.197522 11.157813 46 H 5.407406 4.835886 4.356391 5.888401 9.426285 47 H 9.672782 8.510439 8.749166 10.620542 13.244714 48 H 7.710283 7.102995 6.418267 7.943944 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129899 0.000000 43 H 10.389996 7.450770 0.000000 44 H 5.499780 4.153195 9.282439 0.000000 45 H 11.556351 9.167823 2.261204 10.224051 0.000000 46 H 8.355385 8.021476 4.768568 7.681397 4.279781 47 H 13.081442 11.122957 4.704108 11.483409 2.451530 48 H 10.377530 10.221764 6.322812 9.308831 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694863545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296534162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3110 589. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000422 -0.000003584 -0.000002031 2 9 0.000000196 -0.000003780 -0.000001460 3 9 0.000000380 -0.000000420 -0.000001678 4 8 -0.000000050 0.000001399 0.000000510 5 7 -0.000001008 -0.000001924 0.000003003 6 7 0.000000320 0.000000185 -0.000001259 7 7 -0.000000947 -0.000000282 0.000003939 8 7 -0.000001375 -0.000002640 0.000004893 9 7 -0.000000302 0.000005619 0.000001956 10 6 0.000000053 -0.000000379 -0.000000277 11 6 0.000000471 -0.000000709 -0.000002110 12 6 -0.000000420 -0.000001963 0.000001200 13 6 0.000000082 -0.000000442 -0.000000555 14 6 0.000000933 0.000001066 -0.000003433 15 6 0.000000441 -0.000000980 -0.000001836 16 6 0.000000228 -0.000002077 -0.000001198 17 6 0.000000215 0.000001329 -0.000000366 18 6 0.000000212 -0.000000626 -0.000001042 19 6 0.000000325 -0.000002149 -0.000001562 20 6 0.000000250 0.000001341 -0.000000788 21 6 -0.000000931 -0.000003237 0.000003339 22 6 0.000000182 -0.000002451 -0.000001344 23 6 0.000000320 -0.000000425 -0.000001201 24 6 0.000000138 0.000000735 -0.000000428 25 6 -0.000001374 -0.000000573 0.000005106 26 6 0.000000092 0.000000112 -0.000000301 27 6 0.000000097 0.000002674 0.000000101 28 6 -0.000000020 0.000001340 0.000000317 29 6 -0.000000033 0.000003946 0.000000681 30 6 -0.000000126 0.000003266 0.000000845 31 6 0.000000054 0.000004653 0.000001246 32 1 0.000000641 -0.000002020 -0.000002801 33 1 -0.000000489 -0.000001726 0.000001724 34 1 -0.000000340 -0.000003447 0.000000586 35 1 0.000000825 0.000002354 -0.000002796 36 1 0.000001008 0.000001363 -0.000003696 37 1 0.000001266 0.000000756 -0.000004817 38 1 -0.000000400 0.000001540 0.000001842 39 1 0.000000121 0.000002663 0.000000012 40 1 0.000000363 -0.000003504 -0.000001992 41 1 0.000000264 0.000002675 -0.000000624 42 1 -0.000000904 -0.000004637 0.000002692 43 1 0.000000172 -0.000003488 -0.000001319 44 1 -0.000001565 0.000000366 0.000006161 45 1 0.000000123 -0.000001386 -0.000000704 46 1 0.000000137 0.000003174 0.000000036 47 1 -0.000000031 0.000000845 0.000000345 48 1 -0.000000015 0.000005450 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000045 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= 3.73D-11 DEPred=-2.88D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.67693316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 0.00001 0.00001 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 -0.00000 0.00000 0.00001 0.00001 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01601 D11 1.05723 -0.00000 0.00000 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-3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.599480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591596 2.605003 2 9 0 -3.552947 -0.920481 1.743586 3 9 0 -6.929917 -0.948432 -1.487251 4 8 0 -0.781896 0.294428 -1.226478 5 7 0 -2.161070 1.985834 0.795447 6 7 0 1.557128 -1.052891 0.243440 7 7 0 -1.950200 2.721896 -0.316256 8 7 0 -3.767438 3.465807 0.787352 9 7 0 8.635627 0.817359 -1.739865 10 6 0 -1.499676 -0.194214 -0.122502 11 6 0 -0.867836 -1.558413 0.270552 12 6 0 -1.360734 0.809225 1.041911 13 6 0 -2.968094 -0.399477 -0.485020 14 6 0 -0.773104 -2.485074 -0.938213 15 6 0 0.485782 -1.379680 0.890911 16 6 0 -3.928625 -0.755511 0.453826 17 6 0 -3.409837 -0.237373 -1.795167 18 6 0 2.648446 -0.944541 1.073023 19 6 0 -5.262024 -0.945841 0.152865 20 6 0 -4.739053 -0.419175 -2.150584 21 6 0 -3.254317 2.433102 1.428340 22 6 0 2.387836 -1.199230 2.391996 23 6 0 -5.642912 -0.770322 -1.165513 24 6 0 3.942555 -0.573191 0.491528 25 6 0 -2.938439 3.596721 -0.272015 26 6 0 5.117091 -0.565976 1.250335 27 6 0 4.007943 -0.215526 -0.858633 28 6 0 6.324078 -0.208043 0.682064 29 6 0 5.210746 0.143216 -1.437254 30 6 0 6.377877 0.149733 -0.668855 31 6 0 7.623609 0.518288 -1.260316 32 1 0 -1.528116 -1.995591 1.020877 33 1 0 -0.314403 1.100782 1.115794 34 1 0 -1.681967 0.381172 1.986608 35 1 0 -0.089567 -2.061786 -1.669587 36 1 0 -1.750877 -2.614186 -1.399435 37 1 0 -0.400394 -3.461553 -0.634121 38 1 0 -1.004131 1.236139 -1.314539 39 1 0 -2.679870 0.031787 -2.543811 40 1 0 -5.973354 -1.216796 0.917374 41 1 0 -5.075828 -0.292608 -3.168452 42 1 0 -3.625336 1.984686 2.334758 43 1 0 3.061756 -1.176682 3.230775 44 1 0 -3.056509 4.353984 -1.028558 45 1 0 5.093229 -0.849667 2.293138 46 1 0 3.098812 -0.222893 -1.441294 47 1 0 7.227959 -0.206398 1.273762 48 1 0 5.254364 0.419805 -2.480769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.531998 4.239813 6.277808 0.000000 5 N 4.945812 3.359012 6.046696 2.975090 0.000000 6 N 2.557870 5.327367 8.662340 3.073590 4.833586 7 N 5.861016 4.480922 6.296041 2.843597 1.349866 8 N 7.011078 4.494432 5.887326 4.798606 2.184217 9 N 9.332588 12.795150 15.667418 9.445991 11.151762 10 C 3.792990 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128356 6.341197 2.383591 3.809155 12 C 3.549686 2.879241 6.364104 2.397011 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824994 14 C 3.953196 4.167437 6.369385 2.794424 4.992098 15 C 1.745063 4.153222 7.799630 2.982110 4.282713 16 C 5.203667 1.353452 3.579491 3.718561 3.279623 17 C 6.194918 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237588 9.914638 4.311611 5.638758 19 C 6.511301 2.334947 2.339200 4.848959 4.315501 20 C 7.345608 4.101550 2.349470 4.125809 4.594471 21 C 5.787851 3.381580 5.783207 4.211276 1.340071 22 C 1.711849 5.982562 10.096137 5.037019 5.778075 23 C 7.454662 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607287 11.057442 5.101445 6.625346 25 C 6.977945 4.984514 6.169855 4.057933 2.082963 26 C 4.699758 8.691291 12.360059 6.455458 7.725949 27 C 4.959938 8.027177 10.980396 4.830933 6.755641 28 C 6.070184 9.959420 13.450744 7.374949 8.764913 29 C 6.275321 9.383577 12.189746 5.998253 7.919840 30 C 6.752024 10.275529 13.378084 7.182912 8.856019 31 C 8.175699 11.662285 14.629008 8.408553 10.105434 32 H 2.792025 2.403770 6.047041 3.294182 4.037721 33 H 3.250904 3.868823 7.398658 2.520911 2.072708 34 H 3.180734 2.292145 6.432459 3.337900 2.055078 35 H 4.378754 4.994730 6.932763 2.495478 5.172113 36 H 4.823064 3.999334 5.441039 3.070647 5.113311 37 H 3.908747 4.695651 7.048282 3.821495 5.900650 38 H 5.136563 4.527649 6.318000 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325221 3.903601 40 H 6.927747 2.574645 2.601779 5.816454 4.980483 41 H 8.293887 5.180879 2.587313 4.749077 5.422140 42 H 5.646005 2.965589 5.842191 4.860507 2.124513 43 H 2.444681 6.784665 11.051942 6.066707 6.573450 44 H 7.932842 5.979232 6.582500 4.657578 3.120407 45 H 4.431689 8.663913 12.603855 6.943612 7.931457 46 H 4.881842 7.407833 10.055045 3.920925 6.127629 47 H 6.771004 10.814739 14.443659 8.405938 9.653421 48 H 7.094602 9.859528 12.301052 6.166474 8.256798 6 7 8 9 10 6 N 0.000000 7 N 5.183013 0.000000 8 N 7.004675 2.252489 0.000000 9 N 7.585280 10.849592 12.932019 0.000000 10 C 3.196137 2.957062 4.400719 10.313269 0.000000 11 C 2.477244 4.453864 5.823879 10.000094 1.553948 12 C 3.552317 2.418760 3.593668 10.376203 1.543390 13 C 4.629820 3.287485 4.147083 11.734635 1.526369 14 C 2.979502 5.374470 6.881613 10.003645 2.537977 15 C 1.293751 4.920792 6.448205 8.841263 2.524754 16 C 5.497834 4.074255 4.237540 12.850938 2.558710 17 C 5.430629 3.615936 4.528887 12.091679 2.539367 18 C 1.375108 6.043211 7.790786 6.845653 4.381688 19 C 6.820593 4.963925 4.700958 14.136336 3.846561 20 C 6.765711 4.583535 4.966748 13.437997 3.828483 21 C 6.058559 2.197211 1.319333 12.410435 3.519469 22 C 2.308199 6.444255 7.888273 7.757177 4.737669 23 C 7.342041 5.152955 5.027512 14.378014 4.311168 24 C 2.445797 6.799609 8.708904 5.379374 5.489858 25 C 6.488044 1.320565 1.351530 11.993267 4.057534 26 C 3.731523 7.950529 9.767522 4.820270 6.767902 27 C 2.814647 6.664990 8.758883 4.822746 5.556637 28 C 4.861067 8.834301 10.739970 3.501491 7.865028 29 C 4.195751 7.693203 9.828340 3.503691 6.846328 30 C 5.051555 8.723372 10.772386 2.586546 7.903964 31 C 6.444538 9.869395 11.943063 1.159134 9.221530 32 H 3.318406 4.921460 5.907280 10.901195 2.133795 33 H 2.983611 2.711939 4.198174 9.398838 2.148316 34 H 3.948025 3.294560 3.911826 10.978597 2.193774 35 H 2.718298 5.308209 7.079376 9.188222 2.805300 36 H 4.009935 5.448558 6.768668 10.943987 2.747712 37 H 3.225470 6.382631 7.832361 10.058897 3.485065 38 H 3.771870 2.024622 4.126165 9.658219 1.926766 39 H 5.186275 3.568068 4.906317 11.371188 2.703085 40 H 7.562355 5.763758 5.177812 14.987362 4.705402 41 H 7.497676 5.195364 5.611234 13.830288 4.698548 42 H 6.360693 3.221403 2.146713 12.972911 3.912053 43 H 3.347148 7.273242 8.611673 7.729909 5.745988 44 H 7.220659 2.096426 2.142850 12.236001 4.891908 45 H 4.092258 8.317145 9.970062 5.620735 7.052045 46 H 2.429818 5.952312 8.106710 5.641595 4.783945 47 H 5.825499 9.764306 11.602605 3.480166 8.838627 48 H 4.822832 7.867051 10.067356 3.484239 7.180217 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888266 3.061548 0.000000 15 C 1.499691 2.867705 3.844898 2.480400 0.000000 16 C 3.169648 3.064034 1.389536 3.858299 4.479690 17 C 3.531871 3.652835 1.392085 3.569158 4.867826 18 C 3.658556 4.376093 5.854068 4.257383 2.213509 19 C 4.438241 4.369293 2.442852 4.869301 5.811214 20 C 4.705963 4.807705 2.431211 4.633199 6.121451 21 C 4.792490 2.524273 3.430214 5.995452 5.367912 22 C 3.902427 4.461883 6.132113 4.768147 2.429738 23 C 5.048240 5.069984 2.784825 5.167888 6.493157 24 C 4.915216 5.508073 6.981467 5.285536 3.572003 25 C 5.581862 3.462035 4.001980 6.490048 6.151606 26 C 6.145263 6.625469 8.270997 6.570166 4.715965 27 C 5.181855 5.786612 6.988456 5.292975 4.101436 28 C 7.329152 7.760198 9.367134 7.627592 5.958360 29 C 6.539213 7.055082 8.251950 6.554648 5.483142 30 C 7.503373 7.952846 9.363898 7.625699 6.284008 31 C 8.874732 9.279187 10.659622 8.923492 7.692765 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157849 2.616020 34 H 2.714709 1.085759 2.893524 4.194756 3.000048 35 H 2.150169 4.148590 3.528794 1.086877 2.711539 36 H 2.164087 4.222810 2.687509 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215682 2.421215 2.687097 3.747321 3.731804 39 H 3.705785 3.898966 2.123131 3.542356 4.879642 40 H 5.157654 5.039497 3.415598 5.665186 6.461244 41 H 5.579983 5.722160 3.413909 5.319239 6.970772 42 H 4.941488 2.860346 3.750646 6.231077 5.504993 43 H 4.934606 5.319152 7.125326 5.813648 3.485945 44 H 6.436957 4.441599 4.785252 7.210742 7.007645 45 H 6.334625 6.780202 8.538487 6.894204 4.845175 46 H 4.521982 5.207603 6.144346 4.512459 3.688531 47 H 8.268994 8.651641 10.348434 8.608264 6.854204 48 H 6.997460 7.504696 8.500768 6.866453 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608857 6.740133 0.000000 19 C 1.380129 2.779812 7.963807 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188868 6.810090 4.132188 4.811301 22 C 6.622014 7.215990 1.368383 7.974852 8.487406 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873381 7.707101 1.466545 9.218342 9.076056 25 C 4.522083 4.152407 7.324307 5.120004 4.785254 26 C 9.082694 9.060440 2.503790 10.443886 10.427434 27 C 8.062458 7.476699 2.472041 9.353543 8.844238 28 C 10.269846 10.044234 3.769026 11.621625 11.421968 29 C 9.376139 8.636400 3.748345 10.648635 9.991177 30 C 10.406914 9.859907 4.259135 11.720188 11.229662 31 C 11.747976 11.072218 5.686527 13.045316 12.430077 32 H 2.760758 3.816059 4.307098 3.974605 4.780520 33 H 4.116627 4.454891 3.600507 5.440115 5.705876 34 H 2.947701 4.203565 4.620024 4.235609 5.206024 35 H 4.577510 3.790574 4.033219 5.596515 4.954519 36 H 3.410547 2.925405 5.315525 4.185828 3.783053 37 H 4.577631 4.560714 4.306403 5.530244 5.511777 38 H 3.955559 2.861758 4.878230 5.004395 4.169974 39 H 3.341415 1.079707 6.513497 3.859449 2.144349 40 H 2.146760 3.858597 8.627501 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337450 4.694706 7.037946 4.003423 5.209338 43 H 7.533542 8.247661 2.209210 8.877620 9.507127 44 H 5.391195 4.668306 8.064584 5.860734 5.183912 45 H 9.207920 9.454696 2.733981 10.574558 10.798415 46 H 7.297946 6.518277 2.654316 8.542105 7.872340 47 H 11.200142 11.071675 4.642962 12.561961 12.449129 48 H 9.711874 8.716095 4.613208 10.926822 10.034008 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763967 8.793904 0.000000 24 C 7.855595 2.533940 9.729636 0.000000 25 C 2.084465 7.646392 5.213787 8.082032 0.000000 26 C 8.894190 3.025431 11.029766 1.398348 9.194410 27 C 8.061383 3.762845 9.671658 1.398261 7.945412 28 C 9.963846 4.404580 12.121822 2.416877 10.058863 29 C 9.225643 4.943090 10.895425 2.416971 8.927133 30 C 10.118851 5.206624 12.066173 2.792830 9.941477 31 C 11.367702 6.610791 13.329294 4.220242 11.045830 32 H 4.770651 4.224788 4.818001 5.677294 5.910544 33 H 3.242815 3.771054 6.090845 4.616664 3.878310 34 H 2.644686 4.384667 5.191425 5.897569 4.125513 35 H 6.310056 4.835078 5.723776 4.810856 6.487525 36 H 5.977604 5.788436 4.313060 6.336921 6.423141 37 H 6.866264 4.695712 5.916849 5.335815 7.509462 38 H 3.744255 5.583445 5.056321 5.568236 3.225021 39 H 4.676995 7.180476 3.364923 7.309979 4.235171 40 H 4.579957 8.490248 2.155679 9.945895 5.813372 41 H 5.646051 9.351300 2.135780 9.736807 5.299496 42 H 1.077184 6.804325 4.890049 8.198366 3.140979 43 H 7.494805 1.076210 9.760314 2.939980 8.429547 44 H 3.124942 8.495838 5.741667 8.693366 1.076915 45 H 9.011436 2.729674 11.279774 2.155525 9.531950 46 H 7.459983 4.019058 8.763188 2.137852 7.239134 47 H 10.810595 5.065861 13.112109 3.397103 10.963977 48 H 9.577690 5.880654 11.040694 3.397269 9.060542 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111394 8.060216 7.485263 8.364349 33 H 5.683073 4.930893 6.780161 6.161352 6.991143 34 H 6.904084 6.389563 8.133005 7.699932 8.489177 35 H 6.154078 4.566827 7.078239 5.745375 6.907974 36 H 7.641036 6.261792 8.679117 7.487916 8.616823 37 H 6.509852 5.479099 7.585262 6.717460 7.680335 38 H 6.877176 5.237945 7.731412 6.311436 7.489407 39 H 8.691689 6.901292 9.567386 7.968607 9.250521 40 H 11.114513 10.187396 12.340980 11.509909 12.527427 41 H 11.112876 9.373158 12.032933 10.440335 11.731624 42 H 9.171253 8.561870 10.321352 9.782404 10.604387 43 H 2.918819 4.306083 4.251699 5.305732 5.288019 44 H 9.808521 8.415211 10.570418 9.286824 10.335025 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306457 3.327105 0.000000 34 H 9.856726 2.570079 1.773806 0.000000 35 H 8.143547 3.051623 4.220276 4.676702 0.000000 36 H 9.884975 2.508026 4.710713 4.521305 1.771463 37 H 8.978634 2.481899 4.887176 4.824643 1.768657 38 H 8.657721 4.021543 2.529934 3.476781 3.440755 39 H 10.394504 4.259554 4.486746 4.652159 3.443398 40 H 13.879130 4.514131 6.118354 4.702421 6.482694 41 H 12.867565 5.747772 6.554957 6.208616 5.499035 42 H 11.900153 4.686920 3.637229 2.543453 6.701521 43 H 6.622184 5.159572 4.588948 5.145655 5.893029 44 H 11.350383 6.844944 4.764526 5.173377 7.097589 45 H 4.571778 6.839152 5.867954 6.892910 6.635797 46 H 4.588670 5.532920 4.465518 5.913649 3.687737 47 H 2.665195 8.940582 7.656429 8.957687 8.102589 48 H 2.666931 8.006104 6.664095 8.250554 5.947597 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922988 4.784952 0.000000 39 H 3.028828 4.587630 2.402014 0.000000 40 H 5.014939 6.205156 5.974237 4.938198 0.000000 41 H 4.424301 6.190697 4.727872 2.497203 4.284116 42 H 6.213487 6.991138 4.555043 5.339303 4.215644 43 H 6.831303 5.669615 6.558432 8.232406 9.326664 44 H 7.099127 8.263966 3.743661 4.595566 6.582417 45 H 7.974360 6.750606 7.385372 9.197506 11.157813 46 H 5.407358 4.835792 4.356486 5.888426 9.426311 47 H 9.672793 8.510453 8.749144 10.620530 13.244719 48 H 7.710240 7.102910 6.418353 7.943966 11.844302 41 42 43 44 45 41 H 0.000000 42 H 6.129871 0.000000 43 H 10.389994 7.450792 0.000000 44 H 5.499782 4.153195 9.282422 0.000000 45 H 11.556341 9.167806 2.261191 10.223986 0.000000 46 H 8.355397 8.021604 4.768576 7.681544 4.279781 47 H 13.081432 11.122975 4.704104 11.483381 2.451528 48 H 10.377539 10.221900 6.322819 9.308990 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3680692048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3282362778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 6.24D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3045 369. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000281 -0.000003209 -0.000002112 2 9 0.000000133 -0.000003821 -0.000001312 3 9 0.000000455 -0.000000410 -0.000001622 4 8 -0.000000138 0.000001638 0.000000556 5 7 -0.000000630 -0.000001920 0.000002638 6 7 0.000000364 0.000000258 -0.000001242 7 7 -0.000001014 -0.000000321 0.000003803 8 7 -0.000001364 -0.000002477 0.000004828 9 7 -0.000000212 0.000005661 0.000001813 10 6 0.000000002 -0.000000393 -0.000000136 11 6 0.000000547 -0.000000717 -0.000002172 12 6 -0.000000413 -0.000002008 0.000001236 13 6 0.000000219 -0.000000287 -0.000000696 14 6 0.000000931 0.000001021 -0.000003474 15 6 0.000000413 -0.000001309 -0.000001694 16 6 0.000000142 -0.000002115 -0.000001135 17 6 0.000000131 0.000001295 -0.000000446 18 6 0.000000175 -0.000000438 -0.000001030 19 6 0.000000308 -0.000002144 -0.000001495 20 6 0.000000245 0.000001326 -0.000000712 21 6 -0.000001143 -0.000003205 0.000003614 22 6 0.000000353 -0.000002741 -0.000001440 23 6 0.000000300 -0.000000383 -0.000001500 24 6 0.000000195 0.000000766 -0.000000363 25 6 -0.000001290 -0.000000755 0.000005127 26 6 0.000000021 0.000000042 -0.000000343 27 6 0.000000068 0.000002718 0.000000146 28 6 -0.000000006 0.000001315 0.000000354 29 6 -0.000000062 0.000003964 0.000000675 30 6 -0.000000074 0.000003292 0.000000711 31 6 -0.000000102 0.000004607 0.000001535 32 1 0.000000604 -0.000002031 -0.000002793 33 1 -0.000000562 -0.000001671 0.000001667 34 1 -0.000000248 -0.000003493 0.000000597 35 1 0.000000829 0.000002349 -0.000002795 36 1 0.000001024 0.000001346 -0.000003689 37 1 0.000001279 0.000000772 -0.000004822 38 1 -0.000000403 0.000001451 0.000001878 39 1 0.000000112 0.000002643 0.000000035 40 1 0.000000322 -0.000003500 -0.000001968 41 1 0.000000293 0.000002658 -0.000000568 42 1 -0.000000931 -0.000004691 0.000002788 43 1 0.000000190 -0.000003506 -0.000001329 44 1 -0.000001564 0.000000334 0.000006173 45 1 0.000000120 -0.000001435 -0.000000755 46 1 0.000000151 0.000003212 0.000000047 47 1 -0.000000026 0.000000820 0.000000328 48 1 -0.000000022 0.000005492 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000059 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 DE= -3.09D-11 DEPred=-2.60D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.48985474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Quartic linear search produced a step of -0.20731. Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 0.00000 3.23493 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 -0.00000 0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 -0.00000 0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 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-3.13994 D119 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.404245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591609 2.604999 2 9 0 -3.552945 -0.920470 1.743591 3 9 0 -6.929923 -0.948426 -1.487238 4 8 0 -0.781898 0.294420 -1.226487 5 7 0 -2.161060 1.985834 0.795439 6 7 0 1.557126 -1.052894 0.243439 7 7 0 -1.950197 2.721889 -0.316271 8 7 0 -3.767422 3.465813 0.787349 9 7 0 8.635621 0.817384 -1.739853 10 6 0 -1.499676 -0.194218 -0.122507 11 6 0 -0.867838 -1.558418 0.270548 12 6 0 -1.360726 0.809224 1.041903 13 6 0 -2.968095 -0.399478 -0.485019 14 6 0 -0.773107 -2.485080 -0.938216 15 6 0 0.485780 -1.379687 0.890908 16 6 0 -3.928625 -0.755505 0.453831 17 6 0 -3.409841 -0.237379 -1.795166 18 6 0 2.648443 -0.944548 1.073022 19 6 0 -5.262026 -0.945832 0.152875 20 6 0 -4.739059 -0.419179 -2.150578 21 6 0 -3.254299 2.433110 1.428339 22 6 0 2.387835 -1.199247 2.391993 23 6 0 -5.642916 -0.770318 -1.165504 24 6 0 3.942552 -0.573193 0.491530 25 6 0 -2.938433 3.596717 -0.272026 26 6 0 5.117088 -0.565982 1.250337 27 6 0 4.007940 -0.215516 -0.858628 28 6 0 6.324075 -0.208042 0.682069 29 6 0 5.210742 0.143232 -1.437247 30 6 0 6.377873 0.149745 -0.668847 31 6 0 7.623604 0.518307 -1.260305 32 1 0 -1.528119 -1.995594 1.020874 33 1 0 -0.314393 1.100778 1.115778 34 1 0 -1.681953 0.381174 1.986603 35 1 0 -0.089569 -2.061794 -1.669590 36 1 0 -1.750880 -2.614191 -1.399438 37 1 0 -0.400398 -3.461559 -0.634124 38 1 0 -1.004133 1.236130 -1.314550 39 1 0 -2.679875 0.031775 -2.543813 40 1 0 -5.973355 -1.216780 0.917386 41 1 0 -5.075836 -0.292616 -3.168446 42 1 0 -3.625311 1.984701 2.334763 43 1 0 3.061755 -1.176704 3.230773 44 1 0 -3.056507 4.353975 -1.028573 45 1 0 5.093227 -0.849682 2.293137 46 1 0 3.098808 -0.222879 -1.441289 47 1 0 7.227956 -0.206402 1.273767 48 1 0 5.254360 0.419831 -2.480758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532004 4.239814 6.277807 0.000000 5 N 4.945816 3.359009 6.046698 2.975089 0.000000 6 N 2.557870 5.327365 8.662341 3.073592 4.833577 7 N 5.861023 4.480916 6.296034 2.843593 1.349866 8 N 7.011079 4.494428 5.887331 4.798606 2.184217 9 N 9.332588 12.795142 15.667420 9.445989 11.151739 10 C 3.792992 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549689 2.879242 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167445 6.369389 2.794422 4.992098 15 C 1.745062 4.153221 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279622 17 C 6.194917 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914638 4.311615 5.638751 19 C 6.511298 2.334947 2.339200 4.848959 4.315501 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787851 3.381578 5.783216 4.211277 1.340071 22 C 1.711849 5.982558 10.096135 5.037027 5.778076 23 C 7.454659 3.585159 1.338515 4.976634 4.854380 24 C 3.973770 7.607282 11.057443 5.101447 6.625334 25 C 6.977950 4.984508 6.169851 4.057931 2.082963 26 C 4.699757 8.691285 12.360059 6.455462 7.725939 27 C 4.959938 8.027171 10.980398 4.830932 6.755622 28 C 6.070184 9.959413 13.450745 7.374951 8.764899 29 C 6.275321 9.383571 12.189748 5.998251 7.919818 30 C 6.752024 10.275522 13.378086 7.182911 8.855999 31 C 8.175698 11.662278 14.629011 8.408552 10.105413 32 H 2.792024 2.403775 6.047038 3.294182 4.037723 33 H 3.250913 3.868826 7.398659 2.520908 2.072708 34 H 3.180731 2.292148 6.432465 3.337899 2.055079 35 H 4.378753 4.994737 6.932769 2.495476 5.172111 36 H 4.823062 3.999345 5.441045 3.070644 5.113313 37 H 3.908743 4.695659 7.048287 3.821493 5.900650 38 H 5.136570 4.527648 6.317998 0.971577 2.520434 39 H 6.388159 4.477819 4.487767 2.325220 3.903604 40 H 6.927743 2.574645 2.601779 5.816454 4.980483 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.646001 2.965593 5.842207 4.860509 2.124513 43 H 2.444681 6.784661 11.051939 6.066715 6.573453 44 H 7.932848 5.979224 6.582491 4.657575 3.120407 45 H 4.431689 8.663908 12.603853 6.943617 7.931452 46 H 4.881842 7.407828 10.055048 3.920921 6.127607 47 H 6.771003 10.814733 14.443659 8.405941 9.653409 48 H 7.094602 9.859521 12.301056 6.166469 8.256772 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585281 10.849574 12.931991 0.000000 10 C 3.196134 2.957058 4.400720 10.313263 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553948 12 C 3.552307 2.418760 3.593668 10.376183 1.543390 13 C 4.629819 3.287480 4.147085 11.734632 1.526369 14 C 2.979505 5.374466 6.881615 10.003652 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497833 4.074248 4.237540 12.850934 2.558710 17 C 5.430629 3.615931 4.528894 12.091681 2.539367 18 C 1.375108 6.043210 7.790778 6.845653 4.381687 19 C 6.820593 4.963918 4.700959 14.136333 3.846561 20 C 6.765712 4.583530 4.966756 13.438000 3.828483 21 C 6.058548 2.197211 1.319333 12.410407 3.519471 22 C 2.308199 6.444262 7.888273 7.757176 4.737671 23 C 7.342041 5.152949 5.027517 14.378015 4.311169 24 C 2.445797 6.799603 8.708890 5.379374 5.489855 25 C 6.488037 1.320565 1.351530 11.993245 4.057532 26 C 3.731523 7.950527 9.767510 4.820271 6.767901 27 C 2.814648 6.664975 8.758862 4.822746 5.556632 28 C 4.861068 8.834294 10.739954 3.501492 7.865025 29 C 4.195752 7.693186 9.828316 3.503690 6.846322 30 C 5.051555 8.723359 10.772364 2.586546 7.903960 31 C 6.444539 9.869379 11.943038 1.159134 9.221525 32 H 3.318407 4.921458 5.907282 10.901196 2.133795 33 H 2.983599 2.711939 4.198173 9.398813 2.148316 34 H 3.948012 3.294560 3.911826 10.978574 2.193775 35 H 2.718301 5.308204 7.079377 9.188229 2.805300 36 H 4.009937 5.448553 6.768673 10.943994 2.747713 37 H 3.225474 6.382627 7.832364 10.058907 3.485065 38 H 3.771870 2.024618 4.126164 9.658213 1.926766 39 H 5.186276 3.568065 4.906325 11.371191 2.703085 40 H 7.562354 5.763751 5.177812 14.987359 4.705402 41 H 7.497677 5.195360 5.611244 13.830294 4.698548 42 H 6.360682 3.221403 2.146714 12.972879 3.912057 43 H 3.347148 7.273253 8.611674 7.729908 5.745991 44 H 7.220654 2.096426 2.142850 12.235982 4.891906 45 H 4.092258 8.317148 9.970055 5.620736 7.052045 46 H 2.429818 5.952292 8.106688 5.641594 4.783938 47 H 5.825499 9.764302 11.602590 3.480167 8.838625 48 H 4.822832 7.867028 10.067327 3.484238 7.180210 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858305 4.479689 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376085 5.854067 4.257384 2.213509 19 C 4.438242 4.369295 2.442852 4.869307 5.811213 20 C 4.705962 4.807707 2.431211 4.633200 6.121451 21 C 4.792491 2.524273 3.430219 5.995455 5.367908 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048240 5.069986 2.784825 5.167892 6.493157 24 C 4.915216 5.508061 6.981466 5.285539 3.572003 25 C 5.581861 3.462035 4.001977 6.490046 6.151605 26 C 6.145263 6.625459 8.270996 6.570167 4.715964 27 C 5.181856 5.786594 6.988454 5.292982 4.101436 28 C 7.329152 7.760185 9.367133 7.627596 5.958360 29 C 6.539213 7.055063 8.251948 6.554655 5.483143 30 C 7.503373 7.952829 9.363897 7.625705 6.284008 31 C 8.874733 9.279169 10.659620 8.923499 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714710 1.085759 2.893527 4.194757 3.000041 35 H 2.150169 4.148587 3.528798 1.086877 2.711540 36 H 2.164087 4.222812 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421214 2.687096 3.747319 3.731807 39 H 3.705783 3.898967 2.123131 3.542353 4.879643 40 H 5.157656 5.039499 3.415598 5.665194 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941491 2.860346 3.750655 6.231084 5.504988 43 H 4.934606 5.319154 7.125327 5.813646 3.485945 44 H 6.436954 4.441599 4.785246 7.210739 7.007645 45 H 6.334624 6.780196 8.538487 6.894204 4.845175 46 H 4.521983 5.207583 6.144343 4.512467 3.688531 47 H 8.268995 8.651630 10.348433 8.608266 6.854204 48 H 6.997461 7.504674 8.500766 6.866462 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740134 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401712 4.188876 6.810080 4.132194 4.811311 22 C 6.622012 7.215992 1.368383 7.974850 8.487407 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707103 1.466545 9.218340 9.076058 25 C 4.522077 4.152406 7.324304 5.119998 4.785252 26 C 9.082690 9.060441 2.503789 10.443884 10.427436 27 C 8.062456 7.476701 2.472042 9.353542 8.844241 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376136 8.636401 3.748345 10.648634 9.991181 30 C 10.406910 9.859909 4.259135 11.720186 11.229665 31 C 11.747972 11.072220 5.686527 13.045315 12.430081 32 H 2.760759 3.816055 4.307098 3.974604 4.780515 33 H 4.116628 4.454891 3.600498 5.440116 5.705876 34 H 2.947705 4.203568 4.620011 4.235614 5.206029 35 H 4.577516 3.790576 4.033221 5.596521 4.954522 36 H 3.410556 2.925404 5.315526 4.185838 3.783055 37 H 4.577637 4.560714 4.306404 5.530251 5.511778 38 H 3.955557 2.861757 4.878234 5.004392 4.169972 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337459 4.694718 7.037932 4.003435 5.209353 43 H 7.533540 8.247663 2.209210 8.877617 9.507128 44 H 5.391187 4.668302 8.064583 5.860724 5.183906 45 H 9.207917 9.454698 2.733980 10.574555 10.798416 46 H 7.297944 6.518279 2.654316 8.542105 7.872343 47 H 11.200138 11.071677 4.642962 12.561958 12.449131 48 H 9.711871 8.716097 4.613208 10.926821 10.034011 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763976 8.793903 0.000000 24 C 7.855579 2.533940 9.729636 0.000000 25 C 2.084465 7.646397 5.213783 8.082024 0.000000 26 C 8.894175 3.025430 11.029766 1.398348 9.194405 27 C 8.061361 3.762845 9.671660 1.398261 7.945396 28 C 9.963827 4.404579 12.121822 2.416877 10.058854 29 C 9.225618 4.943089 10.895427 2.416971 8.927113 30 C 10.118828 5.206623 12.066174 2.792830 9.941461 31 C 11.367676 6.610791 13.329295 4.220242 11.045811 32 H 4.770654 4.224788 4.817998 5.677295 5.910543 33 H 3.242814 3.771058 6.090846 4.616649 3.878311 34 H 2.644687 4.384660 5.191430 5.897552 4.125514 35 H 6.310058 4.835077 5.723781 4.810860 6.487523 36 H 5.977611 5.788435 4.313066 6.336924 6.423140 37 H 6.866267 4.695708 5.916853 5.335819 7.509460 38 H 3.744255 5.583454 5.056319 5.568237 3.225019 39 H 4.677004 7.180479 3.364922 7.309982 4.235172 40 H 4.579960 8.490245 2.155679 9.945892 5.813365 41 H 5.646062 9.351302 2.135780 9.736810 5.299496 42 H 1.077184 6.804316 4.890065 8.198346 3.140979 43 H 7.494802 1.076210 9.760313 2.939980 8.429555 44 H 3.124942 8.495846 5.741659 8.693361 1.076915 45 H 9.011425 2.729673 11.279773 2.155525 9.531951 46 H 7.459960 4.019058 8.763190 2.137852 7.239114 47 H 10.810577 5.065861 13.112109 3.397103 10.963971 48 H 9.577662 5.880654 11.040697 3.397269 9.060517 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485264 8.364350 33 H 5.683062 4.930869 6.780146 6.161327 6.991121 34 H 6.904068 6.389543 8.132987 7.699910 8.489156 35 H 6.154081 4.566835 7.078243 5.745383 6.907981 36 H 7.641038 6.261799 8.679120 7.487924 8.616829 37 H 6.509854 5.479108 7.585266 6.717471 7.680343 38 H 6.877180 5.237940 7.731413 6.311430 7.489404 39 H 8.691693 6.901295 9.567390 7.968610 9.250525 40 H 11.114510 10.187394 12.340977 11.509907 12.527424 41 H 11.112879 9.373163 12.032938 10.440340 11.731629 42 H 9.171233 8.561847 10.321328 9.782377 10.604359 43 H 2.918818 4.306082 4.251697 5.305731 5.288018 44 H 9.808520 8.415197 10.570412 9.286806 10.335012 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306434 3.327110 0.000000 34 H 9.856704 2.570083 1.773806 0.000000 35 H 8.143554 3.051623 4.220270 4.676701 0.000000 36 H 9.884982 2.508026 4.710712 4.521310 1.771463 37 H 8.978643 2.481899 4.887174 4.824644 1.768657 38 H 8.657717 4.021543 2.529931 3.476780 3.440753 39 H 10.394508 4.259549 4.486745 4.652161 3.443397 40 H 13.879127 4.514131 6.118356 4.702427 6.482702 41 H 12.867571 5.747767 6.554957 6.208621 5.499037 42 H 11.900123 4.686925 3.637227 2.543453 6.701525 43 H 6.622183 5.159572 4.588955 5.145649 5.893028 44 H 11.350367 6.844942 4.764527 5.173377 7.097585 45 H 4.571778 6.839151 5.867949 6.892897 6.635797 46 H 4.588670 5.532921 4.465490 5.913628 3.687747 47 H 2.665195 8.940582 7.656416 8.957670 8.102592 48 H 2.666931 8.006106 6.664066 8.250531 5.947608 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784951 0.000000 39 H 3.028822 4.587626 2.402014 0.000000 40 H 5.014950 6.205164 5.974234 4.938198 0.000000 41 H 4.424300 6.190696 4.727871 2.497203 4.284116 42 H 6.213498 6.991144 4.555044 5.339315 4.215655 43 H 6.831301 5.669611 6.558443 8.232410 9.326659 44 H 7.099123 8.263963 3.743659 4.595565 6.582407 45 H 7.974359 6.750605 7.385378 9.197509 11.157808 46 H 5.407366 4.835804 4.356477 5.888428 9.426310 47 H 9.672795 8.510456 8.749147 10.620535 13.244715 48 H 7.710249 7.102924 6.418343 7.943970 11.844301 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389995 7.450783 0.000000 44 H 5.499778 4.153195 9.282433 0.000000 45 H 11.556343 9.167790 2.261190 10.223990 0.000000 46 H 8.355402 8.021581 4.768576 7.681525 4.279781 47 H 13.081436 11.122951 4.704103 11.483378 2.451529 48 H 10.377545 10.221870 6.322818 9.308966 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683523399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285194130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 321. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3111 605. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000416 -0.000003617 -0.000002100 2 9 0.000000208 -0.000003789 -0.000001431 3 9 0.000000404 -0.000000415 -0.000001660 4 8 -0.000000056 0.000001462 0.000000504 5 7 -0.000000912 -0.000001964 0.000002884 6 7 0.000000319 0.000000159 -0.000001274 7 7 -0.000001013 -0.000000305 0.000003886 8 7 -0.000001458 -0.000002683 0.000004780 9 7 -0.000000201 0.000005645 0.000001890 10 6 0.000000041 -0.000000376 -0.000000239 11 6 0.000000506 -0.000000696 -0.000002110 12 6 -0.000000405 -0.000001999 0.000001194 13 6 0.000000125 -0.000000385 -0.000000569 14 6 0.000000950 0.000001064 -0.000003439 15 6 0.000000398 -0.000001028 -0.000001757 16 6 0.000000208 -0.000002056 -0.000001180 17 6 0.000000191 0.000001301 -0.000000389 18 6 0.000000236 -0.000000691 -0.000001046 19 6 0.000000327 -0.000002157 -0.000001544 20 6 0.000000244 0.000001340 -0.000000767 21 6 -0.000000964 -0.000003134 0.000003450 22 6 0.000000177 -0.000002349 -0.000001327 23 6 0.000000306 -0.000000419 -0.000001287 24 6 0.000000148 0.000000759 -0.000000419 25 6 -0.000001255 -0.000000564 0.000005204 26 6 0.000000167 0.000000059 -0.000000321 27 6 0.000000119 0.000002770 0.000000083 28 6 0.000000005 0.000001398 0.000000132 29 6 0.000000138 0.000003957 0.000000768 30 6 0.000000004 0.000003302 0.000000776 31 6 -0.000000371 0.000004531 0.000001486 32 1 0.000000609 -0.000002022 -0.000002801 33 1 -0.000000507 -0.000001717 0.000001720 34 1 -0.000000334 -0.000003447 0.000000588 35 1 0.000000822 0.000002347 -0.000002787 36 1 0.000001006 0.000001361 -0.000003694 37 1 0.000001269 0.000000757 -0.000004816 38 1 -0.000000420 0.000001530 0.000001817 39 1 0.000000127 0.000002672 0.000000018 40 1 0.000000351 -0.000003505 -0.000001987 41 1 0.000000275 0.000002673 -0.000000606 42 1 -0.000000918 -0.000004672 0.000002729 43 1 0.000000172 -0.000003464 -0.000001319 44 1 -0.000001565 0.000000348 0.000006173 45 1 0.000000114 -0.000001422 -0.000000713 46 1 0.000000121 0.000003172 0.000000038 47 1 -0.000000084 0.000000826 0.000000329 48 1 -0.000000041 0.000005445 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001974 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 0.000000037 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= 2.55D-11 DEPred=-9.40D-12 R=-2.71D+00 Trust test=-2.71D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.62727997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 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-0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13975 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.334424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735232 -1.591585 2.605006 2 9 0 -3.552950 -0.920484 1.743586 3 9 0 -6.929914 -0.948436 -1.487257 4 8 0 -0.781895 0.294433 -1.226473 5 7 0 -2.161076 1.985834 0.795449 6 7 0 1.557129 -1.052890 0.243441 7 7 0 -1.950203 2.721898 -0.316252 8 7 0 -3.767448 3.465802 0.787348 9 7 0 8.635629 0.817347 -1.739871 10 6 0 -1.499677 -0.194212 -0.122499 11 6 0 -0.867834 -1.558410 0.270555 12 6 0 -1.360738 0.809227 1.041915 13 6 0 -2.968093 -0.399476 -0.485019 14 6 0 -0.773102 -2.485071 -0.938210 15 6 0 0.485784 -1.379676 0.890914 16 6 0 -3.928625 -0.755513 0.453825 17 6 0 -3.409835 -0.237371 -1.795166 18 6 0 2.648447 -0.944538 1.073024 19 6 0 -5.262024 -0.945845 0.152862 20 6 0 -4.739050 -0.419174 -2.150586 21 6 0 -3.254326 2.433099 1.428338 22 6 0 2.387838 -1.199221 2.391997 23 6 0 -5.642910 -0.770325 -1.165517 24 6 0 3.942557 -0.573191 0.491527 25 6 0 -2.938445 3.596720 -0.272014 26 6 0 5.117095 -0.565983 1.250332 27 6 0 4.007944 -0.215521 -0.858632 28 6 0 6.324082 -0.208053 0.682059 29 6 0 5.210747 0.143218 -1.437255 30 6 0 6.377879 0.149727 -0.668858 31 6 0 7.623611 0.518279 -1.260320 32 1 0 -1.528114 -1.995589 1.020880 33 1 0 -0.314408 1.100786 1.115800 34 1 0 -1.681972 0.381172 1.986611 35 1 0 -0.089566 -2.061782 -1.669584 36 1 0 -1.750875 -2.614185 -1.399431 37 1 0 -0.400389 -3.461549 -0.634119 38 1 0 -1.004131 1.236143 -1.314534 39 1 0 -2.679867 0.031792 -2.543809 40 1 0 -5.973355 -1.216802 0.917369 41 1 0 -5.075824 -0.292606 -3.168454 42 1 0 -3.625348 1.984681 2.334754 43 1 0 3.061758 -1.176670 3.230777 44 1 0 -3.056514 4.353983 -1.028558 45 1 0 5.093234 -0.849679 2.293134 46 1 0 3.098811 -0.222882 -1.441291 47 1 0 7.227964 -0.206415 1.273756 48 1 0 5.254364 0.419811 -2.480768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425034 0.000000 3 F 8.712906 4.673652 0.000000 4 O 4.531995 4.239813 6.277808 0.000000 5 N 4.945809 3.359013 6.046695 2.975088 0.000000 6 N 2.557870 5.327370 8.662340 3.073591 4.833591 7 N 5.861012 4.480924 6.296041 2.843595 1.349866 8 N 7.011076 4.494431 5.887319 4.798603 2.184217 9 N 9.332587 12.795155 15.667417 9.445993 11.151773 10 C 3.792988 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128356 6.341198 2.383591 3.809155 12 C 3.549683 2.879242 6.364104 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824993 14 C 3.953198 4.167435 6.369383 2.794425 4.992098 15 C 1.745063 4.153225 7.799631 2.982110 4.282714 16 C 5.203668 1.353452 3.579491 3.718561 3.279623 17 C 6.194917 3.606923 3.604356 2.740856 3.635015 18 C 2.534962 6.237592 9.914639 4.311611 5.638762 19 C 6.511303 2.334947 2.339200 4.848959 4.315500 20 C 7.345609 4.101551 2.349470 4.125808 4.594469 21 C 5.787850 3.381579 5.783202 4.211274 1.340071 22 C 1.711849 5.982565 10.096139 5.037017 5.778076 23 C 7.454664 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607291 11.057442 5.101445 6.625353 25 C 6.977941 4.984516 6.169853 4.057931 2.082963 26 C 4.699758 8.691297 12.360061 6.455460 7.725960 27 C 4.959938 8.027180 10.980395 4.830933 6.755646 28 C 6.070184 9.959426 13.450745 7.374951 8.764925 29 C 6.275321 9.383581 12.189744 5.998254 7.919847 30 C 6.752024 10.275534 13.378083 7.182914 8.856028 31 C 8.175698 11.662290 14.629008 8.408555 10.105444 32 H 2.792026 2.403771 6.047043 3.294183 4.037721 33 H 3.250899 3.868824 7.398658 2.520911 2.072708 34 H 3.180733 2.292145 6.432459 3.337900 2.055078 35 H 4.378756 4.994729 6.932759 2.495478 5.172112 36 H 4.823065 3.999331 5.441037 3.070650 5.113310 37 H 3.908750 4.695650 7.048282 3.821495 5.900650 38 H 5.136558 4.527650 6.318001 0.971577 2.520434 39 H 6.388157 4.477819 4.487767 2.325220 3.903598 40 H 6.927750 2.574645 2.601779 5.816454 4.980483 41 H 8.293887 5.180879 2.587313 4.749076 5.422138 42 H 5.646005 2.965587 5.842184 4.860505 2.124513 43 H 2.444681 6.784668 11.051943 6.066704 6.573450 44 H 7.932837 5.979233 6.582498 4.657575 3.120406 45 H 4.431689 8.663920 12.603857 6.943614 7.931469 46 H 4.881842 7.407834 10.055042 3.920924 6.127630 47 H 6.771004 10.814746 14.443660 8.405941 9.653435 48 H 7.094602 9.859530 12.301049 6.166474 8.256802 6 7 8 9 10 6 N 0.000000 7 N 5.183017 0.000000 8 N 7.004680 2.252489 0.000000 9 N 7.585280 10.849601 12.932033 0.000000 10 C 3.196139 2.957061 4.400717 10.313272 0.000000 11 C 2.477244 4.453864 5.823877 10.000093 1.553948 12 C 3.552322 2.418760 3.593668 10.376211 1.543390 13 C 4.629821 3.287485 4.147079 11.734636 1.526369 14 C 2.979500 5.374470 6.881609 10.003641 2.537978 15 C 1.293751 4.920792 6.448206 8.841262 2.524754 16 C 5.497836 4.074256 4.237537 12.850941 2.558710 17 C 5.430628 3.615934 4.528880 12.091678 2.539367 18 C 1.375108 6.043213 7.790791 6.845653 4.381689 19 C 6.820595 4.963926 4.700953 14.136337 3.846561 20 C 6.765710 4.583534 4.966740 13.437995 3.828483 21 C 6.058564 2.197211 1.319333 12.410449 3.519467 22 C 2.308199 6.444253 7.888275 7.757176 4.737669 23 C 7.342041 5.152956 5.027505 14.378013 4.311168 24 C 2.445797 6.799613 8.708912 5.379374 5.489860 25 C 6.488047 1.320565 1.351530 11.993278 4.057533 26 C 3.731522 7.950538 9.767536 4.820270 6.767905 27 C 2.814648 6.664992 8.758887 4.822745 5.556638 28 C 4.861067 8.834310 10.739985 3.501491 7.865031 29 C 4.195752 7.693208 9.828347 3.503690 6.846330 30 C 5.051555 8.723380 10.772398 2.586546 7.903967 31 C 6.444538 9.869404 11.943076 1.159134 9.221533 32 H 3.318406 4.921460 5.907279 10.901194 2.133796 33 H 2.983618 2.711938 4.198174 9.398849 2.148316 34 H 3.948032 3.294560 3.911826 10.978607 2.193774 35 H 2.718297 5.308208 7.079372 9.188219 2.805299 36 H 4.009934 5.448559 6.768664 10.943984 2.747713 37 H 3.225465 6.382631 7.832359 10.058890 3.485065 38 H 3.771871 2.024620 4.126162 9.658223 1.926767 39 H 5.186274 3.568065 4.906309 11.371185 2.703085 40 H 7.562356 5.763760 5.177809 14.987364 4.705402 41 H 7.497675 5.195363 5.611225 13.830285 4.698548 42 H 6.360699 3.221403 2.146713 12.972926 3.912051 43 H 3.347148 7.273239 8.611675 7.729909 5.745987 44 H 7.220661 2.096426 2.142850 12.236011 4.891907 45 H 4.092257 8.317155 9.970078 5.620735 7.052049 46 H 2.429819 5.952309 8.106709 5.641594 4.783945 47 H 5.825499 9.764318 11.602623 3.480166 8.838631 48 H 4.822832 7.867053 10.067360 3.484238 7.180218 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525090 0.000000 14 C 1.526036 3.888266 3.061548 0.000000 15 C 1.499691 2.867707 3.844899 2.480400 0.000000 16 C 3.169648 3.064034 1.389536 3.858297 4.479691 17 C 3.531872 3.652834 1.392085 3.569158 4.867826 18 C 3.658556 4.376098 5.854068 4.257382 2.213509 19 C 4.438241 4.369293 2.442852 4.869299 5.811215 20 C 4.705963 4.807704 2.431211 4.633199 6.121452 21 C 4.792489 2.524273 3.430211 5.995449 5.367913 22 C 3.902427 4.461884 6.132113 4.768147 2.429738 23 C 5.048240 5.069984 2.784825 5.167887 6.493158 24 C 4.915216 5.508080 6.981469 5.285534 3.572003 25 C 5.581861 3.462035 4.001979 6.490047 6.151606 26 C 6.145263 6.625478 8.271000 6.570162 4.715964 27 C 5.181855 5.786617 6.988456 5.292975 4.101436 28 C 7.329152 7.760208 9.367136 7.627588 5.958360 29 C 6.539213 7.055088 8.251951 6.554646 5.483143 30 C 7.503372 7.952854 9.363900 7.625696 6.284008 31 C 8.874732 9.279196 10.659623 8.923489 7.692764 32 H 1.090909 2.809884 2.624662 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157851 2.616022 34 H 2.714710 1.085759 2.893523 4.194756 3.000051 35 H 2.150169 4.148590 3.528792 1.086877 2.711540 36 H 2.164087 4.222810 2.687509 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728593 38 H 3.215682 2.421214 2.687098 3.747322 3.731803 39 H 3.705786 3.898964 2.123131 3.542357 4.879642 40 H 5.157654 5.039497 3.415598 5.665184 6.461246 41 H 5.579983 5.722159 3.413909 5.319239 6.970772 42 H 4.941487 2.860346 3.750642 6.231074 5.504996 43 H 4.934606 5.319152 7.125326 5.813649 3.485945 44 H 6.436956 4.441599 4.785251 7.210741 7.007644 45 H 6.334624 6.780212 8.538490 6.894199 4.845175 46 H 4.521983 5.207604 6.144344 4.512460 3.688531 47 H 8.268994 8.651653 10.348437 8.608259 6.854204 48 H 6.997461 7.504700 8.500768 6.866452 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608859 6.740132 0.000000 19 C 1.380129 2.779812 7.963809 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188863 6.810096 4.132185 4.811295 22 C 6.622016 7.215989 1.368383 7.974855 8.487406 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873383 7.707101 1.466546 9.218344 9.076055 25 C 4.522083 4.152403 7.324310 5.120003 4.785250 26 C 9.082697 9.060440 2.503789 10.443890 10.427434 27 C 8.062460 7.476698 2.472042 9.353544 8.844236 28 C 10.269850 10.044234 3.769026 11.621628 11.421968 29 C 9.376141 8.636398 3.748345 10.648636 9.991175 30 C 10.406916 9.859907 4.259135 11.720189 11.229661 31 C 11.747979 11.072217 5.686526 13.045318 12.430076 32 H 2.760760 3.816061 4.307098 3.974607 4.780522 33 H 4.116627 4.454891 3.600512 5.440114 5.705875 34 H 2.947701 4.203564 4.620030 4.235609 5.206024 35 H 4.577508 3.790571 4.033219 5.596511 4.954515 36 H 3.410544 2.925406 5.315524 4.185825 3.783054 37 H 4.577630 4.560715 4.306400 5.530244 5.511778 38 H 3.955560 2.861758 4.878230 5.004395 4.169974 39 H 3.341415 1.079707 6.513496 3.859448 2.144349 40 H 2.146760 3.858597 8.627504 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079579 42 H 3.337445 4.694700 7.037954 4.003417 5.209331 43 H 7.533544 8.247660 2.209210 8.877622 9.507127 44 H 5.391195 4.668303 8.064586 5.860734 5.183908 45 H 9.207924 9.454697 2.733980 10.574562 10.798416 46 H 7.297946 6.518275 2.654316 8.542105 7.872337 47 H 11.200146 11.071676 4.642962 12.561965 12.449129 48 H 9.711875 8.716093 4.613208 10.926822 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779115 0.000000 23 C 4.763962 8.793905 0.000000 24 C 7.855604 2.533940 9.729637 0.000000 25 C 2.084465 7.646391 5.213785 8.082038 0.000000 26 C 8.894204 3.025431 11.029768 1.398348 9.194420 27 C 8.061388 3.762845 9.671657 1.398261 7.945415 28 C 9.963861 4.404580 12.121823 2.416876 10.058875 29 C 9.225651 4.943089 10.895424 2.416971 8.927138 30 C 10.118863 5.206624 12.066173 2.792830 9.941486 31 C 11.367715 6.610791 13.329294 4.220241 11.045840 32 H 4.770650 4.224789 4.818003 5.677294 5.910544 33 H 3.242816 3.771054 6.090845 4.616672 3.878310 34 H 2.644687 4.384670 5.191425 5.897576 4.125513 35 H 6.310054 4.835079 5.723772 4.810855 6.487523 36 H 5.977601 5.788436 4.313058 6.336919 6.423140 37 H 6.866262 4.695712 5.916849 5.335810 7.509461 38 H 3.744253 5.583442 5.056322 5.568237 3.225018 39 H 4.676990 7.180474 3.364923 7.309977 4.235166 40 H 4.579954 8.490252 2.155679 9.945897 5.813372 41 H 5.646044 9.351300 2.135780 9.736805 5.299491 42 H 1.077185 6.804331 4.890042 8.198376 3.140979 43 H 7.494807 1.076210 9.760316 2.939980 8.429545 44 H 3.124942 8.495836 5.741666 8.693370 1.076915 45 H 9.011452 2.729675 11.279776 2.155525 9.531963 46 H 7.459984 4.019057 8.763186 2.137852 7.239132 47 H 10.810612 5.065861 13.112111 3.397103 10.963992 48 H 9.577696 5.880653 11.040693 3.397268 9.060545 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448242 1.427412 32 H 6.801119 6.111394 8.060215 7.485263 8.364348 33 H 5.683084 4.930899 6.780173 6.161360 6.991153 34 H 6.904094 6.389569 8.133016 7.699939 8.489186 35 H 6.154076 4.566827 7.078236 5.745374 6.907972 36 H 7.641033 6.261793 8.679114 7.487916 8.616821 37 H 6.509845 5.479096 7.585253 6.717456 7.680328 38 H 6.877180 5.237945 7.731416 6.311438 7.489410 39 H 8.691689 6.901289 9.567385 7.968605 9.250519 40 H 11.114517 10.187397 12.340984 11.509910 12.527430 41 H 11.112875 9.373155 12.032932 10.440332 11.731622 42 H 9.171268 8.561878 10.321368 9.782413 10.604400 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808531 8.415212 10.570429 9.286828 10.335034 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761018 0.000000 33 H 8.306468 3.327105 0.000000 34 H 9.856736 2.570078 1.773806 0.000000 35 H 8.143545 3.051623 4.220279 4.676703 0.000000 36 H 9.884972 2.508025 4.710714 4.521305 1.771463 37 H 8.978626 2.481899 4.887177 4.824644 1.768657 38 H 8.657725 4.021543 2.529933 3.476781 3.440755 39 H 10.394502 4.259556 4.486745 4.652158 3.443396 40 H 13.879132 4.514132 6.118354 4.702421 6.482691 41 H 12.867562 5.747775 6.554956 6.208615 5.499032 42 H 11.900167 4.686918 3.637230 2.543453 6.701518 43 H 6.622183 5.159573 4.588946 5.145658 5.893031 44 H 11.350392 6.844944 4.764525 5.173377 7.097586 45 H 4.571778 6.839151 5.867966 6.892922 6.635793 46 H 4.588669 5.532921 4.465521 5.913652 3.687739 47 H 2.665194 8.940581 7.656442 8.957700 8.102585 48 H 2.666931 8.006105 6.664102 8.250560 5.947598 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922991 4.784953 0.000000 39 H 3.028831 4.587631 2.402014 0.000000 40 H 5.014935 6.205155 5.974237 4.938198 0.000000 41 H 4.424303 6.190698 4.727872 2.497203 4.284116 42 H 6.213482 6.991136 4.555041 5.339297 4.215639 43 H 6.831304 5.669616 6.558427 8.232404 9.326667 44 H 7.099127 8.263965 3.743659 4.595561 6.582418 45 H 7.974356 6.750597 7.385376 9.197505 11.157818 46 H 5.407360 4.835792 4.356484 5.888422 9.426311 47 H 9.672789 8.510443 8.749149 10.620530 13.244724 48 H 7.710240 7.102908 6.418354 7.943963 11.844303 41 42 43 44 45 41 H 0.000000 42 H 6.129863 0.000000 43 H 10.389993 7.450797 0.000000 44 H 5.499778 4.153195 9.282419 0.000000 45 H 11.556340 9.167824 2.261193 10.223997 0.000000 46 H 8.355394 8.021606 4.768575 7.681540 4.279781 47 H 13.081431 11.122994 4.704105 11.483395 2.451529 48 H 10.377535 10.221906 6.322818 9.308991 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3680554575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3282225247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3326 2921. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000319 -0.000003221 -0.000002049 2 9 0.000000145 -0.000003802 -0.000001373 3 9 0.000000432 -0.000000415 -0.000001637 4 8 -0.000000032 0.000001495 0.000000563 5 7 -0.000000783 -0.000001876 0.000002889 6 7 0.000000354 0.000000262 -0.000001289 7 7 -0.000000932 -0.000000295 0.000003917 8 7 -0.000001226 -0.000002377 0.000005043 9 7 -0.000000246 0.000005646 0.000001868 10 6 -0.000000006 -0.000000389 -0.000000173 11 6 0.000000506 -0.000000724 -0.000002225 12 6 -0.000000396 -0.000001988 0.000001260 13 6 0.000000156 -0.000000361 -0.000000622 14 6 0.000000935 0.000001045 -0.000003460 15 6 0.000000463 -0.000001250 -0.000001733 16 6 0.000000140 -0.000002139 -0.000001188 17 6 0.000000161 0.000001293 -0.000000423 18 6 0.000000121 -0.000000435 -0.000001048 19 6 0.000000342 -0.000002134 -0.000001516 20 6 0.000000237 0.000001330 -0.000000742 21 6 -0.000001101 -0.000003310 0.000003387 22 6 0.000000318 -0.000002764 -0.000001395 23 6 0.000000296 -0.000000395 -0.000001371 24 6 0.000000163 0.000000772 -0.000000383 25 6 -0.000001505 -0.000000787 0.000004954 26 6 0.000000044 0.000000039 -0.000000274 27 6 0.000000052 0.000002705 0.000000113 28 6 0.000000011 0.000001327 0.000000379 29 6 -0.000000082 0.000003954 0.000000642 30 6 -0.000000069 0.000003293 0.000000737 31 6 -0.000000003 0.000004641 0.000001412 32 1 0.000000592 -0.000002001 -0.000002795 33 1 -0.000000530 -0.000001687 0.000001684 34 1 -0.000000244 -0.000003470 0.000000568 35 1 0.000000830 0.000002349 -0.000002799 36 1 0.000001022 0.000001350 -0.000003693 37 1 0.000001278 0.000000764 -0.000004820 38 1 -0.000000430 0.000001471 0.000001885 39 1 0.000000111 0.000002641 0.000000019 40 1 0.000000333 -0.000003494 -0.000001986 41 1 0.000000286 0.000002662 -0.000000601 42 1 -0.000000890 -0.000004657 0.000002706 43 1 0.000000185 -0.000003519 -0.000001328 44 1 -0.000001563 0.000000358 0.000006161 45 1 0.000000116 -0.000001419 -0.000000747 46 1 0.000000145 0.000003196 0.000000049 47 1 -0.000000026 0.000000834 0.000000346 48 1 -0.000000027 0.000005480 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001974 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 0.000000044 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= -1.91D-11 DEPred=-5.33D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.51101357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D5 -2.87138 0.00000 0.00000 -0.00001 -0.00001 -2.87138 D6 -0.79458 -0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 0.00000 0.00000 -0.00001 -0.00001 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01601 0.00000 0.00000 0.00001 0.00001 -1.01600 D11 1.05722 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0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000030 0.000004 NO Predicted change in Energy=-1.202601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591613 2.604999 2 9 0 -3.552942 -0.920456 1.743595 3 9 0 -6.929928 -0.948420 -1.487226 4 8 0 -0.781899 0.294408 -1.226496 5 7 0 -2.161049 1.985833 0.795429 6 7 0 1.557123 -1.052899 0.243439 7 7 0 -1.950195 2.721880 -0.316287 8 7 0 -3.767407 3.465818 0.787346 9 7 0 8.635614 0.817406 -1.739843 10 6 0 -1.499675 -0.194224 -0.122512 11 6 0 -0.867840 -1.558424 0.270547 12 6 0 -1.360716 0.809223 1.041893 13 6 0 -2.968095 -0.399480 -0.485019 14 6 0 -0.773109 -2.485089 -0.938215 15 6 0 0.485778 -1.379694 0.890908 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409844 -0.237388 -1.795166 18 6 0 2.648440 -0.944552 1.073023 19 6 0 -5.262026 -0.945822 0.152883 20 6 0 -4.739063 -0.419186 -2.150575 21 6 0 -3.254281 2.433116 1.428337 22 6 0 2.387831 -1.199250 2.391994 23 6 0 -5.642919 -0.770315 -1.165496 24 6 0 3.942549 -0.573192 0.491532 25 6 0 -2.938428 3.596712 -0.272038 26 6 0 5.117088 -0.566005 1.250334 27 6 0 4.007932 -0.215489 -0.858618 28 6 0 6.324074 -0.208059 0.682068 29 6 0 5.210734 0.143265 -1.437235 30 6 0 6.377868 0.149756 -0.668840 31 6 0 7.623598 0.518324 -1.260296 32 1 0 -1.528123 -1.995597 1.020872 33 1 0 -0.314383 1.100776 1.115761 34 1 0 -1.681938 0.381177 1.986597 35 1 0 -0.089569 -2.061807 -1.669589 36 1 0 -1.750882 -2.614199 -1.399439 37 1 0 -0.400404 -3.461569 -0.634119 38 1 0 -1.004134 1.236118 -1.314564 39 1 0 -2.679878 0.031758 -2.543817 40 1 0 -5.973355 -1.216762 0.917397 41 1 0 -5.075841 -0.292628 -3.168443 42 1 0 -3.625286 1.984714 2.334768 43 1 0 3.061750 -1.176704 3.230774 44 1 0 -3.056507 4.353966 -1.028589 45 1 0 5.093230 -0.849729 2.293128 46 1 0 3.098798 -0.222836 -1.441275 47 1 0 7.227958 -0.206436 1.273762 48 1 0 5.254349 0.419885 -2.480741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425024 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532007 4.239813 6.277807 0.000000 5 N 4.945813 3.359003 6.046698 2.975090 0.000000 6 N 2.557870 5.327361 8.662341 3.073592 4.833570 7 N 5.861025 4.480907 6.296025 2.843593 1.349866 8 N 7.011074 4.494419 5.887334 4.798610 2.184217 9 N 9.332587 12.795132 15.667420 9.445983 11.151716 10 C 3.792992 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128362 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364108 2.397009 1.444192 13 C 4.968297 2.362242 4.123332 2.410544 2.824994 14 C 3.953194 4.167452 6.369394 2.794421 4.992099 15 C 1.745062 4.153220 7.799628 2.982116 4.282708 16 C 5.203661 1.353452 3.579491 3.718561 3.279619 17 C 6.194915 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237579 9.914636 4.311616 5.638742 19 C 6.511293 2.334947 2.339200 4.848958 4.315498 20 C 7.345604 4.101551 2.349470 4.125808 4.594476 21 C 5.787844 3.381573 5.783223 4.211281 1.340071 22 C 1.711849 5.982552 10.096132 5.037030 5.778070 23 C 7.454655 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607275 11.057442 5.101446 6.625321 25 C 6.977950 4.984497 6.169843 4.057933 2.082963 26 C 4.699757 8.691281 12.360059 6.455466 7.725937 27 C 4.959937 8.027161 10.980396 4.830922 6.755592 28 C 6.070184 9.959408 13.450745 7.374954 8.764892 29 C 6.275320 9.383560 12.189747 5.998241 7.919787 30 C 6.752023 10.275514 13.378085 7.182907 8.855979 31 C 8.175698 11.662268 14.629011 8.408547 10.105391 32 H 2.792025 2.403778 6.047035 3.294182 4.037723 33 H 3.250917 3.868826 7.398660 2.520906 2.072707 34 H 3.180723 2.292150 6.432469 3.337899 2.055079 35 H 4.378752 4.994743 6.932777 2.495476 5.172112 36 H 4.823062 3.999356 5.441051 3.070640 5.113314 37 H 3.908743 4.695666 7.048290 3.821493 5.900650 38 H 5.136575 4.527645 6.317994 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903609 40 H 6.927738 2.574646 2.601778 5.816454 4.980479 41 H 8.293882 5.180879 2.587313 4.749075 5.422147 42 H 5.645989 2.965592 5.842223 4.860513 2.124513 43 H 2.444681 6.784653 11.051935 6.066718 6.573446 44 H 7.932849 5.979212 6.582479 4.657577 3.120407 45 H 4.431689 8.663907 12.603854 6.943626 7.931462 46 H 4.881841 7.407814 10.055044 3.920902 6.127565 47 H 6.771004 10.814729 14.443660 8.405946 9.653409 48 H 7.094601 9.859508 12.301054 6.166454 8.256732 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004660 2.252489 0.000000 9 N 7.585280 10.849557 12.931964 0.000000 10 C 3.196132 2.957056 4.400722 10.313255 0.000000 11 C 2.477244 4.453861 5.823880 10.000093 1.553948 12 C 3.552297 2.418759 3.593668 10.376162 1.543390 13 C 4.629818 3.287473 4.147087 11.734627 1.526369 14 C 2.979506 5.374463 6.881618 10.003657 2.537978 15 C 1.293751 4.920792 6.448200 8.841263 2.524754 16 C 5.497831 4.074239 4.237537 12.850927 2.558710 17 C 5.430629 3.615927 4.528902 12.091679 2.539366 18 C 1.375108 6.043207 7.790768 6.845653 4.381684 19 C 6.820591 4.963908 4.700956 14.136329 3.846561 20 C 6.765712 4.583523 4.966764 13.438000 3.828483 21 C 6.058539 2.197211 1.319333 12.410378 3.519473 22 C 2.308199 6.444263 7.888264 7.757176 4.737670 23 C 7.342041 5.152940 5.027520 14.378013 4.311169 24 C 2.445797 6.799596 8.708876 5.379374 5.489851 25 C 6.488034 1.320565 1.351530 11.993225 4.057532 26 C 3.731522 7.950534 9.767507 4.820271 6.767901 27 C 2.814649 6.664949 8.758830 4.822745 5.556621 28 C 4.861067 8.834297 10.739946 3.501492 7.865023 29 C 4.195753 7.693158 9.828282 3.503690 6.846311 30 C 5.051555 8.723345 10.772341 2.586546 7.903953 31 C 6.444539 9.869364 11.943013 1.159134 9.221518 32 H 3.318407 4.921456 5.907281 10.901196 2.133795 33 H 2.983588 2.711941 4.198172 9.398788 2.148315 34 H 3.947999 3.294560 3.911826 10.978549 2.193775 35 H 2.718302 5.308203 7.079382 9.188232 2.805301 36 H 4.009938 5.448549 6.768678 10.943998 2.747713 37 H 3.225478 6.382626 7.832366 10.058919 3.485065 38 H 3.771871 2.024618 4.126168 9.658205 1.926765 39 H 5.186276 3.568064 4.906336 11.371191 2.703085 40 H 7.562353 5.763740 5.177806 14.987353 4.705402 41 H 7.497678 5.195355 5.611255 13.830296 4.698547 42 H 6.360670 3.221403 2.146713 12.972846 3.912061 43 H 3.347149 7.273253 8.611663 7.729907 5.745989 44 H 7.220653 2.096426 2.142850 12.235965 4.891904 45 H 4.092256 8.317168 9.970065 5.620737 7.052049 46 H 2.429820 5.952250 8.106644 5.641594 4.783921 47 H 5.825498 9.764312 11.602590 3.480168 8.838625 48 H 4.822834 7.866988 10.067282 3.484237 7.180195 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867699 3.844898 2.480401 0.000000 16 C 3.169651 3.064035 1.389536 3.858312 4.479688 17 C 3.531868 3.652838 1.392085 3.569159 4.867826 18 C 3.658556 4.376075 5.854065 4.257386 2.213509 19 C 4.438243 4.369295 2.442852 4.869314 5.811212 20 C 4.705960 4.807709 2.431212 4.633202 6.121451 21 C 4.792492 2.524273 3.430224 5.995459 5.367904 22 C 3.902427 4.461877 6.132111 4.768146 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493156 24 C 4.915216 5.508047 6.981463 5.285542 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151605 26 C 6.145262 6.625455 8.270996 6.570164 4.715963 27 C 5.181856 5.786567 6.988446 5.292993 4.101437 28 C 7.329152 7.760177 9.367132 7.627595 5.958359 29 C 6.539214 7.055036 8.251941 6.554666 5.483143 30 C 7.503373 7.952810 9.363892 7.625710 6.284008 31 C 8.874733 9.279149 10.659615 8.923504 7.692765 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157845 2.616017 34 H 2.714708 1.085759 2.893530 4.194757 3.000033 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687093 3.747318 3.731811 39 H 3.705780 3.898969 2.123131 3.542350 4.879643 40 H 5.157658 5.039499 3.415598 5.665202 6.461242 41 H 5.579979 5.722164 3.413909 5.319239 6.970771 42 H 4.941493 2.860346 3.750664 6.231089 5.504982 43 H 4.934606 5.319146 7.125324 5.813647 3.485945 44 H 6.436954 4.441599 4.785240 7.210738 7.007646 45 H 6.334622 6.780201 8.538489 6.894195 4.845173 46 H 4.521984 5.207546 6.144332 4.512485 3.688532 47 H 8.268993 8.651627 10.348434 8.608262 6.854203 48 H 6.997463 7.504640 8.500756 6.866477 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401713 4.188886 6.810067 4.132196 4.811322 22 C 6.622008 7.215991 1.368383 7.974845 8.487405 23 C 2.358233 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707102 1.466546 9.218337 9.076058 25 C 4.522068 4.152406 7.324300 5.119988 4.785250 26 C 9.082689 9.060443 2.503789 10.443882 10.427438 27 C 8.062448 7.476697 2.472041 9.353536 8.844239 28 C 10.269840 10.044238 3.769026 11.621620 11.421972 29 C 9.376128 8.636398 3.748345 10.648628 9.991179 30 C 10.406905 9.859908 4.259135 11.720181 11.229665 31 C 11.747966 11.072219 5.686526 13.045310 12.430081 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116629 4.454891 3.600488 5.440116 5.705876 34 H 2.947709 4.203572 4.619995 4.235618 5.206033 35 H 4.577523 3.790580 4.033221 5.596529 4.954528 36 H 3.410565 2.925403 5.315527 4.185847 3.783056 37 H 4.577642 4.560713 4.306409 5.530256 5.511778 38 H 3.955554 2.861754 4.878236 5.004388 4.169968 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337466 4.694732 7.037914 4.003446 5.209370 43 H 7.533535 8.247662 2.209210 8.877611 9.507126 44 H 5.391176 4.668299 8.064582 5.860711 5.183900 45 H 9.207917 9.454701 2.733980 10.574555 10.798419 46 H 7.297933 6.518271 2.654316 8.542097 7.872339 47 H 11.200137 11.071680 4.642962 12.561957 12.449134 48 H 9.711861 8.716092 4.613208 10.926814 10.034008 21 22 23 24 25 21 C 0.000000 22 C 6.779097 0.000000 23 C 4.763983 8.793900 0.000000 24 C 7.855562 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213776 8.082016 0.000000 26 C 8.894169 3.025431 11.029766 1.398348 9.194410 27 C 8.061328 3.762844 9.671656 1.398261 7.945368 28 C 9.963815 4.404579 12.121822 2.416876 10.058855 29 C 9.225584 4.943088 10.895423 2.416971 8.927083 30 C 10.118803 5.206623 12.066173 2.792830 9.941445 31 C 11.367649 6.610790 13.329294 4.220242 11.045792 32 H 4.770655 4.224788 4.817995 5.677295 5.910541 33 H 3.242813 3.771054 6.090846 4.616633 3.878311 34 H 2.644687 4.384646 5.191435 5.897533 4.125514 35 H 6.310062 4.835077 5.723789 4.810861 6.487525 36 H 5.977618 5.788436 4.313072 6.336926 6.423139 37 H 6.866269 4.695710 5.916856 5.335826 7.509460 38 H 3.744258 5.583459 5.056315 5.568236 3.225021 39 H 4.677015 7.180480 3.364922 7.309983 4.235177 40 H 4.579960 8.490240 2.155678 9.945888 5.813353 41 H 5.646074 9.351301 2.135780 9.736811 5.299496 42 H 1.077184 6.804299 4.890080 8.198324 3.140979 43 H 7.494787 1.076210 9.760309 2.939979 8.429551 44 H 3.124942 8.495847 5.741648 8.693356 1.076915 45 H 9.011430 2.729675 11.279774 2.155525 9.531970 46 H 7.459917 4.019056 8.763185 2.137852 7.239071 47 H 10.810572 5.065861 13.112110 3.397103 10.963979 48 H 9.577618 5.880652 11.040693 3.397269 9.060474 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111397 8.060216 7.485266 8.364350 33 H 5.683058 4.930835 6.780137 6.161293 6.991099 34 H 6.904057 6.389514 8.132972 7.699880 8.489133 35 H 6.154076 4.566845 7.078241 5.745393 6.907984 36 H 7.641035 6.261807 8.679119 7.487932 8.616832 37 H 6.509852 5.479129 7.585267 6.717491 7.680354 38 H 6.877188 5.237924 7.731418 6.311415 7.489399 39 H 8.691697 6.901292 9.567393 7.968608 9.250526 40 H 11.114507 10.187388 12.340974 11.509900 12.527419 41 H 11.112882 9.373162 12.032941 10.440340 11.731631 42 H 9.171220 8.561812 10.321310 9.782340 10.604330 43 H 2.918820 4.306080 4.251698 5.305729 5.288017 44 H 9.808530 8.415171 10.570417 9.286779 10.335000 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306410 3.327114 0.000000 34 H 9.856680 2.570085 1.773805 0.000000 35 H 8.143558 3.051623 4.220266 4.676699 0.000000 36 H 9.884986 2.508026 4.710710 4.521313 1.771463 37 H 8.978655 2.481899 4.887173 4.824643 1.768657 38 H 8.657710 4.021542 2.529931 3.476781 3.440753 39 H 10.394508 4.259544 4.486744 4.652164 3.443399 40 H 13.879121 4.514131 6.118357 4.702431 6.482711 41 H 12.867573 5.747762 6.554957 6.208625 5.499043 42 H 11.900092 4.686927 3.637225 2.543453 6.701530 43 H 6.622182 5.159573 4.588951 5.145635 5.893028 44 H 11.350352 6.844939 4.764528 5.173377 7.097587 45 H 4.571778 6.839149 5.867959 6.892895 6.635787 46 H 4.588670 5.532924 4.465443 5.913593 3.687767 47 H 2.665194 8.940582 7.656414 8.957660 8.102587 48 H 2.666931 8.006108 6.664024 8.250496 5.947623 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784950 0.000000 39 H 3.028816 4.587623 2.402012 0.000000 40 H 5.014961 6.205171 5.974230 4.938198 0.000000 41 H 4.424299 6.190694 4.727867 2.497203 4.284115 42 H 6.213509 6.991148 4.555047 5.339328 4.215663 43 H 6.831303 5.669614 6.558447 8.232411 9.326653 44 H 7.099120 8.263962 3.743660 4.595568 6.582391 45 H 7.974351 6.750592 7.385394 9.197514 11.157807 46 H 5.407380 4.835835 4.356449 5.888422 9.426303 47 H 9.672791 8.510452 8.749156 10.620540 13.244713 48 H 7.710262 7.102951 6.418319 7.943965 11.844294 41 42 43 44 45 41 H 0.000000 42 H 6.129905 0.000000 43 H 10.389994 7.450762 0.000000 44 H 5.499775 4.153195 9.282433 0.000000 45 H 11.556346 9.167787 2.261195 10.224014 0.000000 46 H 8.355399 8.021538 4.768573 7.681484 4.279781 47 H 13.081441 11.122939 4.704105 11.483392 2.451529 48 H 10.377545 10.221826 6.322815 9.308924 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689787320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291457976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3172 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3488 2969. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000542 -0.000003771 -0.000002173 2 9 0.000000219 -0.000003747 -0.000001606 3 9 0.000000289 -0.000000429 -0.000001722 4 8 -0.000000017 0.000001419 0.000000428 5 7 -0.000001069 -0.000001975 0.000002975 6 7 0.000000248 0.000000153 -0.000001357 7 7 -0.000001038 -0.000000435 0.000004109 8 7 -0.000001594 -0.000002658 0.000004694 9 7 -0.000000297 0.000005618 0.000001985 10 6 -0.000000036 -0.000000392 -0.000000151 11 6 0.000000482 -0.000000731 -0.000002071 12 6 -0.000000511 -0.000001859 0.000001227 13 6 -0.000000030 -0.000000517 -0.000000511 14 6 0.000000923 0.000001098 -0.000003384 15 6 0.000000242 -0.000000866 -0.000001737 16 6 0.000000338 -0.000002026 -0.000001218 17 6 0.000000356 0.000001338 -0.000000223 18 6 0.000000394 -0.000000776 -0.000000871 19 6 0.000000386 -0.000002148 -0.000001546 20 6 0.000000242 0.000001346 -0.000000882 21 6 -0.000000590 -0.000003320 0.000003295 22 6 0.000000069 -0.000002263 -0.000001274 23 6 0.000000330 -0.000000456 -0.000001034 24 6 0.000000108 0.000000709 -0.000000472 25 6 -0.000001244 -0.000000404 0.000005197 26 6 0.000000250 0.000000159 -0.000000288 27 6 0.000000140 0.000002693 0.000000015 28 6 -0.000000008 0.000001379 0.000000071 29 6 0.000000185 0.000003983 0.000000808 30 6 -0.000000068 0.000003272 0.000000911 31 6 -0.000000194 0.000004578 0.000001289 32 1 0.000000674 -0.000002024 -0.000002815 33 1 -0.000000497 -0.000001767 0.000001730 34 1 -0.000000354 -0.000003385 0.000000524 35 1 0.000000829 0.000002355 -0.000002814 36 1 0.000001011 0.000001367 -0.000003697 37 1 0.000001265 0.000000746 -0.000004822 38 1 -0.000000388 0.000001577 0.000001777 39 1 0.000000125 0.000002677 -0.000000017 40 1 0.000000372 -0.000003504 -0.000002003 41 1 0.000000238 0.000002681 -0.000000670 42 1 -0.000000953 -0.000004643 0.000002730 43 1 0.000000168 -0.000003464 -0.000001349 44 1 -0.000001581 0.000000370 0.000006161 45 1 0.000000108 -0.000001414 -0.000000678 46 1 0.000000081 0.000003183 0.000000023 47 1 -0.000000093 0.000000823 0.000000330 48 1 -0.000000048 0.000005450 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000081 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= 2.73D-12 DEPred=-1.20D-11 R=-2.27D-01 Trust test=-2.27D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.04403808D-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= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.590041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735235 -1.591576 2.605008 2 9 0 -3.552952 -0.920495 1.743581 3 9 0 -6.929909 -0.948444 -1.487269 4 8 0 -0.781894 0.294444 -1.226465 5 7 0 -2.161087 1.985835 0.795459 6 7 0 1.557132 -1.052885 0.243442 7 7 0 -1.950207 2.721907 -0.316236 8 7 0 -3.767466 3.465796 0.787352 9 7 0 8.635637 0.817322 -1.739881 10 6 0 -1.499678 -0.194206 -0.122494 11 6 0 -0.867833 -1.558404 0.270557 12 6 0 -1.360747 0.809229 1.041924 13 6 0 -2.968093 -0.399474 -0.485019 14 6 0 -0.773099 -2.485061 -0.938210 15 6 0 0.485786 -1.379668 0.890915 16 6 0 -3.928625 -0.755519 0.453820 17 6 0 -3.409831 -0.237363 -1.795167 18 6 0 2.648450 -0.944533 1.073024 19 6 0 -5.262022 -0.945855 0.152854 20 6 0 -4.739046 -0.419170 -2.150590 21 6 0 -3.254345 2.433091 1.428340 22 6 0 2.387840 -1.199212 2.391998 23 6 0 -5.642906 -0.770329 -1.165525 24 6 0 3.942560 -0.573191 0.491525 25 6 0 -2.938453 3.596724 -0.272002 26 6 0 5.117097 -0.565969 1.250333 27 6 0 4.007950 -0.215541 -0.858639 28 6 0 6.324085 -0.208045 0.682058 29 6 0 5.210754 0.143192 -1.437265 30 6 0 6.377885 0.149715 -0.668865 31 6 0 7.623617 0.518259 -1.260330 32 1 0 -1.528111 -1.995586 1.020882 33 1 0 -0.314418 1.100790 1.115815 34 1 0 -1.681984 0.381171 1.986617 35 1 0 -0.089565 -2.061769 -1.669584 36 1 0 -1.750872 -2.614177 -1.399430 37 1 0 -0.400382 -3.461539 -0.634121 38 1 0 -1.004130 1.236155 -1.314522 39 1 0 -2.679863 0.031806 -2.543806 40 1 0 -5.973354 -1.216819 0.917358 41 1 0 -5.075817 -0.292598 -3.168458 42 1 0 -3.625373 1.984666 2.334750 43 1 0 3.061761 -1.176660 3.230778 44 1 0 -3.056518 4.353991 -1.028542 45 1 0 5.093234 -0.849648 2.293139 46 1 0 3.098819 -0.222912 -1.441301 47 1 0 7.227965 -0.206396 1.273757 48 1 0 5.254374 0.419769 -2.480782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425037 0.000000 3 F 8.712910 4.673652 0.000000 4 O 4.531990 4.239813 6.277808 0.000000 5 N 4.945809 3.359015 6.046695 2.975088 0.000000 6 N 2.557870 5.327373 8.662340 3.073591 4.833601 7 N 5.861007 4.480930 6.296049 2.843597 1.349866 8 N 7.011077 4.494434 5.887314 4.798600 2.184217 9 N 9.332588 12.795164 15.667417 9.445998 11.151798 10 C 3.792986 2.868042 5.649681 1.404544 2.456151 11 C 2.832064 3.128353 6.341197 2.383591 3.809155 12 C 3.549682 2.879241 6.364103 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824993 14 C 3.953199 4.167428 6.369378 2.794426 4.992097 15 C 1.745063 4.153226 7.799631 2.982107 4.282716 16 C 5.203671 1.353452 3.579491 3.718561 3.279624 17 C 6.194918 3.606923 3.604357 2.740856 3.635013 18 C 2.534962 6.237597 9.914640 4.311609 5.638772 19 C 6.511306 2.334947 2.339200 4.848959 4.315501 20 C 7.345611 4.101550 2.349470 4.125809 4.594467 21 C 5.787853 3.381580 5.783194 4.211271 1.340070 22 C 1.711849 5.982570 10.096141 5.037013 5.778079 23 C 7.454667 3.585158 1.338515 4.976634 4.854376 24 C 3.973771 7.607297 11.057443 5.101446 6.625368 25 C 6.977939 4.984522 6.169859 4.057930 2.082963 26 C 4.699758 8.691302 12.360061 6.455457 7.725967 27 C 4.959939 8.027188 10.980396 4.830941 6.755673 28 C 6.070184 9.959432 13.450745 7.374950 8.764936 29 C 6.275321 9.383590 12.189745 5.998262 7.919875 30 C 6.752024 10.275542 13.378084 7.182917 8.856049 31 C 8.175699 11.662298 14.629008 8.408559 10.105468 32 H 2.792027 2.403767 6.047045 3.294183 4.037720 33 H 3.250893 3.868822 7.398658 2.520913 2.072708 34 H 3.180737 2.292143 6.432455 3.337900 2.055078 35 H 4.378757 4.994723 6.932751 2.495479 5.172112 36 H 4.823066 3.999321 5.441030 3.070654 5.113309 37 H 3.908753 4.695644 7.048278 3.821496 5.900650 38 H 5.136553 4.527652 6.318004 0.971577 2.520435 39 H 6.388157 4.477818 4.487768 2.325221 3.903595 40 H 6.927754 2.574645 2.601779 5.816454 4.980485 41 H 8.293889 5.180879 2.587313 4.749077 5.422136 42 H 5.646012 2.965583 5.842168 4.860501 2.124512 43 H 2.444681 6.784674 11.051946 6.066699 6.573453 44 H 7.932834 5.979241 6.582508 4.657575 3.120407 45 H 4.431690 8.663923 12.603857 6.943608 7.931468 46 H 4.881842 7.407844 10.055043 3.920937 6.127664 47 H 6.771004 10.814751 14.443660 8.405938 9.653442 48 H 7.094602 9.859541 12.301050 6.166486 8.256838 6 7 8 9 10 6 N 0.000000 7 N 5.183022 0.000000 8 N 7.004688 2.252489 0.000000 9 N 7.585280 10.849622 12.932063 0.000000 10 C 3.196142 2.957064 4.400715 10.313279 0.000000 11 C 2.477244 4.453866 5.823876 10.000093 1.553948 12 C 3.552332 2.418759 3.593667 10.376232 1.543390 13 C 4.629823 3.287491 4.147076 11.734641 1.526369 14 C 2.979497 5.374472 6.881606 10.003635 2.537977 15 C 1.293751 4.920792 6.448208 8.841263 2.524754 16 C 5.497837 4.074263 4.237537 12.850946 2.558709 17 C 5.430628 3.615939 4.528873 12.091680 2.539367 18 C 1.375108 6.043217 7.790801 6.845653 4.381691 19 C 6.820595 4.963934 4.700952 14.136342 3.846560 20 C 6.765710 4.583540 4.966732 13.437995 3.828483 21 C 6.058574 2.197211 1.319333 12.410479 3.519464 22 C 2.308199 6.444250 7.888281 7.757177 4.737669 23 C 7.342041 5.152963 5.027500 14.378014 4.311168 24 C 2.445797 6.799622 8.708928 5.379374 5.489864 25 C 6.488053 1.320565 1.351530 11.993302 4.057534 26 C 3.731523 7.950537 9.767544 4.820270 6.767907 27 C 2.814647 6.665016 8.758916 4.822746 5.556648 28 C 4.861068 8.834315 10.739999 3.501491 7.865034 29 C 4.195752 7.693233 9.828379 3.503691 6.846339 30 C 5.051555 8.723395 10.772423 2.586546 7.903973 31 C 6.444538 9.869422 11.943104 1.159134 9.221540 32 H 3.318406 4.921461 5.907278 10.901193 2.133796 33 H 2.983631 2.711935 4.198175 9.398874 2.148317 34 H 3.948044 3.294560 3.911826 10.978630 2.193774 35 H 2.718295 5.308210 7.079368 9.188213 2.805298 36 H 4.009931 5.448563 6.768658 10.943978 2.747713 37 H 3.225460 6.382633 7.832356 10.058876 3.485065 38 H 3.771872 2.024622 4.126160 9.658232 1.926767 39 H 5.186273 3.568068 4.906300 11.371185 2.703086 40 H 7.562357 5.763768 5.177810 14.987369 4.705401 41 H 7.497674 5.195368 5.611216 13.830283 4.698548 42 H 6.360711 3.221403 2.146713 12.972959 3.912047 43 H 3.347149 7.273235 8.611681 7.729910 5.745987 44 H 7.220666 2.096426 2.142850 12.236033 4.891909 45 H 4.092259 8.317145 9.970078 5.620735 7.052047 46 H 2.429817 5.952343 8.106745 5.641594 4.783958 47 H 5.825499 9.764317 11.602632 3.480165 8.838632 48 H 4.822831 7.867088 10.067401 3.484239 7.180230 11 12 13 14 15 11 C 0.000000 12 C 2.538437 0.000000 13 C 2.514976 2.525090 0.000000 14 C 1.526036 3.888266 3.061545 0.000000 15 C 1.499691 2.867710 3.844899 2.480400 0.000000 16 C 3.169647 3.064033 1.389536 3.858291 4.479691 17 C 3.531872 3.652833 1.392085 3.569157 4.867826 18 C 3.658556 4.376107 5.854070 4.257380 2.213509 19 C 4.438240 4.369292 2.442852 4.869292 5.811215 20 C 4.705964 4.807703 2.431211 4.633196 6.121452 21 C 4.792487 2.524273 3.430205 5.995445 5.367917 22 C 3.902427 4.461888 6.132114 4.768148 2.429738 23 C 5.048239 5.069982 2.784825 5.167882 6.493158 24 C 4.915216 5.508094 6.981471 5.285530 3.572004 25 C 5.581862 3.462035 4.001982 6.490047 6.151607 26 C 6.145264 6.625486 8.271001 6.570162 4.715965 27 C 5.181855 5.786640 6.988461 5.292965 4.101436 28 C 7.329153 7.760219 9.367138 7.627587 5.958360 29 C 6.539212 7.055113 8.251957 6.554637 5.483142 30 C 7.503373 7.952873 9.363904 7.625690 6.284008 31 C 8.874732 9.279216 10.659628 8.923482 7.692764 32 H 1.090909 2.809883 2.624663 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157853 2.616024 34 H 2.714711 1.085759 2.893521 4.194755 3.000057 35 H 2.150169 4.148592 3.528787 1.086877 2.711540 36 H 2.164087 4.222810 2.687505 1.088777 3.431083 37 H 2.158443 4.687312 3.998951 1.088529 2.728592 38 H 3.215682 2.421215 2.687100 3.747324 3.731800 39 H 3.705788 3.898964 2.123131 3.542359 4.879641 40 H 5.157652 5.039496 3.415597 5.665176 6.461246 41 H 5.579985 5.722158 3.413909 5.319238 6.970772 42 H 4.941484 2.860346 3.750632 6.231067 5.505000 43 H 4.934606 5.319155 7.125328 5.813649 3.485945 44 H 6.436957 4.441599 4.785255 7.210742 7.007644 45 H 6.334626 6.780213 8.538490 6.894204 4.845176 46 H 4.521982 5.207634 6.144352 4.512445 3.688531 47 H 8.268995 8.651660 10.348438 8.608259 6.854204 48 H 6.997460 7.504729 8.500775 6.866439 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608862 6.740132 0.000000 19 C 1.380129 2.779812 7.963811 0.000000 20 C 2.748247 1.387872 8.077301 2.420073 0.000000 21 C 3.401702 4.188854 6.810109 4.132180 4.811286 22 C 6.622019 7.215989 1.368383 7.974857 8.487407 23 C 2.358232 2.380572 8.589996 1.383476 1.382255 24 C 7.873387 7.707101 1.466546 9.218347 9.076055 25 C 4.522088 4.152404 7.324315 5.120010 4.785252 26 C 9.082700 9.060439 2.503790 10.443892 10.427433 27 C 8.062465 7.476700 2.472042 9.353548 8.844237 28 C 10.269853 10.044233 3.769026 11.621630 11.421967 29 C 9.376147 8.636400 3.748345 10.648640 9.991176 30 C 10.406921 9.859907 4.259135 11.720193 11.229660 31 C 11.747984 11.072218 5.686527 13.045322 12.430075 32 H 2.760759 3.816065 4.307098 3.974607 4.780525 33 H 4.116626 4.454891 3.600523 5.440114 5.705875 34 H 2.947698 4.203561 4.620044 4.235606 5.206021 35 H 4.577501 3.790566 4.033218 5.596504 4.954509 36 H 3.410536 2.925406 5.315522 4.185816 3.783051 37 H 4.577625 4.560715 4.306396 5.530238 5.511777 38 H 3.955562 2.861760 4.878229 5.004398 4.169976 39 H 3.341415 1.079707 6.513495 3.859449 2.144349 40 H 2.146760 3.858597 8.627507 1.078833 3.401773 41 H 3.827695 2.159743 8.836260 3.390064 1.079580 42 H 3.337435 4.694687 7.037970 4.003404 5.209316 43 H 7.533548 8.247660 2.209210 8.877626 9.507128 44 H 5.391203 4.668306 8.064589 5.860744 5.183914 45 H 9.207925 9.454695 2.733981 10.574564 10.798415 46 H 7.297953 6.518279 2.654316 8.542109 7.872339 47 H 11.200149 11.071674 4.642962 12.561966 12.449127 48 H 9.711882 8.716097 4.613208 10.926827 10.034006 21 22 23 24 25 21 C 0.000000 22 C 6.779123 0.000000 23 C 4.763955 8.793907 0.000000 24 C 7.855622 2.533940 9.729638 0.000000 25 C 2.084465 7.646391 5.213790 8.082049 0.000000 26 C 8.894216 3.025431 11.029768 1.398348 9.194422 27 C 8.061417 3.762846 9.671659 1.398261 7.945440 28 C 9.963877 4.404580 12.121823 2.416877 10.058882 29 C 9.225683 4.943090 10.895426 2.416971 8.927166 30 C 10.118889 5.206625 12.066174 2.792830 9.941505 31 C 11.367743 6.610792 13.329295 4.220242 11.045862 32 H 4.770648 4.224789 4.818005 5.677294 5.910545 33 H 3.242817 3.771055 6.090844 4.616689 3.878309 34 H 2.644687 4.384680 5.191421 5.897594 4.125513 35 H 6.310050 4.835080 5.723765 4.810852 6.487522 36 H 5.977594 5.788436 4.313052 6.336917 6.423141 37 H 6.866259 4.695712 5.916845 5.335802 7.509461 38 H 3.744251 5.583437 5.056325 5.568239 3.225018 39 H 4.676981 7.180472 3.364923 7.309976 4.235163 40 H 4.579951 8.490255 2.155679 9.945901 5.813380 41 H 5.646034 9.351300 2.135780 9.736804 5.299492 42 H 1.077184 6.804344 4.890027 8.198398 3.140979 43 H 7.494816 1.076210 9.760318 2.939981 8.429545 44 H 3.124942 8.495834 5.741675 8.693378 1.076915 45 H 9.011455 2.729674 11.279776 2.155526 9.531955 46 H 7.460018 4.019059 8.763188 2.137852 7.239166 47 H 10.810625 5.065862 13.112110 3.397103 10.963993 48 H 9.577734 5.880655 11.040695 3.397268 9.060583 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801120 6.111393 8.060216 7.485262 8.364348 33 H 5.683092 4.930929 6.780186 6.161391 6.991176 34 H 6.904107 6.389593 8.133031 7.699964 8.489207 35 H 6.154077 4.566817 7.078236 5.745364 6.907967 36 H 7.641034 6.261784 8.679112 7.487907 8.616816 37 H 6.509844 5.479079 7.585249 6.717438 7.680317 38 H 6.877176 5.237957 7.731415 6.311452 7.489417 39 H 8.691686 6.901290 9.567382 7.968606 9.250519 40 H 11.114520 10.187401 12.340988 11.509915 12.527434 41 H 11.112873 9.373155 12.032929 10.440330 11.731619 42 H 9.171285 8.561908 10.321390 9.782447 10.604429 43 H 2.918820 4.306083 4.251699 5.305733 5.288020 44 H 9.808530 8.415236 10.570432 9.286855 10.335050 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761018 0.000000 33 H 8.306492 3.327102 0.000000 34 H 9.856758 2.570076 1.773806 0.000000 35 H 8.143539 3.051623 4.220283 4.676704 0.000000 36 H 9.884966 2.508025 4.710716 4.521302 1.771462 37 H 8.978614 2.481900 4.887179 4.824644 1.768657 38 H 8.657733 4.021544 2.529934 3.476781 3.440755 39 H 10.394501 4.259560 4.486745 4.652156 3.443394 40 H 13.879137 4.514131 6.118353 4.702418 6.482683 41 H 12.867559 5.747779 6.554956 6.208613 5.499027 42 H 11.900199 4.686914 3.637233 2.543453 6.701512 43 H 6.622185 5.159573 4.588947 5.145667 5.893032 44 H 11.350412 6.844946 4.764524 5.173377 7.097585 45 H 4.571778 6.839153 5.867964 6.892928 6.635798 46 H 4.588669 5.532919 4.465559 5.913680 3.687723 47 H 2.665194 8.940582 7.656450 8.957712 8.102587 48 H 2.666931 8.006103 6.664138 8.250588 5.947584 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922995 4.784954 0.000000 39 H 3.028836 4.587634 2.402015 0.000000 40 H 5.014924 6.205148 5.974240 4.938198 0.000000 41 H 4.424303 6.190698 4.727875 2.497204 4.284116 42 H 6.213470 6.991131 4.555038 5.339285 4.215628 43 H 6.831304 5.669617 6.558422 8.232402 9.326672 44 H 7.099130 8.263966 3.743659 4.595561 6.582429 45 H 7.974360 6.750603 7.385367 9.197501 11.157820 46 H 5.407347 4.835768 4.356505 5.888426 9.426316 47 H 9.672789 8.510443 8.749145 10.620526 13.244727 48 H 7.710228 7.102885 6.418373 7.943966 11.844308 41 42 43 44 45 41 H 0.000000 42 H 6.129847 0.000000 43 H 10.389993 7.450812 0.000000 44 H 5.499782 4.153195 9.282415 0.000000 45 H 11.556338 9.167834 2.261191 10.223985 0.000000 46 H 8.355394 8.021641 4.768577 7.681574 4.279782 47 H 13.081428 11.123013 4.704105 11.483392 2.451528 48 H 10.377534 10.221945 6.322820 9.309029 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624333 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3676095715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3277766416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2507 2058. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000185 -0.000002946 -0.000002067 2 9 0.000000117 -0.000003857 -0.000001167 3 9 0.000000514 -0.000000407 -0.000001584 4 8 -0.000000123 0.000001584 0.000000639 5 7 -0.000000557 -0.000001765 0.000002634 6 7 0.000000376 0.000000331 -0.000001231 7 7 -0.000000966 -0.000000145 0.000003772 8 7 -0.000001147 -0.000002225 0.000005117 9 7 -0.000000124 0.000005690 0.000001758 10 6 0.000000050 -0.000000366 -0.000000245 11 6 0.000000583 -0.000000660 -0.000002206 12 6 -0.000000282 -0.000002099 0.000001224 13 6 0.000000308 -0.000000239 -0.000000797 14 6 0.000000938 0.000000993 -0.000003528 15 6 0.000000522 -0.000001514 -0.000001675 16 6 0.000000128 -0.000002158 -0.000001124 17 6 -0.000000009 0.000001274 -0.000000549 18 6 0.000000132 -0.000000266 -0.000001065 19 6 0.000000212 -0.000002156 -0.000001490 20 6 0.000000288 0.000001333 -0.000000641 21 6 -0.000001426 -0.000003302 0.000003577 22 6 0.000000395 -0.000002973 -0.000001544 23 6 0.000000304 -0.000000341 -0.000001699 24 6 0.000000183 0.000000793 -0.000000333 25 6 -0.000001437 -0.000001056 0.000004889 26 6 -0.000000048 -0.000000001 -0.000000333 27 6 0.000000064 0.000002724 0.000000169 28 6 -0.000000003 0.000001313 0.000000435 29 6 -0.000000131 0.000003940 0.000000617 30 6 -0.000000033 0.000003312 0.000000631 31 6 -0.000000185 0.000004589 0.000001610 32 1 0.000000582 -0.000002006 -0.000002798 33 1 -0.000000576 -0.000001656 0.000001664 34 1 -0.000000221 -0.000003544 0.000000658 35 1 0.000000823 0.000002341 -0.000002777 36 1 0.000001023 0.000001337 -0.000003694 37 1 0.000001283 0.000000770 -0.000004816 38 1 -0.000000432 0.000001381 0.000001957 39 1 0.000000082 0.000002617 0.000000070 40 1 0.000000286 -0.000003503 -0.000001944 41 1 0.000000324 0.000002644 -0.000000499 42 1 -0.000000903 -0.000004681 0.000002776 43 1 0.000000207 -0.000003537 -0.000001309 44 1 -0.000001556 0.000000335 0.000006189 45 1 0.000000117 -0.000001420 -0.000000783 46 1 0.000000177 0.000003207 0.000000064 47 1 -0.000000017 0.000000828 0.000000339 48 1 -0.000000024 0.000005489 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 RMS 0.000001978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000100 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= 4.27D-11 DEPred=-2.59D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.89791194D-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= 2.07328843D-03 Quartic linear search produced a step of -0.81774. Iteration 1 RMS(Cart)= 0.00004463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 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0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 0.00000 1.55874 A2 1.86665 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0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00001 0.01255 D103 0.00373 0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00000 0.00001 -3.12928 D105 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00282 D108 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 -0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 -0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.878075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591610 2.605003 2 9 0 -3.552941 -0.920454 1.743595 3 9 0 -6.929924 -0.948427 -1.487229 4 8 0 -0.781897 0.294411 -1.226494 5 7 0 -2.161056 1.985835 0.795429 6 7 0 1.557124 -1.052896 0.243442 7 7 0 -1.950199 2.721883 -0.316286 8 7 0 -3.767417 3.465814 0.787340 9 7 0 8.635616 0.817395 -1.739849 10 6 0 -1.499674 -0.194221 -0.122510 11 6 0 -0.867838 -1.558421 0.270550 12 6 0 -1.360720 0.809226 1.041895 13 6 0 -2.968094 -0.399479 -0.485020 14 6 0 -0.773107 -2.485087 -0.938211 15 6 0 0.485779 -1.379689 0.890912 16 6 0 -3.928623 -0.755497 0.453834 17 6 0 -3.409841 -0.237390 -1.795167 18 6 0 2.648442 -0.944548 1.073026 19 6 0 -5.262024 -0.945824 0.152881 20 6 0 -4.739060 -0.419190 -2.150577 21 6 0 -3.254290 2.433114 1.428333 22 6 0 2.387832 -1.199242 2.391998 23 6 0 -5.642916 -0.770320 -1.165498 24 6 0 3.942550 -0.573191 0.491533 25 6 0 -2.938433 3.596713 -0.272039 26 6 0 5.117093 -0.566020 1.250330 27 6 0 4.007930 -0.215475 -0.858614 28 6 0 6.324079 -0.208077 0.682062 29 6 0 5.210731 0.143277 -1.437233 30 6 0 6.377869 0.149752 -0.668843 31 6 0 7.623599 0.518316 -1.260301 32 1 0 -1.528122 -1.995593 1.020876 33 1 0 -0.314388 1.100781 1.115766 34 1 0 -1.681945 0.381180 1.986598 35 1 0 -0.089564 -2.061806 -1.669583 36 1 0 -1.750879 -2.614195 -1.399436 37 1 0 -0.400403 -3.461566 -0.634113 38 1 0 -1.004135 1.236120 -1.314565 39 1 0 -2.679875 0.031757 -2.543818 40 1 0 -5.973353 -1.216766 0.917395 41 1 0 -5.075837 -0.292634 -3.168445 42 1 0 -3.625298 1.984710 2.334761 43 1 0 3.061751 -1.176692 3.230778 44 1 0 -3.056511 4.353967 -1.028590 45 1 0 5.093238 -0.849756 2.293121 46 1 0 3.098793 -0.222810 -1.441267 47 1 0 7.227966 -0.206467 1.273751 48 1 0 5.254344 0.419906 -2.480736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532009 4.239812 6.277807 0.000000 5 N 4.945818 3.359000 6.046695 2.975090 0.000000 6 N 2.557870 5.327360 8.662340 3.073592 4.833574 7 N 5.861029 4.480905 6.296026 2.843595 1.349866 8 N 7.011079 4.494416 5.887329 4.798610 2.184216 9 N 9.332587 12.795132 15.667417 9.445983 11.151726 10 C 3.792994 2.868042 5.649681 1.404544 2.456151 11 C 2.832064 3.128360 6.341196 2.383592 3.809154 12 C 3.549692 2.879238 6.364106 2.397010 1.444192 13 C 4.968299 2.362241 4.123332 2.410544 2.824992 14 C 3.953193 4.167449 6.369391 2.794421 4.992098 15 C 1.745062 4.153218 7.799628 2.982117 4.282710 16 C 5.203662 1.353451 3.579491 3.718560 3.279616 17 C 6.194917 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237579 9.914636 4.311616 5.638747 19 C 6.511294 2.334947 2.339200 4.848958 4.315495 20 C 7.345605 4.101550 2.349470 4.125808 4.594474 21 C 5.787849 3.381569 5.783218 4.211281 1.340070 22 C 1.711849 5.982552 10.096132 5.037029 5.778072 23 C 7.454657 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607275 11.057441 5.101446 6.625328 25 C 6.977954 4.984496 6.169845 4.057935 2.082963 26 C 4.699758 8.691285 12.360060 6.455469 7.725953 27 C 4.959937 8.027157 10.980392 4.830917 6.755590 28 C 6.070184 9.959411 13.450745 7.374956 8.764908 29 C 6.275320 9.383557 12.189743 5.998237 7.919788 30 C 6.752023 10.275514 13.378083 7.182907 8.855988 31 C 8.175698 11.662268 14.629008 8.408546 10.105400 32 H 2.792026 2.403776 6.047033 3.294182 4.037722 33 H 3.250921 3.868822 7.398659 2.520908 2.072708 34 H 3.180730 2.292145 6.432466 3.337899 2.055078 35 H 4.378750 4.994742 6.932776 2.495478 5.172113 36 H 4.823062 3.999354 5.441048 3.070639 5.113311 37 H 3.908742 4.695662 7.048285 3.821494 5.900649 38 H 5.136579 4.527644 6.317993 0.971577 2.520438 39 H 6.388160 4.477818 4.487767 2.325221 3.903608 40 H 6.927739 2.574646 2.601778 5.816453 4.980475 41 H 8.293884 5.180879 2.587313 4.749076 5.422146 42 H 5.645996 2.965585 5.842213 4.860512 2.124512 43 H 2.444681 6.784653 11.051935 6.066716 6.573447 44 H 7.932853 5.979212 6.582482 4.657578 3.120407 45 H 4.431690 8.663913 12.603857 6.943631 7.931484 46 H 4.881839 7.407807 10.055038 3.920892 6.127554 47 H 6.771005 10.814734 14.443661 8.405950 9.653429 48 H 7.094601 9.859503 12.301048 6.166448 8.256727 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849566 12.931977 0.000000 10 C 3.196132 2.957057 4.400721 10.313256 0.000000 11 C 2.477243 4.453861 5.823879 10.000092 1.553948 12 C 3.552301 2.418759 3.593667 10.376169 1.543390 13 C 4.629818 3.287474 4.147084 11.734626 1.526368 14 C 2.979505 5.374465 6.881616 10.003652 2.537978 15 C 1.293751 4.920794 6.448202 8.841262 2.524754 16 C 5.497830 4.074238 4.237532 12.850927 2.558710 17 C 5.430628 3.615929 4.528899 12.091677 2.539366 18 C 1.375108 6.043211 7.790774 6.845653 4.381685 19 C 6.820590 4.963908 4.700951 14.136327 3.846560 20 C 6.765711 4.583526 4.966759 13.437997 3.828483 21 C 6.058543 2.197211 1.319333 12.410390 3.519472 22 C 2.308199 6.444263 7.888267 7.757176 4.737670 23 C 7.342040 5.152941 5.027515 14.378011 4.311168 24 C 2.445797 6.799601 8.708884 5.379374 5.489852 25 C 6.488037 1.320565 1.351530 11.993235 4.057532 26 C 3.731521 7.950548 9.767526 4.820270 6.767905 27 C 2.814649 6.664945 8.758828 4.822745 5.556617 28 C 4.861066 8.834311 10.739965 3.501492 7.865027 29 C 4.195753 7.693156 9.828282 3.503690 6.846308 30 C 5.051555 8.723352 10.772352 2.586546 7.903953 31 C 6.444538 9.869371 11.943025 1.159134 9.221518 32 H 3.318407 4.921456 5.907279 10.901195 2.133795 33 H 2.983594 2.711941 4.198173 9.398798 2.148316 34 H 3.948004 3.294560 3.911826 10.978558 2.193774 35 H 2.718298 5.308207 7.079383 9.188226 2.805302 36 H 4.009936 5.448548 6.768673 10.943992 2.747712 37 H 3.225478 6.382627 7.832363 10.058916 3.485065 38 H 3.771873 2.024621 4.126169 9.658208 1.926766 39 H 5.186276 3.568067 4.906333 11.371188 2.703085 40 H 7.562351 5.763739 5.177800 14.987352 4.705402 41 H 7.497677 5.195358 5.611251 13.830293 4.698548 42 H 6.360674 3.221402 2.146713 12.972859 3.912059 43 H 3.347149 7.273252 8.611666 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235974 4.891906 45 H 4.092255 8.317188 9.970092 5.620736 7.052056 46 H 2.429821 5.952236 8.106631 5.641594 4.783914 47 H 5.825497 9.764331 11.602615 3.480167 8.838631 48 H 4.822834 7.866980 10.067276 3.484237 7.180191 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844897 2.480400 0.000000 16 C 3.169650 3.064033 1.389536 3.858309 4.479687 17 C 3.531867 3.652837 1.392085 3.569157 4.867825 18 C 3.658556 4.376079 5.854065 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869311 5.811210 20 C 4.705960 4.807708 2.431211 4.633200 6.121450 21 C 4.792490 2.524273 3.430220 5.995457 5.367906 22 C 3.902427 4.461879 6.132111 4.768146 2.429738 23 C 5.048238 5.069986 2.784825 5.167894 6.493155 24 C 4.915216 5.508053 6.981463 5.285540 3.572003 25 C 5.581861 3.462035 4.001974 6.490047 6.151607 26 C 6.145261 6.625467 8.270999 6.570159 4.715964 27 C 5.181856 5.786566 6.988443 5.292994 4.101437 28 C 7.329151 7.760189 9.367134 7.627588 5.958359 29 C 6.539213 7.055036 8.251938 6.554665 5.483143 30 C 7.503372 7.952817 9.363892 7.625705 6.284007 31 C 8.874731 9.279156 10.659614 8.923499 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844653 1.088702 3.443174 4.157847 2.616020 34 H 2.714708 1.085759 2.893527 4.194756 3.000036 35 H 2.150169 4.148587 3.528804 1.086877 2.711538 36 H 2.164087 4.222811 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728595 38 H 3.215684 2.421217 2.687092 3.747318 3.731813 39 H 3.705781 3.898969 2.123131 3.542350 4.879643 40 H 5.157656 5.039496 3.415598 5.665198 6.461241 41 H 5.579979 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750659 6.231085 5.504983 43 H 4.934606 5.319148 7.125324 5.813648 3.485945 44 H 6.436955 4.441599 4.785242 7.210739 7.007648 45 H 6.334621 6.780219 8.538494 6.894187 4.845173 46 H 4.521984 5.207537 6.144325 4.512490 3.688532 47 H 8.268992 8.651642 10.348437 8.608254 6.854203 48 H 6.997462 7.504637 8.500750 6.866478 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740133 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188883 6.810073 4.132191 4.811317 22 C 6.622008 7.215990 1.368383 7.974845 8.487405 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707102 1.466546 9.218336 9.076057 25 C 4.522068 4.152407 7.324304 5.119988 4.785252 26 C 9.082692 9.060445 2.503790 10.443884 10.427439 27 C 8.062444 7.476692 2.472041 9.353533 8.844235 28 C 10.269842 10.044238 3.769026 11.621622 11.421972 29 C 9.376125 8.636393 3.748345 10.648625 9.991175 30 C 10.406904 9.859906 4.259135 11.720180 11.229663 31 C 11.747966 11.072216 5.686526 13.045309 12.430078 32 H 2.760757 3.816050 4.307098 3.974601 4.780510 33 H 4.116627 4.454892 3.600494 5.440114 5.705876 34 H 2.947704 4.203570 4.620001 4.235614 5.206031 35 H 4.577523 3.790581 4.033217 5.596529 4.954528 36 H 3.410563 2.925400 5.315525 4.185844 3.783053 37 H 4.577639 4.560710 4.306409 5.530251 5.511775 38 H 3.955553 2.861753 4.878239 5.004388 4.169967 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337458 4.694726 7.037922 4.003437 5.209362 43 H 7.533535 8.247661 2.209210 8.877611 9.507126 44 H 5.391177 4.668302 8.064586 5.860713 5.183903 45 H 9.207922 9.454705 2.733980 10.574559 10.798422 46 H 7.297926 6.518264 2.654316 8.542091 7.872332 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711856 8.716085 4.613208 10.926809 10.034002 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763978 8.793900 0.000000 24 C 7.855570 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213777 8.082022 0.000000 26 C 8.894187 3.025433 11.029768 1.398348 9.194426 27 C 8.061327 3.762844 9.671652 1.398261 7.945364 28 C 9.963833 4.404581 12.121822 2.416876 10.058871 29 C 9.225585 4.943088 10.895420 2.416971 8.927081 30 C 10.118813 5.206623 12.066171 2.792830 9.941453 31 C 11.367660 6.610791 13.329291 4.220241 11.045801 32 H 4.770653 4.224789 4.817993 5.677295 5.910541 33 H 3.242813 3.771056 6.090846 4.616640 3.878311 34 H 2.644686 4.384651 5.191431 5.897540 4.125513 35 H 6.310062 4.835075 5.723789 4.810857 6.487528 36 H 5.977613 5.788436 4.313069 6.336923 6.423137 37 H 6.866267 4.695712 5.916851 5.335825 7.509461 38 H 3.744260 5.583460 5.056314 5.568239 3.225022 39 H 4.677013 7.180480 3.364923 7.309982 4.235179 40 H 4.579954 8.490240 2.155678 9.945887 5.813353 41 H 5.646070 9.351301 2.135780 9.736810 5.299498 42 H 1.077184 6.804304 4.890070 8.198334 3.140979 43 H 7.494791 1.076210 9.760308 2.939980 8.429551 44 H 3.124942 8.495847 5.741651 8.693361 1.076915 45 H 9.011455 2.729677 11.279777 2.155525 9.531993 46 H 7.459906 4.019055 8.763178 2.137852 7.239057 47 H 10.810595 5.065863 13.112112 3.397103 10.964001 48 H 9.577613 5.880652 11.040687 3.397268 9.060466 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111397 8.060215 7.485266 8.364350 33 H 5.683073 4.930835 6.780151 6.161295 6.991108 34 H 6.904071 6.389515 8.132986 7.699883 8.489141 35 H 6.154068 4.566844 7.078232 5.745390 6.907978 36 H 7.641029 6.261807 8.679112 7.487930 8.616827 37 H 6.509845 5.479134 7.585260 6.717494 7.680351 38 H 6.877196 5.237920 7.731426 6.311412 7.489402 39 H 8.691698 6.901287 9.567393 7.968603 9.250523 40 H 11.114509 10.187384 12.340975 11.509897 12.527418 41 H 11.112882 9.373158 12.032940 10.440336 11.731628 42 H 9.171239 8.561812 10.321330 9.782343 10.604342 43 H 2.918823 4.306079 4.251700 5.305729 5.288018 44 H 9.808545 8.415166 10.570433 9.286776 10.335007 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306419 3.327114 0.000000 34 H 9.856689 2.570084 1.773805 0.000000 35 H 8.143551 3.051623 4.220269 4.676699 0.000000 36 H 9.884980 2.508027 4.710711 4.521311 1.771463 37 H 8.978652 2.481898 4.887176 4.824642 1.768657 38 H 8.657713 4.021543 2.529935 3.476783 3.440755 39 H 10.394505 4.259545 4.486746 4.652163 3.443400 40 H 13.879120 4.514129 6.118354 4.702426 6.482709 41 H 12.867570 5.747762 6.554958 6.208623 5.499044 42 H 11.900104 4.686924 3.637225 2.543452 6.701528 43 H 6.622183 5.159574 4.588951 5.145639 5.893026 44 H 11.350360 6.844940 4.764527 5.173377 7.097591 45 H 4.571778 6.839149 5.867979 6.892914 6.635776 46 H 4.588670 5.532924 4.465435 5.913587 3.687771 47 H 2.665194 8.940581 7.656432 8.957677 8.102576 48 H 2.666931 8.006108 6.664022 8.250495 5.947623 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784951 0.000000 39 H 3.028813 4.587622 2.402011 0.000000 40 H 5.014958 6.205166 5.974229 4.938198 0.000000 41 H 4.424296 6.190691 4.727867 2.497203 4.284116 42 H 6.213502 6.991144 4.555048 5.339324 4.215653 43 H 6.831303 5.669616 6.558447 8.232410 9.326653 44 H 7.099119 8.263963 3.743662 4.595571 6.582393 45 H 7.974343 6.750581 7.385407 9.197518 11.157811 46 H 5.407383 4.835846 4.356437 5.888414 9.426296 47 H 9.672783 8.510442 8.749167 10.620541 13.244716 48 H 7.710261 7.102958 6.418311 7.943958 11.844288 41 42 43 44 45 41 H 0.000000 42 H 6.129897 0.000000 43 H 10.389993 7.450767 0.000000 44 H 5.499779 4.153195 9.282432 0.000000 45 H 11.556348 9.167814 2.261200 10.224036 0.000000 46 H 8.355393 8.021529 4.768571 7.681468 4.279781 47 H 13.081441 11.122964 4.704108 11.483414 2.451529 48 H 10.377538 10.221823 6.322815 9.308914 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689775653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291446282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000266 -0.000003318 -0.000001961 2 9 0.000000174 -0.000003812 -0.000001261 3 9 0.000000431 -0.000000415 -0.000001647 4 8 -0.000000058 0.000001412 0.000000546 5 7 -0.000000736 -0.000001901 0.000002958 6 7 0.000000345 0.000000232 -0.000001159 7 7 -0.000000944 -0.000000060 0.000003832 8 7 -0.000001159 -0.000002396 0.000004966 9 7 -0.000000170 0.000005665 0.000001876 10 6 0.000000073 -0.000000364 -0.000000233 11 6 0.000000538 -0.000000706 -0.000002155 12 6 -0.000000376 -0.000002068 0.000001228 13 6 0.000000199 -0.000000424 -0.000000723 14 6 0.000000918 0.000001065 -0.000003483 15 6 0.000000556 -0.000001069 -0.000001897 16 6 0.000000205 -0.000002143 -0.000001193 17 6 0.000000040 0.000001352 -0.000000505 18 6 0.000000157 -0.000000450 -0.000001124 19 6 0.000000159 -0.000002156 -0.000001575 20 6 0.000000300 0.000001321 -0.000000704 21 6 -0.000001271 -0.000003292 0.000003327 22 6 0.000000307 -0.000002716 -0.000001491 23 6 0.000000372 -0.000000365 -0.000001413 24 6 0.000000122 0.000000732 -0.000000407 25 6 -0.000001494 -0.000000832 0.000005009 26 6 0.000000039 0.000000124 -0.000000311 27 6 0.000000097 0.000002632 0.000000099 28 6 -0.000000016 0.000001326 0.000000285 29 6 -0.000000022 0.000003951 0.000000721 30 6 -0.000000013 0.000003313 0.000000757 31 6 -0.000000246 0.000004567 0.000001428 32 1 0.000000633 -0.000002027 -0.000002746 33 1 -0.000000491 -0.000001720 0.000001676 34 1 -0.000000305 -0.000003449 0.000000633 35 1 0.000000813 0.000002351 -0.000002791 36 1 0.000001008 0.000001347 -0.000003698 37 1 0.000001272 0.000000756 -0.000004815 38 1 -0.000000384 0.000001497 0.000001931 39 1 0.000000098 0.000002630 0.000000051 40 1 0.000000341 -0.000003509 -0.000001948 41 1 0.000000283 0.000002658 -0.000000549 42 1 -0.000000913 -0.000004665 0.000002759 43 1 0.000000203 -0.000003517 -0.000001296 44 1 -0.000001559 0.000000326 0.000006197 45 1 0.000000116 -0.000001394 -0.000000721 46 1 0.000000174 0.000003208 0.000000069 47 1 -0.000000044 0.000000829 0.000000352 48 1 -0.000000039 0.000005473 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000041 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.68D-11 DEPred=-3.88D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.35101952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09739 -0.00000 0.00000 0.00000 0.00000 2.09739 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87139 0.00000 0.00000 0.00001 0.00001 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32970 0.00000 0.00000 0.00001 0.00001 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 -0.00000 -0.00000 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D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.374342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591600 2.605003 2 9 0 -3.552945 -0.920471 1.743590 3 9 0 -6.929922 -0.948427 -1.487241 4 8 0 -0.781897 0.294419 -1.226485 5 7 0 -2.161061 1.985834 0.795439 6 7 0 1.557126 -1.052894 0.243440 7 7 0 -1.950198 2.721890 -0.316269 8 7 0 -3.767425 3.465811 0.787348 9 7 0 8.635621 0.817378 -1.739856 10 6 0 -1.499676 -0.194218 -0.122506 11 6 0 -0.867837 -1.558418 0.270550 12 6 0 -1.360726 0.809225 1.041904 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773105 -2.485080 -0.938213 15 6 0 0.485780 -1.379685 0.890911 16 6 0 -3.928625 -0.755505 0.453830 17 6 0 -3.409840 -0.237379 -1.795166 18 6 0 2.648443 -0.944545 1.073023 19 6 0 -5.262025 -0.945833 0.152873 20 6 0 -4.739057 -0.419180 -2.150580 21 6 0 -3.254302 2.433107 1.428338 22 6 0 2.387834 -1.199238 2.391995 23 6 0 -5.642915 -0.770319 -1.165506 24 6 0 3.942552 -0.573191 0.491530 25 6 0 -2.938435 3.596716 -0.272026 26 6 0 5.117090 -0.565991 1.250334 27 6 0 4.007937 -0.215507 -0.858626 28 6 0 6.324077 -0.208052 0.682064 29 6 0 5.210740 0.143240 -1.437246 30 6 0 6.377873 0.149743 -0.668849 31 6 0 7.623604 0.518302 -1.260308 32 1 0 -1.528119 -1.995593 1.020876 33 1 0 -0.314394 1.100780 1.115779 34 1 0 -1.681954 0.381175 1.986604 35 1 0 -0.089566 -2.061796 -1.669586 36 1 0 -1.750878 -2.614191 -1.399436 37 1 0 -0.400398 -3.461560 -0.634119 38 1 0 -1.004132 1.236129 -1.314550 39 1 0 -2.679873 0.031775 -2.543814 40 1 0 -5.973355 -1.216782 0.917384 41 1 0 -5.075833 -0.292616 -3.168448 42 1 0 -3.625316 1.984697 2.334761 43 1 0 3.061754 -1.176690 3.230775 44 1 0 -3.056509 4.353975 -1.028572 45 1 0 5.093230 -0.849699 2.293132 46 1 0 3.098804 -0.222863 -1.441284 47 1 0 7.227959 -0.206420 1.273761 48 1 0 5.254356 0.419844 -2.480756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532001 4.239813 6.277808 0.000000 5 N 4.945811 3.359008 6.046697 2.975090 0.000000 6 N 2.557870 5.327365 8.662340 3.073590 4.833579 7 N 5.861018 4.480916 6.296034 2.843595 1.349866 8 N 7.011074 4.494426 5.887328 4.798607 2.184217 9 N 9.332587 12.795142 15.667418 9.445987 11.151742 10 C 3.792990 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549685 2.879242 6.364106 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410545 2.824994 14 C 3.953195 4.167443 6.369389 2.794422 4.992098 15 C 1.745063 4.153221 7.799630 2.982113 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194916 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914638 4.311612 5.638750 19 C 6.511298 2.334947 2.339200 4.848959 4.315500 20 C 7.345606 4.101551 2.349470 4.125808 4.594473 21 C 5.787846 3.381576 5.783213 4.211278 1.340071 22 C 1.711849 5.982558 10.096135 5.037023 5.778072 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607282 11.057442 5.101445 6.625335 25 C 6.977945 4.984507 6.169849 4.057933 2.082963 26 C 4.699757 8.691287 12.360059 6.455462 7.725945 27 C 4.959938 8.027170 10.980396 4.830927 6.755618 28 C 6.070184 9.959415 13.450744 7.374951 8.764905 29 C 6.275321 9.383570 12.189746 5.998247 7.919816 30 C 6.752023 10.275523 13.378084 7.182909 8.856002 31 C 8.175698 11.662278 14.629009 8.408549 10.105415 32 H 2.792026 2.403773 6.047039 3.294182 4.037722 33 H 3.250908 3.868826 7.398659 2.520908 2.072708 34 H 3.180727 2.292149 6.432465 3.337899 2.055079 35 H 4.378753 4.994736 6.932770 2.495477 5.172112 36 H 4.823064 3.999344 5.441045 3.070644 5.113312 37 H 3.908747 4.695657 7.048286 3.821494 5.900650 38 H 5.136566 4.527648 6.317998 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325221 3.903603 40 H 6.927743 2.574645 2.601779 5.816454 4.980482 41 H 8.293885 5.180879 2.587313 4.749076 5.422143 42 H 5.645996 2.965589 5.842203 4.860509 2.124512 43 H 2.444681 6.784660 11.051939 6.066711 6.573448 44 H 7.932843 5.979224 6.582490 4.657577 3.120407 45 H 4.431689 8.663911 12.603855 6.943618 7.931461 46 H 4.881841 7.407824 10.055043 3.920913 6.127598 47 H 6.771004 10.814736 14.443659 8.405942 9.653418 48 H 7.094602 9.859519 12.301052 6.166464 8.256767 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004668 2.252489 0.000000 9 N 7.585280 10.849577 12.931996 0.000000 10 C 3.196134 2.957060 4.400720 10.313263 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553948 12 C 3.552308 2.418760 3.593668 10.376185 1.543390 13 C 4.629819 3.287480 4.147084 11.734631 1.526369 14 C 2.979503 5.374467 6.881614 10.003649 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497832 4.074248 4.237538 12.850933 2.558710 17 C 5.430629 3.615932 4.528892 12.091679 2.539367 18 C 1.375108 6.043209 7.790777 6.845653 4.381686 19 C 6.820592 4.963918 4.700956 14.136332 3.846561 20 C 6.765711 4.583530 4.966753 13.437998 3.828483 21 C 6.058550 2.197211 1.319333 12.410411 3.519470 22 C 2.308199 6.444258 7.888269 7.757176 4.737669 23 C 7.342041 5.152949 5.027514 14.378013 4.311169 24 C 2.445797 6.799603 8.708892 5.379374 5.489854 25 C 6.488039 1.320565 1.351530 11.993249 4.057533 26 C 3.731522 7.950532 9.767517 4.820270 6.767902 27 C 2.814648 6.664970 8.758858 4.822745 5.556629 28 C 4.861067 8.834300 10.739961 3.501491 7.865026 29 C 4.195752 7.693182 9.828313 3.503690 6.846320 30 C 5.051555 8.723360 10.772367 2.586546 7.903959 31 C 6.444538 9.869381 11.943042 1.159134 9.221524 32 H 3.318407 4.921458 5.907280 10.901195 2.133795 33 H 2.983601 2.711939 4.198173 9.398816 2.148316 34 H 3.948013 3.294560 3.911826 10.978576 2.193774 35 H 2.718298 5.308207 7.079379 9.188225 2.805300 36 H 4.009935 5.448554 6.768671 10.943990 2.747712 37 H 3.225473 6.382629 7.832363 10.058906 3.485065 38 H 3.771869 2.024621 4.126166 9.658212 1.926766 39 H 5.186275 3.568066 4.906323 11.371188 2.703085 40 H 7.562354 5.763751 5.177809 14.987358 4.705402 41 H 7.497676 5.195360 5.611242 13.830291 4.698548 42 H 6.360683 3.221403 2.146713 12.972884 3.912055 43 H 3.347149 7.273246 8.611668 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235985 4.891907 45 H 4.092257 8.317157 9.970066 5.620736 7.052047 46 H 2.429819 5.952281 8.106678 5.641594 4.783933 47 H 5.825498 9.764310 11.602601 3.480166 8.838627 48 H 4.822833 7.867021 10.067321 3.484238 7.180207 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858305 4.479689 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376085 5.854066 4.257384 2.213509 19 C 4.438242 4.369295 2.442852 4.869307 5.811213 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430217 5.995454 5.367908 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167892 6.493157 24 C 4.915216 5.508062 6.981465 5.285538 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151605 26 C 6.145262 6.625464 8.270997 6.570164 4.715964 27 C 5.181856 5.786591 6.988451 5.292983 4.101436 28 C 7.329152 7.760189 9.367133 7.627592 5.958360 29 C 6.539213 7.055061 8.251946 6.554655 5.483143 30 C 7.503372 7.952830 9.363896 7.625703 6.284008 31 C 8.874732 9.279170 10.659618 8.923496 7.692764 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421214 2.687095 3.747319 3.731806 39 H 3.705784 3.898967 2.123131 3.542355 4.879643 40 H 5.157656 5.039499 3.415598 5.665193 6.461243 41 H 5.579982 5.722162 3.413909 5.319240 6.970772 42 H 4.941489 2.860346 3.750652 6.231081 5.504987 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007645 45 H 6.334623 6.780203 8.538488 6.894198 4.845174 46 H 4.521983 5.207575 6.144339 4.512471 3.688532 47 H 8.268993 8.651636 10.348434 8.608261 6.854203 48 H 6.997461 7.504670 8.500762 6.866464 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188874 6.810080 4.132191 4.811308 22 C 6.622011 7.215990 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707101 1.466546 9.218340 9.076056 25 C 4.522076 4.152405 7.324303 5.119997 4.785251 26 C 9.082692 9.060441 2.503789 10.443885 10.427436 27 C 8.062453 7.476697 2.472042 9.353540 8.844238 28 C 10.269844 10.044236 3.769026 11.621623 11.421970 29 C 9.376134 8.636398 3.748345 10.648632 9.991177 30 C 10.406910 9.859907 4.259135 11.720185 11.229663 31 C 11.747971 11.072218 5.686526 13.045313 12.430078 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600498 5.440116 5.705876 34 H 2.947706 4.203568 4.620011 4.235615 5.206029 35 H 4.577516 3.790578 4.033219 5.596522 4.954524 36 H 3.410555 2.925405 5.315525 4.185837 3.783055 37 H 4.577636 4.560714 4.306405 5.530249 5.511778 38 H 3.955557 2.861756 4.878232 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337455 4.694715 7.037932 4.003431 5.209350 43 H 7.533539 8.247661 2.209210 8.877617 9.507127 44 H 5.391187 4.668302 8.064583 5.860724 5.183906 45 H 9.207919 9.454698 2.733980 10.574558 10.798417 46 H 7.297940 6.518273 2.654316 8.542101 7.872338 47 H 11.200140 11.071677 4.642962 12.561960 12.449131 48 H 9.711868 8.716093 4.613208 10.926818 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855581 2.533940 9.729635 0.000000 25 C 2.084465 7.646393 5.213782 8.082025 0.000000 26 C 8.894183 3.025431 11.029766 1.398348 9.194411 27 C 8.061357 3.762845 9.671657 1.398261 7.945391 28 C 9.963834 4.404580 12.121822 2.416876 10.058861 29 C 9.225616 4.943089 10.895424 2.416971 8.927110 30 C 10.118831 5.206623 12.066172 2.792830 9.941463 31 C 11.367679 6.610790 13.329293 4.220241 11.045814 32 H 4.770652 4.224789 4.817999 5.677295 5.910543 33 H 3.242815 3.771054 6.090846 4.616650 3.878310 34 H 2.644687 4.384657 5.191430 5.897552 4.125514 35 H 6.310058 4.835077 5.723783 4.810857 6.487525 36 H 5.977609 5.788436 4.313066 6.336922 6.423140 37 H 6.866265 4.695711 5.916852 5.335819 7.509461 38 H 3.744256 5.583450 5.056319 5.568235 3.225021 39 H 4.677002 7.180477 3.364922 7.309980 4.235172 40 H 4.579957 8.490245 2.155678 9.945892 5.813364 41 H 5.646059 9.351301 2.135780 9.736808 5.299495 42 H 1.077184 6.804314 4.890060 8.198348 3.140979 43 H 7.494797 1.076210 9.760312 2.939980 8.429549 44 H 3.124942 8.495841 5.741658 8.693361 1.076915 45 H 9.011436 2.729674 11.279774 2.155525 9.531962 46 H 7.459951 4.019057 8.763185 2.137852 7.239103 47 H 10.810587 5.065861 13.112109 3.397103 10.963981 48 H 9.577657 5.880653 11.040693 3.397268 9.060510 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364349 33 H 5.683068 4.930866 6.780151 6.161325 6.991123 34 H 6.904072 6.389540 8.132991 7.699908 8.489157 35 H 6.154075 4.566834 7.078238 5.745382 6.907977 36 H 7.641034 6.261798 8.679116 7.487923 8.616826 37 H 6.509851 5.479113 7.585263 6.717474 7.680342 38 H 6.877181 5.237934 7.731415 6.311425 7.489403 39 H 8.691693 6.901291 9.567389 7.968607 9.250523 40 H 11.114511 10.187392 12.340978 11.509905 12.527424 41 H 11.112878 9.373159 12.032936 10.440336 11.731626 42 H 9.171241 8.561844 10.321336 9.782376 10.604363 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808527 8.415191 10.570419 9.286803 10.335014 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306436 3.327110 0.000000 34 H 9.856705 2.570082 1.773805 0.000000 35 H 8.143550 3.051623 4.220271 4.676700 0.000000 36 H 9.884978 2.508026 4.710712 4.521309 1.771463 37 H 8.978642 2.481899 4.887175 4.824643 1.768657 38 H 8.657715 4.021543 2.529932 3.476781 3.440754 39 H 10.394505 4.259550 4.486745 4.652161 3.443399 40 H 13.879126 4.514131 6.118356 4.702427 6.482702 41 H 12.867567 5.747768 6.554956 6.208621 5.499040 42 H 11.900127 4.686922 3.637228 2.543453 6.701524 43 H 6.622182 5.159573 4.588949 5.145645 5.893028 44 H 11.350369 6.844942 4.764526 5.173377 7.097588 45 H 4.571778 6.839150 5.867958 6.892904 6.635790 46 H 4.588670 5.532922 4.465482 5.913622 3.687750 47 H 2.665194 8.940581 7.656424 8.957676 8.102586 48 H 2.666931 8.006106 6.664062 8.250527 5.947608 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028823 4.587628 2.402013 0.000000 40 H 5.014949 6.205162 5.974234 4.938198 0.000000 41 H 4.424301 6.190696 4.727870 2.497203 4.284116 42 H 6.213495 6.991141 4.555044 5.339312 4.215651 43 H 6.831303 5.669615 6.558437 8.232408 9.326659 44 H 7.099124 8.263964 3.743661 4.595566 6.582406 45 H 7.974354 6.750598 7.385382 9.197509 11.157811 46 H 5.407368 4.835813 4.356467 5.888423 9.426307 47 H 9.672790 8.510451 8.749149 10.620534 13.244717 48 H 7.710249 7.102929 6.418336 7.943965 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129883 0.000000 43 H 10.389994 7.450779 0.000000 44 H 5.499778 4.153195 9.282426 0.000000 45 H 11.556343 9.167801 2.261193 10.224001 0.000000 46 H 8.355397 8.021573 4.768574 7.681514 4.279781 47 H 13.081436 11.122962 4.704104 11.483389 2.451529 48 H 10.377540 10.221866 6.322817 9.308958 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685641733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287312399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2587 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3326 2921. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000414 -0.000003600 -0.000002136 2 9 0.000000215 -0.000003788 -0.000001400 3 9 0.000000448 -0.000000410 -0.000001637 4 8 -0.000000123 0.000001544 0.000000490 5 7 -0.000000702 -0.000001936 0.000002664 6 7 0.000000415 0.000000191 -0.000001228 7 7 -0.000001130 -0.000000314 0.000003818 8 7 -0.000001539 -0.000002592 0.000004689 9 7 -0.000000189 0.000005674 0.000001860 10 6 0.000000066 -0.000000389 -0.000000237 11 6 0.000000512 -0.000000718 -0.000002118 12 6 -0.000000451 -0.000002009 0.000001195 13 6 0.000000219 -0.000000360 -0.000000586 14 6 0.000000926 0.000001048 -0.000003434 15 6 0.000000289 -0.000001050 -0.000001725 16 6 0.000000150 -0.000002075 -0.000001113 17 6 0.000000155 0.000001306 -0.000000458 18 6 0.000000331 -0.000000641 -0.000000995 19 6 0.000000311 -0.000002145 -0.000001562 20 6 0.000000227 0.000001334 -0.000000730 21 6 -0.000001053 -0.000003069 0.000003585 22 6 0.000000261 -0.000002384 -0.000001433 23 6 0.000000288 -0.000000414 -0.000001354 24 6 0.000000149 0.000000721 -0.000000372 25 6 -0.000001105 -0.000000689 0.000005297 26 6 -0.000000011 0.000000073 -0.000000362 27 6 0.000000077 0.000002675 0.000000224 28 6 -0.000000024 0.000001307 0.000000367 29 6 -0.000000074 0.000003980 0.000000658 30 6 -0.000000036 0.000003302 0.000000768 31 6 -0.000000102 0.000004587 0.000001412 32 1 0.000000619 -0.000002041 -0.000002798 33 1 -0.000000526 -0.000001711 0.000001702 34 1 -0.000000344 -0.000003473 0.000000639 35 1 0.000000827 0.000002360 -0.000002793 36 1 0.000000999 0.000001358 -0.000003691 37 1 0.000001273 0.000000766 -0.000004814 38 1 -0.000000406 0.000001514 0.000001834 39 1 0.000000137 0.000002651 0.000000025 40 1 0.000000351 -0.000003495 -0.000001984 41 1 0.000000287 0.000002662 -0.000000593 42 1 -0.000000936 -0.000004696 0.000002814 43 1 0.000000148 -0.000003482 -0.000001349 44 1 -0.000001575 0.000000338 0.000006176 45 1 0.000000137 -0.000001416 -0.000000752 46 1 0.000000134 0.000003202 0.000000027 47 1 -0.000000024 0.000000820 0.000000325 48 1 -0.000000014 0.000005485 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000039 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= -6.37D-12 DEPred=-6.37D-12 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.31161873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 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 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.937331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591617 2.605003 2 9 0 -3.552942 -0.920450 1.743597 3 9 0 -6.929925 -0.948424 -1.487227 4 8 0 -0.781896 0.294406 -1.226494 5 7 0 -2.161050 1.985835 0.795425 6 7 0 1.557123 -1.052899 0.243443 7 7 0 -1.950190 2.721882 -0.316291 8 7 0 -3.767411 3.465816 0.787330 9 7 0 8.635610 0.817413 -1.739847 10 6 0 -1.499674 -0.194224 -0.122510 11 6 0 -0.867840 -1.558423 0.270553 12 6 0 -1.360718 0.809226 1.041894 13 6 0 -2.968094 -0.399480 -0.485018 14 6 0 -0.773110 -2.485091 -0.938207 15 6 0 0.485778 -1.379693 0.890913 16 6 0 -3.928623 -0.755495 0.453836 17 6 0 -3.409841 -0.237393 -1.795166 18 6 0 2.648441 -0.944553 1.073026 19 6 0 -5.262025 -0.945820 0.152883 20 6 0 -4.739060 -0.419191 -2.150575 21 6 0 -3.254286 2.433117 1.428326 22 6 0 2.387833 -1.199250 2.391997 23 6 0 -5.642917 -0.770318 -1.165497 24 6 0 3.942549 -0.573193 0.491533 25 6 0 -2.938424 3.596713 -0.272048 26 6 0 5.117094 -0.566030 1.250328 27 6 0 4.007925 -0.215465 -0.858611 28 6 0 6.324079 -0.208082 0.682060 29 6 0 5.210726 0.143292 -1.437229 30 6 0 6.377865 0.149759 -0.668842 31 6 0 7.623595 0.518329 -1.260299 32 1 0 -1.528123 -1.995594 1.020880 33 1 0 -0.314385 1.100778 1.115763 34 1 0 -1.681943 0.381182 1.986598 35 1 0 -0.089569 -2.061812 -1.669581 36 1 0 -1.750883 -2.614201 -1.399430 37 1 0 -0.400406 -3.461570 -0.634109 38 1 0 -1.004131 1.236116 -1.314564 39 1 0 -2.679875 0.031751 -2.543817 40 1 0 -5.973355 -1.216758 0.917398 41 1 0 -5.075837 -0.292637 -3.168444 42 1 0 -3.625297 1.984714 2.334754 43 1 0 3.061753 -1.176701 3.230777 44 1 0 -3.056499 4.353966 -1.028600 45 1 0 5.093240 -0.849775 2.293116 46 1 0 3.098787 -0.222793 -1.441262 47 1 0 7.227966 -0.206478 1.273748 48 1 0 5.254336 0.419932 -2.480730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945823 3.359001 6.046696 2.975089 0.000000 6 N 2.557870 5.327361 8.662339 3.073590 4.833571 7 N 5.861033 4.480908 6.296030 2.843593 1.349866 8 N 7.011085 4.494416 5.887327 4.798607 2.184217 9 N 9.332587 12.795129 15.667414 9.445977 11.151712 10 C 3.792996 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549697 2.879238 6.364106 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410544 2.824993 14 C 3.953191 4.167450 6.369391 2.794422 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282710 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237580 9.914636 4.311615 5.638745 19 C 6.511297 2.334948 2.339200 4.848958 4.315496 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787856 3.381568 5.783215 4.211278 1.340071 22 C 1.711849 5.982555 10.096133 5.037030 5.778075 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607275 11.057440 5.101444 6.625323 25 C 6.977959 4.984498 6.169846 4.057932 2.082963 26 C 4.699758 8.691286 12.360060 6.455469 7.725952 27 C 4.959936 8.027154 10.980390 4.830911 6.755577 28 C 6.070184 9.959411 13.450744 7.374954 8.764904 29 C 6.275319 9.383554 12.189739 5.998230 7.919772 30 C 6.752023 10.275512 13.378081 7.182903 8.855977 31 C 8.175698 11.662266 14.629005 8.408541 10.105387 32 H 2.792025 2.403777 6.047034 3.294183 4.037722 33 H 3.250925 3.868823 7.398659 2.520907 2.072708 34 H 3.180735 2.292145 6.432466 3.337899 2.055079 35 H 4.378749 4.994742 6.932774 2.495477 5.172111 36 H 4.823060 3.999354 5.441047 3.070641 5.113312 37 H 3.908738 4.695664 7.048286 3.821494 5.900650 38 H 5.136580 4.527644 6.317994 0.971577 2.520435 39 H 6.388161 4.477818 4.487767 2.325220 3.903608 40 H 6.927742 2.574646 2.601778 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749076 5.422147 42 H 5.646004 2.965583 5.842208 4.860510 2.124513 43 H 2.444682 6.784656 11.051936 6.066718 6.573451 44 H 7.932857 5.979214 6.582484 4.657575 3.120406 45 H 4.431690 8.663915 12.603857 6.943633 7.931488 46 H 4.881839 7.407803 10.055034 3.920883 6.127536 47 H 6.771005 10.814735 14.443661 8.405950 9.653428 48 H 7.094600 9.859498 12.301043 6.166439 8.256706 6 7 8 9 10 6 N 0.000000 7 N 5.183003 0.000000 8 N 7.004660 2.252489 0.000000 9 N 7.585280 10.849547 12.931959 0.000000 10 C 3.196131 2.957057 4.400719 10.313251 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552299 2.418759 3.593668 10.376161 1.543390 13 C 4.629817 3.287476 4.147083 11.734622 1.526369 14 C 2.979507 5.374465 6.881614 10.003658 2.537978 15 C 1.293751 4.920793 6.448202 8.841262 2.524754 16 C 5.497830 4.074241 4.237531 12.850923 2.558710 17 C 5.430627 3.615931 4.528896 12.091673 2.539366 18 C 1.375108 6.043208 7.790772 6.845652 4.381684 19 C 6.820590 4.963911 4.700950 14.136324 3.846560 20 C 6.765710 4.583529 4.966757 13.437993 3.828483 21 C 6.058541 2.197211 1.319333 12.410376 3.519471 22 C 2.308199 6.444265 7.888271 7.757175 4.737672 23 C 7.342040 5.152945 5.027513 14.378007 4.311168 24 C 2.445796 6.799594 8.708879 5.379374 5.489850 25 C 6.488033 1.320565 1.351530 11.993215 4.057532 26 C 3.731521 7.950544 9.767526 4.820271 6.767904 27 C 2.814649 6.664928 8.758813 4.822745 5.556613 28 C 4.861066 8.834304 10.739961 3.501492 7.865025 29 C 4.195753 7.693137 9.828264 3.503690 6.846303 30 C 5.051555 8.723338 10.772339 2.586546 7.903950 31 C 6.444538 9.869354 11.943009 1.159134 9.221514 32 H 3.318407 4.921457 5.907279 10.901196 2.133795 33 H 2.983590 2.711940 4.198174 9.398787 2.148315 34 H 3.948003 3.294560 3.911826 10.978551 2.193775 35 H 2.718301 5.308204 7.079379 9.188232 2.805301 36 H 4.009938 5.448550 6.768671 10.943998 2.747712 37 H 3.225479 6.382627 7.832362 10.058923 3.485065 38 H 3.771870 2.024618 4.126165 9.658198 1.926766 39 H 5.186274 3.568069 4.906330 11.371183 2.703085 40 H 7.562352 5.763743 5.177800 14.987349 4.705402 41 H 7.497676 5.195361 5.611248 13.830288 4.698547 42 H 6.360673 3.221403 2.146714 12.972848 3.912057 43 H 3.347148 7.273254 8.611671 7.729907 5.745991 44 H 7.220651 2.096426 2.142850 12.235951 4.891905 45 H 4.092254 8.317190 9.970098 5.620737 7.052057 46 H 2.429821 5.952214 8.106611 5.641594 4.783907 47 H 5.825497 9.764327 11.602614 3.480167 8.838630 48 H 4.822834 7.866955 10.067251 3.484237 7.180184 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169651 3.064033 1.389536 3.858310 4.479688 17 C 3.531867 3.652838 1.392085 3.569156 4.867825 18 C 3.658556 4.376079 5.854065 4.257385 2.213509 19 C 4.438242 4.369293 2.442852 4.869311 5.811212 20 C 4.705960 4.807708 2.431211 4.633199 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493155 24 C 4.915216 5.508050 6.981462 5.285542 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151606 26 C 6.145261 6.625467 8.270999 6.570158 4.715963 27 C 5.181856 5.786557 6.988439 5.292999 4.101436 28 C 7.329151 7.760186 9.367133 7.627590 5.958359 29 C 6.539213 7.055026 8.251933 6.554671 5.483143 30 C 7.503372 7.952810 9.363889 7.625710 6.284007 31 C 8.874732 9.279148 10.659611 8.923504 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157846 2.616019 34 H 2.714709 1.085759 2.893528 4.194757 3.000037 35 H 2.150168 4.148587 3.528802 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747319 3.731811 39 H 3.705780 3.898969 2.123131 3.542348 4.879642 40 H 5.157657 5.039497 3.415598 5.665199 6.461242 41 H 5.579978 5.722164 3.413909 5.319236 6.970770 42 H 4.941490 2.860346 3.750655 6.231084 5.504985 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436954 4.441599 4.785243 7.210738 7.007646 45 H 6.334620 6.780222 8.538495 6.894184 4.845172 46 H 4.521984 5.207524 6.144320 4.512499 3.688532 47 H 8.268992 8.651642 10.348437 8.608254 6.854202 48 H 6.997462 7.504623 8.500744 6.866487 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188880 6.810073 4.132189 4.811314 22 C 6.622010 7.215991 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707100 1.466545 9.218336 9.076055 25 C 4.522069 4.152407 7.324301 5.119990 4.785252 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062441 7.476689 2.472041 9.353530 8.844231 28 C 10.269842 10.044237 3.769026 11.621621 11.421971 29 C 9.376121 8.636389 3.748345 10.648621 9.991170 30 C 10.406902 9.859903 4.259135 11.720178 11.229660 31 C 11.747963 11.072213 5.686526 13.045306 12.430075 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116627 4.454892 3.600492 5.440114 5.705876 34 H 2.947705 4.203570 4.620002 4.235614 5.206031 35 H 4.577522 3.790578 4.033220 5.596527 4.954525 36 H 3.410563 2.925400 5.315526 4.185844 3.783053 37 H 4.577640 4.560710 4.306408 5.530253 5.511775 38 H 3.955554 2.861755 4.878236 5.004389 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337455 4.694723 7.037923 4.003432 5.209358 43 H 7.533537 8.247662 2.209210 8.877613 9.507127 44 H 5.391178 4.668302 8.064582 5.860715 5.183905 45 H 9.207924 9.454705 2.733980 10.574561 10.798422 46 H 7.297922 6.518259 2.654315 8.542087 7.872328 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711851 8.716079 4.613208 10.926804 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855566 2.533940 9.729633 0.000000 25 C 2.084465 7.646399 5.213779 8.082015 0.000000 26 C 8.894187 3.025432 11.029767 1.398347 9.194423 27 C 8.061314 3.762843 9.671649 1.398261 7.945346 28 C 9.963831 4.404580 12.121822 2.416876 10.058864 29 C 9.225570 4.943088 10.895416 2.416971 8.927061 30 C 10.118804 5.206623 12.066168 2.792830 9.941438 31 C 11.367648 6.610790 13.329288 4.220241 11.045783 32 H 4.770653 4.224789 4.817995 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616636 3.878311 34 H 2.644687 4.384655 5.191432 5.897538 4.125513 35 H 6.310059 4.835075 5.723786 4.810860 6.487525 36 H 5.977612 5.788435 4.313068 6.336925 6.423138 37 H 6.866266 4.695709 5.916852 5.335827 7.509460 38 H 3.744256 5.583460 5.056316 5.568234 3.225019 39 H 4.677010 7.180480 3.364923 7.309980 4.235178 40 H 4.579953 8.490242 2.155678 9.945887 5.813354 41 H 5.646067 9.351301 2.135780 9.736808 5.299499 42 H 1.077184 6.804311 4.890066 8.198332 3.140979 43 H 7.494797 1.076210 9.760310 2.939979 8.429555 44 H 3.124942 8.495849 5.741653 8.693352 1.076915 45 H 9.011462 2.729677 11.279778 2.155525 9.531996 46 H 7.459889 4.019054 8.763174 2.137852 7.239034 47 H 10.810596 5.065863 13.112111 3.397103 10.963997 48 H 9.577593 5.880651 11.040682 3.397268 9.060438 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683072 4.930823 6.780148 6.161282 6.991099 34 H 6.904072 6.389508 8.132985 7.699875 8.489136 35 H 6.154069 4.566851 7.078235 5.745398 6.907983 36 H 7.641029 6.261813 8.679114 7.487937 8.616832 37 H 6.509843 5.479141 7.585260 6.717502 7.680356 38 H 6.877194 5.237909 7.731421 6.311399 7.489393 39 H 8.691697 6.901283 9.567391 7.968598 9.250520 40 H 11.114510 10.187382 12.340975 11.509894 12.527417 41 H 11.112881 9.373155 12.032939 10.440332 11.731625 42 H 9.171242 8.561802 10.321329 9.782331 10.604334 43 H 2.918822 4.306078 4.251699 5.305727 5.288017 44 H 9.808541 8.415146 10.570425 9.286752 10.334990 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306410 3.327113 0.000000 34 H 9.856682 2.570085 1.773806 0.000000 35 H 8.143558 3.051623 4.220268 4.676700 0.000000 36 H 9.884985 2.508026 4.710710 4.521311 1.771463 37 H 8.978658 2.481899 4.887174 4.824644 1.768657 38 H 8.657703 4.021543 2.529933 3.476782 3.440754 39 H 10.394501 4.259545 4.486746 4.652164 3.443396 40 H 13.879118 4.514131 6.118354 4.702426 6.482708 41 H 12.867566 5.747762 6.554958 6.208623 5.499040 42 H 11.900095 4.686924 3.637227 2.543453 6.701526 43 H 6.622181 5.159573 4.588954 5.145643 5.893027 44 H 11.350339 6.844940 4.764527 5.173377 7.097587 45 H 4.571779 6.839147 5.867983 6.892918 6.635775 46 H 4.588670 5.532925 4.465419 5.913577 3.687782 47 H 2.665194 8.940580 7.656431 8.957678 8.102578 48 H 2.666931 8.006109 6.664006 8.250484 5.947633 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028814 4.587621 2.402014 0.000000 40 H 5.014958 6.205168 5.974230 4.938198 0.000000 41 H 4.424295 6.190691 4.727869 2.497203 4.284116 42 H 6.213500 6.991143 4.555045 5.339320 4.215649 43 H 6.831302 5.669613 6.558447 8.232411 9.326655 44 H 7.099120 8.263962 3.743659 4.595571 6.582395 45 H 7.974341 6.750575 7.385407 9.197517 11.157813 46 H 5.407391 4.835858 4.356422 5.888408 9.426293 47 H 9.672784 8.510441 8.749164 10.620540 13.244717 48 H 7.710270 7.102969 6.418295 7.943951 11.844284 41 42 43 44 45 41 H 0.000000 42 H 6.129893 0.000000 43 H 10.389994 7.450775 0.000000 44 H 5.499780 4.153195 9.282434 0.000000 45 H 11.556348 9.167822 2.261201 10.224039 0.000000 46 H 8.355389 8.021514 4.768570 7.681443 4.279781 47 H 13.081440 11.122967 4.704107 11.483409 2.451530 48 H 10.377533 10.221806 6.322813 9.308882 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690985162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292655784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000315 -0.000003334 -0.000001970 2 9 0.000000152 -0.000003810 -0.000001401 3 9 0.000000363 -0.000000423 -0.000001677 4 8 -0.000000029 0.000001341 0.000000577 5 7 -0.000000929 -0.000001965 0.000003089 6 7 0.000000223 0.000000265 -0.000001188 7 7 -0.000000897 -0.000000193 0.000004037 8 7 -0.000001152 -0.000002433 0.000005040 9 7 -0.000000328 0.000005603 0.000001965 10 6 0.000000022 -0.000000363 -0.000000253 11 6 0.000000502 -0.000000695 -0.000002088 12 6 -0.000000333 -0.000001987 0.000001214 13 6 0.000000065 -0.000000453 -0.000000613 14 6 0.000000927 0.000001062 -0.000003458 15 6 0.000000566 -0.000001127 -0.000001948 16 6 0.000000259 -0.000002095 -0.000001282 17 6 0.000000170 0.000001322 -0.000000357 18 6 0.000000125 -0.000000509 -0.000001119 19 6 0.000000305 -0.000002155 -0.000001523 20 6 0.000000281 0.000001345 -0.000000774 21 6 -0.000001047 -0.000003347 0.000003181 22 6 0.000000236 -0.000002667 -0.000001364 23 6 0.000000341 -0.000000402 -0.000001267 24 6 0.000000109 0.000000758 -0.000000422 25 6 -0.000001627 -0.000000694 0.000004924 26 6 0.000000119 0.000000102 -0.000000277 27 6 0.000000097 0.000002688 0.000000061 28 6 -0.000000003 0.000001346 0.000000359 29 6 -0.000000080 0.000003927 0.000000648 30 6 -0.000000164 0.000003250 0.000000851 31 6 0.000000141 0.000004697 0.000001214 32 1 0.000000647 -0.000001989 -0.000002812 33 1 -0.000000500 -0.000001712 0.000001730 34 1 -0.000000295 -0.000003433 0.000000547 35 1 0.000000821 0.000002343 -0.000002802 36 1 0.000001020 0.000001353 -0.000003697 37 1 0.000001271 0.000000755 -0.000004824 38 1 -0.000000402 0.000001519 0.000001869 39 1 0.000000104 0.000002657 0.000000028 40 1 0.000000342 -0.000003510 -0.000001975 41 1 0.000000265 0.000002672 -0.000000609 42 1 -0.000000888 -0.000004636 0.000002691 43 1 0.000000207 -0.000003518 -0.000001283 44 1 -0.000001554 0.000000364 0.000006172 45 1 0.000000123 -0.000001385 -0.000000687 46 1 0.000000156 0.000003169 0.000000041 47 1 -0.000000031 0.000000852 0.000000353 48 1 -0.000000014 0.000005445 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001974 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 0.000000058 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= 6.82D-11 DEPred=-7.94D-12 R=-8.59D+00 Trust test=-8.59D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.29742481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 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0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01254 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00001 0.00001 3.13854 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.645004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591583 2.605000 2 9 0 -3.552949 -0.920497 1.743581 3 9 0 -6.929916 -0.948432 -1.487259 4 8 0 -0.781897 0.294438 -1.226473 5 7 0 -2.161078 1.985832 0.795459 6 7 0 1.557130 -1.052889 0.243436 7 7 0 -1.950210 2.721899 -0.316241 8 7 0 -3.767446 3.465803 0.787373 9 7 0 8.635637 0.817333 -1.739868 10 6 0 -1.499678 -0.194211 -0.122501 11 6 0 -0.867834 -1.558410 0.270547 12 6 0 -1.360739 0.809224 1.041917 13 6 0 -2.968095 -0.399475 -0.485021 14 6 0 -0.773100 -2.485065 -0.938223 15 6 0 0.485783 -1.379676 0.890907 16 6 0 -3.928625 -0.755518 0.453821 17 6 0 -3.409837 -0.237362 -1.795167 18 6 0 2.648446 -0.944536 1.073020 19 6 0 -5.262024 -0.945850 0.152858 20 6 0 -4.739053 -0.419165 -2.150586 21 6 0 -3.254324 2.433095 1.428355 22 6 0 2.387835 -1.199221 2.391993 23 6 0 -5.642912 -0.770321 -1.165519 24 6 0 3.942557 -0.573190 0.491525 25 6 0 -2.938451 3.596722 -0.271995 26 6 0 5.117086 -0.565939 1.250343 27 6 0 4.007955 -0.215567 -0.858646 28 6 0 6.324076 -0.208012 0.682072 29 6 0 5.210760 0.143168 -1.437268 30 6 0 6.377883 0.149720 -0.668858 31 6 0 7.623618 0.518268 -1.260320 32 1 0 -1.528113 -1.995593 1.020870 33 1 0 -0.314409 1.100782 1.115802 34 1 0 -1.681971 0.381164 1.986612 35 1 0 -0.089564 -2.061772 -1.669594 36 1 0 -1.750873 -2.614178 -1.399444 37 1 0 -0.400387 -3.461544 -0.634135 38 1 0 -1.004134 1.236149 -1.314531 39 1 0 -2.679870 0.031805 -2.543809 40 1 0 -5.973354 -1.216811 0.917364 41 1 0 -5.075827 -0.292591 -3.168454 42 1 0 -3.625341 1.984676 2.334772 43 1 0 3.061755 -1.176673 3.230773 44 1 0 -3.056522 4.353988 -1.028535 45 1 0 5.093218 -0.849594 2.293156 46 1 0 3.098829 -0.222961 -1.441315 47 1 0 7.227950 -0.206339 1.273779 48 1 0 5.254385 0.419723 -2.480791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.531991 4.239814 6.277808 0.000000 5 N 4.945799 3.359016 6.046696 2.975090 0.000000 6 N 2.557870 5.327370 8.662342 3.073592 4.833593 7 N 5.861004 4.480925 6.296038 2.843597 1.349866 8 N 7.011064 4.494438 5.887329 4.798608 2.184217 9 N 9.332588 12.795160 15.667425 9.446002 11.151786 10 C 3.792983 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128355 6.341198 2.383590 3.809155 12 C 3.549674 2.879244 6.364104 2.397010 1.444192 13 C 4.968296 2.362242 4.123332 2.410545 2.824994 14 C 3.953201 4.167434 6.369385 2.794424 4.992099 15 C 1.745063 4.153223 7.799631 2.982109 4.282712 16 C 5.203664 1.353452 3.579491 3.718561 3.279625 17 C 6.194914 3.606923 3.604356 2.740857 3.635015 18 C 2.534962 6.237591 9.914640 4.311610 5.638760 19 C 6.511299 2.334947 2.339200 4.848960 4.315502 20 C 7.345606 4.101550 2.349470 4.125809 4.594469 21 C 5.787837 3.381586 5.783210 4.211278 1.340071 22 C 1.711849 5.982562 10.096137 5.037015 5.778070 23 C 7.454661 3.585158 1.338515 4.976635 4.854378 24 C 3.973771 7.607291 11.057444 5.101447 6.625355 25 C 6.977932 4.984518 6.169853 4.057934 2.082963 26 C 4.699757 8.691289 12.360058 6.455453 7.725938 27 C 4.959939 8.027190 10.980404 4.830950 6.755678 28 C 6.070184 9.959420 13.450744 7.374947 8.764909 29 C 6.275322 9.383591 12.189754 5.998271 7.919878 30 C 6.752024 10.275537 13.378089 7.182920 8.856037 31 C 8.175699 11.662294 14.629014 8.408562 10.105455 32 H 2.792026 2.403768 6.047044 3.294182 4.037721 33 H 3.250889 3.868826 7.398659 2.520910 2.072708 34 H 3.180722 2.292149 6.432460 3.337899 2.055078 35 H 4.378758 4.994728 6.932762 2.495478 5.172113 36 H 4.823068 3.999330 5.441039 3.070648 5.113312 37 H 3.908756 4.695647 7.048284 3.821494 5.900650 38 H 5.136553 4.527651 6.318000 0.971577 2.520436 39 H 6.388156 4.477819 4.487767 2.325221 3.903598 40 H 6.927746 2.574645 2.601779 5.816454 4.980486 41 H 8.293885 5.180879 2.587313 4.749077 5.422138 42 H 5.645991 2.965598 5.842197 4.860509 2.124513 43 H 2.444680 6.784664 11.051942 6.066702 6.573444 44 H 7.932828 5.979235 6.582497 4.657579 3.120407 45 H 4.431688 8.663906 12.603851 6.943599 7.931427 46 H 4.881844 7.407852 10.055056 3.920956 6.127686 47 H 6.771003 10.814737 14.443657 8.405932 9.653406 48 H 7.094604 9.859546 12.301064 6.166499 8.256852 6 7 8 9 10 6 N 0.000000 7 N 5.183020 0.000000 8 N 7.004681 2.252489 0.000000 9 N 7.585281 10.849620 12.932047 0.000000 10 C 3.196140 2.957061 4.400721 10.313279 0.000000 11 C 2.477244 4.453864 5.823880 10.000095 1.553948 12 C 3.552322 2.418760 3.593668 10.376220 1.543390 13 C 4.629822 3.287484 4.147086 11.734644 1.526369 14 C 2.979499 5.374469 6.881615 10.003640 2.537978 15 C 1.293751 4.920792 6.448206 8.841264 2.524754 16 C 5.497836 4.074255 4.237545 12.850947 2.558710 17 C 5.430631 3.615931 4.528889 12.091687 2.539367 18 C 1.375108 6.043214 7.790787 6.845654 4.381689 19 C 6.820595 4.963925 4.700963 14.136344 3.846561 20 C 6.765713 4.583530 4.966750 13.438004 3.828483 21 C 6.058565 2.197211 1.319333 12.410459 3.519470 22 C 2.308199 6.444250 7.888267 7.757177 4.737667 23 C 7.342043 5.152953 5.027516 14.378021 4.311169 24 C 2.445797 6.799618 8.708912 5.379375 5.489861 25 C 6.488050 1.320565 1.351530 11.993297 4.057534 26 C 3.731524 7.950518 9.767508 4.820270 6.767899 27 C 2.814647 6.665031 8.758923 4.822746 5.556652 28 C 4.861069 8.834298 10.739964 3.501491 7.865027 29 C 4.195751 7.693247 9.828384 3.503691 6.846343 30 C 5.051556 8.723393 10.772406 2.586546 7.903972 31 C 6.444539 9.869420 11.943088 1.159134 9.221539 32 H 3.318406 4.921459 5.907282 10.901195 2.133795 33 H 2.983619 2.711939 4.198173 9.398858 2.148316 34 H 3.948030 3.294560 3.911826 10.978613 2.193774 35 H 2.718296 5.308209 7.079378 9.188217 2.805300 36 H 4.009933 5.448558 6.768671 10.943982 2.747712 37 H 3.225465 6.382631 7.832364 10.058885 3.485065 38 H 3.771873 2.024622 4.126167 9.658236 1.926766 39 H 5.186277 3.568062 4.906316 11.371195 2.703085 40 H 7.562357 5.763758 5.177819 14.987370 4.705402 41 H 7.497677 5.195359 5.611235 13.830295 4.698548 42 H 6.360699 3.221402 2.146713 12.972932 3.912055 43 H 3.347149 7.273237 8.611665 7.729910 5.745985 44 H 7.220666 2.096426 2.142850 12.236034 4.891909 45 H 4.092261 8.317114 9.970025 5.620735 7.052035 46 H 2.429816 5.952377 8.106773 5.641595 4.783970 47 H 5.825501 9.764291 11.602585 3.480166 8.838622 48 H 4.822831 7.867114 10.067420 3.484239 7.180238 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888266 3.061548 0.000000 15 C 1.499691 2.867705 3.844899 2.480400 0.000000 16 C 3.169648 3.064036 1.389536 3.858297 4.479690 17 C 3.531872 3.652834 1.392085 3.569160 4.867827 18 C 3.658556 4.376095 5.854068 4.257382 2.213509 19 C 4.438241 4.369294 2.442852 4.869300 5.811214 20 C 4.705964 4.807705 2.431211 4.633201 6.121452 21 C 4.792491 2.524273 3.430217 5.995453 5.367912 22 C 3.902427 4.461879 6.132111 4.768149 2.429738 23 C 5.048241 5.069984 2.784825 5.167889 6.493158 24 C 4.915217 5.508081 6.981470 5.285534 3.572004 25 C 5.581863 3.462035 4.001980 6.490049 6.151606 26 C 6.145264 6.625461 8.270995 6.570172 4.715965 27 C 5.181855 5.786641 6.988468 5.292961 4.101436 28 C 7.329154 7.760196 9.367134 7.627596 5.958361 29 C 6.539213 7.055111 8.251963 6.554634 5.483143 30 C 7.503374 7.952860 9.363905 7.625694 6.284008 31 C 8.874734 9.279203 10.659630 8.923487 7.692765 32 H 1.090909 2.809884 2.624661 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157850 2.616020 34 H 2.714709 1.085759 2.893524 4.194755 3.000048 35 H 2.150169 4.148590 3.528794 1.086877 2.711540 36 H 2.164087 4.222810 2.687509 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215681 2.421214 2.687097 3.747321 3.731802 39 H 3.705787 3.898964 2.123131 3.542360 4.879643 40 H 5.157654 5.039499 3.415598 5.665184 6.461245 41 H 5.579985 5.722159 3.413909 5.319242 6.970773 42 H 4.941490 2.860346 3.750651 6.231079 5.504993 43 H 4.934606 5.319147 7.125324 5.813650 3.485945 44 H 6.436957 4.441599 4.785252 7.210743 7.007645 45 H 6.334628 6.780179 8.538479 6.894219 4.845177 46 H 4.521981 5.207648 6.144365 4.512433 3.688531 47 H 8.268996 8.651631 10.348431 8.608272 6.854205 48 H 6.997460 7.504736 8.500786 6.866432 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608858 6.740133 0.000000 19 C 1.380129 2.779812 7.963808 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401714 4.188869 6.810092 4.132193 4.811302 22 C 6.622013 7.215989 1.368383 7.974852 8.487405 23 C 2.358232 2.380572 8.589996 1.383476 1.382255 24 C 7.873384 7.707104 1.466546 9.218345 9.076058 25 C 4.522084 4.152404 7.324309 5.120005 4.785250 26 C 9.082692 9.060437 2.503790 10.443885 10.427433 27 C 8.062470 7.476710 2.472042 9.353553 8.844247 28 C 10.269846 10.044234 3.769026 11.621625 11.421968 29 C 9.376151 8.636411 3.748345 10.648646 9.991187 30 C 10.406920 9.859913 4.259136 11.720194 11.229667 31 C 11.747984 11.072225 5.686527 13.045324 12.430084 32 H 2.760759 3.816062 4.307098 3.974606 4.780523 33 H 4.116629 4.454890 3.600509 5.440116 5.705875 34 H 2.947703 4.203564 4.620026 4.235611 5.206025 35 H 4.577508 3.790574 4.033219 5.596513 4.954519 36 H 3.410544 2.925408 5.315524 4.185826 3.783056 37 H 4.577629 4.560717 4.306401 5.530243 5.511780 38 H 3.955560 2.861757 4.878230 5.004395 4.169973 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627503 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337457 4.694709 7.037948 4.003431 5.209342 43 H 7.533541 8.247659 2.209211 8.877620 9.507126 44 H 5.391196 4.668303 8.064586 5.860734 5.183907 45 H 9.207913 9.454690 2.733981 10.574553 10.798410 46 H 7.297964 6.518294 2.654317 8.542120 7.872354 47 H 11.200139 11.071672 4.642962 12.561958 12.449126 48 H 9.711891 8.716111 4.613208 10.926837 10.034021 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763971 8.793904 0.000000 24 C 7.855603 2.533940 9.729639 0.000000 25 C 2.084465 7.646386 5.213786 8.082042 0.000000 26 C 8.894178 3.025429 11.029765 1.398348 9.194397 27 C 8.061419 3.762847 9.671667 1.398261 7.945455 28 C 9.963841 4.404579 12.121822 2.416877 10.058859 29 C 9.225682 4.943091 10.895434 2.416971 8.927180 30 C 10.118870 5.206624 12.066178 2.792831 9.941499 31 C 11.367724 6.610792 13.329300 4.220242 11.045857 32 H 4.770652 4.224788 4.818003 5.677294 5.910544 33 H 3.242815 3.771048 6.090845 4.616673 3.878310 34 H 2.644686 4.384663 5.191426 5.897575 4.125513 35 H 6.310058 4.835080 5.723775 4.810854 6.487526 36 H 5.977606 5.788437 4.313060 6.336919 6.423142 37 H 6.866265 4.695715 5.916850 5.335809 7.509463 38 H 3.744256 5.583440 5.056321 5.568240 3.225022 39 H 4.676995 7.180474 3.364922 7.309981 4.235166 40 H 4.579963 8.490249 2.155679 9.945898 5.813374 41 H 5.646051 9.351300 2.135780 9.736808 5.299491 42 H 1.077184 6.804319 4.890055 8.198373 3.140979 43 H 7.494797 1.076210 9.760314 2.939980 8.429541 44 H 3.124942 8.495832 5.741665 8.693376 1.076915 45 H 9.011402 2.729671 11.279769 2.155526 9.531916 46 H 7.460040 4.019061 8.763201 2.137852 7.239201 47 H 10.810577 5.065859 13.112107 3.397103 10.963959 48 H 9.577746 5.880656 11.040708 3.397269 9.060611 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801121 6.111393 8.060217 7.485262 8.364349 33 H 5.683063 4.930928 6.780158 6.161386 6.991159 34 H 6.904076 6.389588 8.133003 7.699957 8.489189 35 H 6.154086 4.566812 7.078244 5.745361 6.907970 36 H 7.641042 6.261780 8.679121 7.487905 8.616819 37 H 6.509862 5.479074 7.585267 6.717435 7.680325 38 H 6.877168 5.237971 7.731409 6.311464 7.489419 39 H 8.691687 6.901302 9.567385 7.968618 9.250527 40 H 11.114512 10.187405 12.340981 11.509919 12.527433 41 H 11.112874 9.373166 12.032933 10.440343 11.731628 42 H 9.171240 8.561903 10.321346 9.782439 10.604403 43 H 2.918816 4.306085 4.251697 5.305734 5.288020 44 H 9.808509 8.415256 10.570413 9.286874 10.335049 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306476 3.327105 0.000000 34 H 9.856741 2.570078 1.773805 0.000000 35 H 8.143543 3.051623 4.220277 4.676702 0.000000 36 H 9.884971 2.508026 4.710713 4.521305 1.771462 37 H 8.978622 2.481899 4.887176 4.824643 1.768657 38 H 8.657736 4.021542 2.529933 3.476781 3.440755 39 H 10.394511 4.259557 4.486744 4.652158 3.443400 40 H 13.879137 4.514131 6.118356 4.702424 6.482692 41 H 12.867570 5.747776 6.554955 6.208616 5.499036 42 H 11.900172 4.686922 3.637228 2.543453 6.701523 43 H 6.622185 5.159572 4.588942 5.145651 5.893031 44 H 11.350412 6.844944 4.764526 5.173377 7.097589 45 H 4.571778 6.839155 5.867926 6.892888 6.635812 46 H 4.588670 5.532918 4.465573 5.913688 3.687708 47 H 2.665195 8.940584 7.656416 8.957677 8.102599 48 H 2.666931 8.006102 6.664142 8.250589 5.947576 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922989 4.784952 0.000000 39 H 3.028833 4.587634 2.402012 0.000000 40 H 5.014936 6.205154 5.974238 4.938198 0.000000 41 H 4.424305 6.190701 4.727871 2.497203 4.284116 42 H 6.213490 6.991141 4.555044 5.339305 4.215653 43 H 6.831304 5.669619 6.558426 8.232404 9.326664 44 H 7.099128 8.263967 3.743663 4.595561 6.582419 45 H 7.974374 6.750630 7.385352 9.197499 11.157807 46 H 5.407336 4.835750 4.356533 5.888443 9.426326 47 H 9.672801 8.510466 8.749133 10.620527 13.244717 48 H 7.710221 7.102874 6.418394 7.943983 11.844317 41 42 43 44 45 41 H 0.000000 42 H 6.129874 0.000000 43 H 10.389993 7.450784 0.000000 44 H 5.499776 4.153195 9.282415 0.000000 45 H 11.556336 9.167774 2.261183 10.223950 0.000000 46 H 8.355409 8.021655 4.768580 7.681614 4.279782 47 H 13.081430 11.122957 4.704101 11.483362 2.451528 48 H 10.377551 10.221950 6.322822 9.309064 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477897 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624333 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3676923937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3278594704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3093. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2329 2222. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000389 -0.000003513 -0.000002165 2 9 0.000000186 -0.000003791 -0.000001363 3 9 0.000000478 -0.000000408 -0.000001619 4 8 -0.000000160 0.000001701 0.000000476 5 7 -0.000000597 -0.000001918 0.000002451 6 7 0.000000507 0.000000158 -0.000001281 7 7 -0.000001161 -0.000000376 0.000003713 8 7 -0.000001614 -0.000002646 0.000004570 9 7 -0.000000154 0.000005692 0.000001796 10 6 0.000000042 -0.000000377 -0.000000147 11 6 0.000000543 -0.000000745 -0.000002171 12 6 -0.000000509 -0.000001986 0.000001222 13 6 0.000000264 -0.000000282 -0.000000635 14 6 0.000000928 0.000001024 -0.000003441 15 6 0.000000255 -0.000001105 -0.000001596 16 6 0.000000113 -0.000002099 -0.000001031 17 6 0.000000138 0.000001305 -0.000000496 18 6 0.000000296 -0.000000569 -0.000000935 19 6 0.000000311 -0.000002139 -0.000001532 20 6 0.000000219 0.000001315 -0.000000716 21 6 -0.000001060 -0.000003074 0.000003832 22 6 0.000000315 -0.000002467 -0.000001481 23 6 0.000000279 -0.000000395 -0.000001465 24 6 0.000000194 0.000000730 -0.000000353 25 6 -0.000000953 -0.000000660 0.000005352 26 6 -0.000000030 0.000000058 -0.000000397 27 6 0.000000065 0.000002690 0.000000229 28 6 -0.000000040 0.000001289 0.000000352 29 6 -0.000000060 0.000003992 0.000000690 30 6 -0.000000030 0.000003306 0.000000734 31 6 -0.000000191 0.000004558 0.000001548 32 1 0.000000589 -0.000002067 -0.000002777 33 1 -0.000000557 -0.000001688 0.000001665 34 1 -0.000000305 -0.000003502 0.000000641 35 1 0.000000837 0.000002366 -0.000002800 36 1 0.000001005 0.000001356 -0.000003686 37 1 0.000001276 0.000000769 -0.000004814 38 1 -0.000000400 0.000001472 0.000001849 39 1 0.000000134 0.000002645 0.000000025 40 1 0.000000341 -0.000003494 -0.000001974 41 1 0.000000294 0.000002658 -0.000000574 42 1 -0.000000967 -0.000004720 0.000002847 43 1 0.000000142 -0.000003479 -0.000001376 44 1 -0.000001579 0.000000317 0.000006176 45 1 0.000000129 -0.000001442 -0.000000780 46 1 0.000000138 0.000003223 0.000000035 47 1 -0.000000024 0.000000811 0.000000313 48 1 -0.000000017 0.000005505 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000077 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= -2.86D-11 DEPred=-3.65D-11 R= 7.86D-01 Trust test= 7.86D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.47188794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46264 0.53736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 -0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 -0.00000 0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 -0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 0.00000 1.55874 A2 1.86665 0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 -0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 0.00000 1.94658 A17 1.85426 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 0.00000 -0.00000 1.92197 A19 1.91668 0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 -0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 0.00000 1.89865 A35 1.89595 0.00000 -0.00000 0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 0.00000 2.11866 A38 2.17793 0.00000 -0.00000 0.00000 -0.00000 2.17793 A39 2.07512 0.00000 -0.00000 0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 -0.00000 -0.00000 0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 A44 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 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=-3.522593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591600 2.605002 2 9 0 -3.552945 -0.920472 1.743590 3 9 0 -6.929921 -0.948427 -1.487241 4 8 0 -0.781897 0.294421 -1.226485 5 7 0 -2.161063 1.985833 0.795440 6 7 0 1.557126 -1.052895 0.243439 7 7 0 -1.950200 2.721889 -0.316268 8 7 0 -3.767427 3.465810 0.787350 9 7 0 8.635623 0.817376 -1.739856 10 6 0 -1.499676 -0.194218 -0.122506 11 6 0 -0.867837 -1.558417 0.270550 12 6 0 -1.360727 0.809225 1.041904 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773105 -2.485079 -0.938215 15 6 0 0.485781 -1.379685 0.890910 16 6 0 -3.928624 -0.755506 0.453829 17 6 0 -3.409840 -0.237378 -1.795166 18 6 0 2.648444 -0.944545 1.073023 19 6 0 -5.262025 -0.945834 0.152872 20 6 0 -4.739057 -0.419179 -2.150580 21 6 0 -3.254303 2.433107 1.428339 22 6 0 2.387834 -1.199237 2.391995 23 6 0 -5.642915 -0.770319 -1.165507 24 6 0 3.942553 -0.573192 0.491530 25 6 0 -2.938437 3.596716 -0.272024 26 6 0 5.117090 -0.565988 1.250335 27 6 0 4.007939 -0.215512 -0.858627 28 6 0 6.324077 -0.208049 0.682066 29 6 0 5.210742 0.143234 -1.437247 30 6 0 6.377874 0.149741 -0.668849 31 6 0 7.623606 0.518301 -1.260308 32 1 0 -1.528118 -1.995593 1.020875 33 1 0 -0.314396 1.100780 1.115780 34 1 0 -1.681955 0.381174 1.986604 35 1 0 -0.089567 -2.061793 -1.669588 36 1 0 -1.750878 -2.614191 -1.399437 37 1 0 -0.400396 -3.461558 -0.634122 38 1 0 -1.004133 1.236131 -1.314549 39 1 0 -2.679873 0.031777 -2.543813 40 1 0 -5.973355 -1.216783 0.917383 41 1 0 -5.075833 -0.292615 -3.168448 42 1 0 -3.625316 1.984697 2.334763 43 1 0 3.061754 -1.176688 3.230775 44 1 0 -3.056511 4.353975 -1.028570 45 1 0 5.093229 -0.849691 2.293134 46 1 0 3.098807 -0.222871 -1.441287 47 1 0 7.227959 -0.206413 1.273763 48 1 0 5.254359 0.419835 -2.480758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532001 4.239813 6.277808 0.000000 5 N 4.945811 3.359008 6.046696 2.975089 0.000000 6 N 2.557870 5.327365 8.662341 3.073592 4.833581 7 N 5.861018 4.480916 6.296033 2.843594 1.349866 8 N 7.011074 4.494426 5.887327 4.798607 2.184217 9 N 9.332588 12.795144 15.667419 9.445989 11.151746 10 C 3.792990 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549685 2.879241 6.364105 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410545 2.824993 14 C 3.953196 4.167443 6.369389 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982113 4.282711 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194916 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237585 9.914638 4.311613 5.638752 19 C 6.511298 2.334947 2.339200 4.848959 4.315499 20 C 7.345606 4.101551 2.349470 4.125808 4.594472 21 C 5.787846 3.381577 5.783213 4.211278 1.340071 22 C 1.711849 5.982558 10.096135 5.037023 5.778072 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607283 11.057442 5.101446 6.625337 25 C 6.977945 4.984507 6.169849 4.057932 2.082963 26 C 4.699757 8.691287 12.360059 6.455462 7.725945 27 C 4.959938 8.027171 10.980397 4.830930 6.755623 28 C 6.070184 9.959415 13.450745 7.374952 8.764906 29 C 6.275321 9.383571 12.189747 5.998250 7.919821 30 C 6.752024 10.275524 13.378085 7.182911 8.856004 31 C 8.175699 11.662279 14.629010 8.408552 10.105419 32 H 2.792025 2.403774 6.047039 3.294182 4.037722 33 H 3.250908 3.868825 7.398659 2.520908 2.072708 34 H 3.180728 2.292148 6.432464 3.337899 2.055079 35 H 4.378754 4.994736 6.932769 2.495477 5.172112 36 H 4.823064 3.999343 5.441044 3.070645 5.113312 37 H 3.908747 4.695657 7.048286 3.821494 5.900650 38 H 5.136567 4.527648 6.317997 0.971577 2.520435 39 H 6.388158 4.477819 4.487767 2.325220 3.903603 40 H 6.927743 2.574645 2.601779 5.816454 4.980481 41 H 8.293884 5.180879 2.587313 4.749076 5.422142 42 H 5.645997 2.965591 5.842204 4.860509 2.124513 43 H 2.444681 6.784660 11.051939 6.066711 6.573447 44 H 7.932843 5.979223 6.582489 4.657576 3.120407 45 H 4.431689 8.663911 12.603854 6.943617 7.931459 46 H 4.881841 7.407827 10.055045 3.920917 6.127606 47 H 6.771004 10.814736 14.443659 8.405942 9.653417 48 H 7.094602 9.859521 12.301053 6.166468 8.256774 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585281 10.849581 12.931999 0.000000 10 C 3.196135 2.957059 4.400720 10.313264 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553948 12 C 3.552310 2.418760 3.593668 10.376188 1.543390 13 C 4.629820 3.287479 4.147084 11.734632 1.526369 14 C 2.979503 5.374466 6.881614 10.003649 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497833 4.074247 4.237538 12.850934 2.558710 17 C 5.430629 3.615930 4.528892 12.091680 2.539367 18 C 1.375108 6.043210 7.790779 6.845653 4.381686 19 C 6.820593 4.963917 4.700956 14.136334 3.846561 20 C 6.765711 4.583528 4.966753 13.437999 3.828483 21 C 6.058552 2.197211 1.319333 12.410414 3.519471 22 C 2.308199 6.444258 7.888269 7.757176 4.737669 23 C 7.342041 5.152948 5.027514 14.378014 4.311168 24 C 2.445797 6.799605 8.708894 5.379374 5.489855 25 C 6.488041 1.320565 1.351530 11.993253 4.057533 26 C 3.731522 7.950532 9.767517 4.820271 6.767902 27 C 2.814648 6.664976 8.758864 4.822746 5.556631 28 C 4.861067 8.834301 10.739962 3.501492 7.865026 29 C 4.195752 7.693188 9.828319 3.503691 6.846322 30 C 5.051555 8.723363 10.772370 2.586546 7.903960 31 C 6.444539 9.869385 11.943045 1.159134 9.221526 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983603 2.711939 4.198173 9.398819 2.148316 34 H 3.948016 3.294560 3.911826 10.978579 2.193774 35 H 2.718299 5.308206 7.079378 9.188226 2.805300 36 H 4.009936 5.448553 6.768671 10.943991 2.747713 37 H 3.225472 6.382628 7.832363 10.058905 3.485065 38 H 3.771872 2.024619 4.126165 9.658216 1.926766 39 H 5.186275 3.568065 4.906323 11.371190 2.703085 40 H 7.562354 5.763749 5.177808 14.987359 4.705402 41 H 7.497677 5.195359 5.611241 13.830292 4.698548 42 H 6.360685 3.221403 2.146713 12.972886 3.912056 43 H 3.347148 7.273246 8.611668 7.729908 5.745988 44 H 7.220658 2.096426 2.142850 12.235989 4.891906 45 H 4.092257 8.317155 9.970064 5.620736 7.052047 46 H 2.429819 5.952289 8.106686 5.641594 4.783936 47 H 5.825499 9.764310 11.602600 3.480167 8.838627 48 H 4.822833 7.867029 10.067329 3.484238 7.180209 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858304 4.479689 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376086 5.854066 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869306 5.811213 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367909 22 C 3.902427 4.461880 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167892 6.493157 24 C 4.915216 5.508064 6.981466 5.285538 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145262 6.625464 8.270997 6.570165 4.715964 27 C 5.181856 5.786595 6.988453 5.292982 4.101436 28 C 7.329152 7.760190 9.367133 7.627593 5.958360 29 C 6.539213 7.055065 8.251948 6.554654 5.483143 30 C 7.503373 7.952832 9.363897 7.625703 6.284008 31 C 8.874733 9.279173 10.659620 8.923497 7.692765 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157847 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000042 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747320 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879642 40 H 5.157656 5.039498 3.415598 5.665193 6.461243 41 H 5.579981 5.722161 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750654 6.231082 5.504988 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785246 7.210740 7.007645 45 H 6.334624 6.780202 8.538488 6.894200 4.845174 46 H 4.521983 5.207581 6.144341 4.512468 3.688532 47 H 8.268994 8.651636 10.348434 8.608263 6.854204 48 H 6.997462 7.504675 8.500764 6.866462 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188875 6.810081 4.132191 4.811309 22 C 6.622011 7.215990 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707102 1.466545 9.218340 9.076057 25 C 4.522076 4.152405 7.324305 5.119996 4.785250 26 C 9.082692 9.060441 2.503789 10.443885 10.427436 27 C 8.062455 7.476699 2.472041 9.353541 8.844239 28 C 10.269844 10.044236 3.769026 11.621623 11.421970 29 C 9.376136 8.636400 3.748345 10.648633 9.991179 30 C 10.406911 9.859908 4.259135 11.720186 11.229664 31 C 11.747973 11.072219 5.686527 13.045315 12.430080 32 H 2.760759 3.816056 4.307098 3.974604 4.780516 33 H 4.116628 4.454891 3.600500 5.440115 5.705875 34 H 2.947705 4.203568 4.620012 4.235613 5.206028 35 H 4.577516 3.790576 4.033220 5.596521 4.954522 36 H 3.410555 2.925404 5.315525 4.185836 3.783055 37 H 4.577636 4.560714 4.306405 5.530249 5.511778 38 H 3.955557 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694717 7.037934 4.003432 5.209351 43 H 7.533539 8.247661 2.209210 8.877616 9.507126 44 H 5.391186 4.668301 8.064584 5.860723 5.183904 45 H 9.207918 9.454698 2.733980 10.574557 10.798416 46 H 7.297942 6.518276 2.654316 8.542103 7.872340 47 H 11.200140 11.071677 4.642962 12.561959 12.449131 48 H 9.711870 8.716095 4.613208 10.926820 10.034009 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855583 2.533940 9.729636 0.000000 25 C 2.084465 7.646393 5.213781 8.082027 0.000000 26 C 8.894182 3.025431 11.029766 1.398348 9.194411 27 C 8.061362 3.762845 9.671658 1.398261 7.945397 28 C 9.963835 4.404579 12.121822 2.416877 10.058861 29 C 9.225621 4.943089 10.895425 2.416971 8.927116 30 C 10.118833 5.206623 12.066174 2.792830 9.941466 31 C 11.367682 6.610791 13.329295 4.220242 11.045818 32 H 4.770653 4.224789 4.817999 5.677295 5.910543 33 H 3.242814 3.771053 6.090845 4.616652 3.878310 34 H 2.644687 4.384658 5.191430 5.897555 4.125513 35 H 6.310058 4.835078 5.723781 4.810858 6.487524 36 H 5.977610 5.788436 4.313065 6.336923 6.423139 37 H 6.866266 4.695712 5.916852 5.335818 7.509461 38 H 3.744256 5.583451 5.056318 5.568237 3.225020 39 H 4.677003 7.180477 3.364922 7.309980 4.235172 40 H 4.579958 8.490245 2.155678 9.945892 5.813363 41 H 5.646060 9.351300 2.135780 9.736809 5.299494 42 H 1.077184 6.804313 4.890062 8.198350 3.140979 43 H 7.494796 1.076210 9.760312 2.939980 8.429548 44 H 3.124942 8.495841 5.741657 8.693363 1.076915 45 H 9.011434 2.729674 11.279774 2.155525 9.531959 46 H 7.459958 4.019057 8.763187 2.137852 7.239111 47 H 10.810586 5.065861 13.112109 3.397103 10.963980 48 H 9.577664 5.880653 11.040695 3.397269 9.060518 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683067 4.930871 6.780152 6.161330 6.991126 34 H 6.904073 6.389544 8.132992 7.699912 8.489160 35 H 6.154077 4.566834 7.078240 5.745381 6.907978 36 H 7.641035 6.261798 8.679117 7.487922 8.616826 37 H 6.509851 5.479109 7.585263 6.717471 7.680341 38 H 6.877182 5.237938 7.731416 6.311430 7.489406 39 H 8.691692 6.901292 9.567389 7.968608 9.250524 40 H 11.114511 10.187393 12.340978 11.509906 12.527424 41 H 11.112878 9.373160 12.032937 10.440338 11.731627 42 H 9.171240 8.561848 10.321336 9.782380 10.604365 43 H 2.918819 4.306081 4.251698 5.305730 5.288018 44 H 9.808526 8.415197 10.570420 9.286809 10.335018 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306440 3.327110 0.000000 34 H 9.856708 2.570082 1.773806 0.000000 35 H 8.143551 3.051623 4.220272 4.676701 0.000000 36 H 9.884979 2.508026 4.710712 4.521309 1.771463 37 H 8.978641 2.481899 4.887175 4.824644 1.768657 38 H 8.657719 4.021543 2.529932 3.476781 3.440754 39 H 10.394506 4.259550 4.486745 4.652161 3.443398 40 H 13.879127 4.514131 6.118355 4.702426 6.482701 41 H 12.867569 5.747768 6.554956 6.208620 5.499038 42 H 11.900130 4.686923 3.637227 2.543453 6.701524 43 H 6.622183 5.159573 4.588948 5.145645 5.893029 44 H 11.350374 6.844942 4.764527 5.173377 7.097587 45 H 4.571778 6.839151 5.867956 6.892903 6.635792 46 H 4.588670 5.532922 4.465489 5.913628 3.687748 47 H 2.665195 8.940582 7.656424 8.957676 8.102588 48 H 2.666931 8.006106 6.664068 8.250532 5.947607 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028823 4.587627 2.402013 0.000000 40 H 5.014948 6.205163 5.974234 4.938198 0.000000 41 H 4.424301 6.190696 4.727870 2.497203 4.284116 42 H 6.213496 6.991143 4.555044 5.339313 4.215652 43 H 6.831303 5.669616 6.558437 8.232408 9.326659 44 H 7.099123 8.263963 3.743660 4.595565 6.582405 45 H 7.974356 6.750600 7.385382 9.197509 11.157810 46 H 5.407366 4.835807 4.356474 5.888425 9.426309 47 H 9.672792 8.510452 8.749150 10.620534 13.244717 48 H 7.710248 7.102925 6.418342 7.943967 11.844300 41 42 43 44 45 41 H 0.000000 42 H 6.129884 0.000000 43 H 10.389993 7.450778 0.000000 44 H 5.499776 4.153195 9.282425 0.000000 45 H 11.556343 9.167798 2.261192 10.223998 0.000000 46 H 8.355399 8.021580 4.768574 7.681522 4.279781 47 H 13.081436 11.122961 4.704104 11.483388 2.451529 48 H 10.377542 10.221872 6.322817 9.308967 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684753670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286424346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3198 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2289 1668. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000394 -0.000003483 -0.000002048 2 9 0.000000191 -0.000003786 -0.000001396 3 9 0.000000403 -0.000000415 -0.000001658 4 8 -0.000000053 0.000001443 0.000000518 5 7 -0.000000994 -0.000001920 0.000003015 6 7 0.000000284 0.000000205 -0.000001273 7 7 -0.000000921 -0.000000318 0.000003876 8 7 -0.000001352 -0.000002646 0.000004951 9 7 -0.000000267 0.000005626 0.000001914 10 6 0.000000020 -0.000000387 -0.000000197 11 6 0.000000485 -0.000000706 -0.000002152 12 6 -0.000000419 -0.000001998 0.000001223 13 6 0.000000120 -0.000000405 -0.000000592 14 6 0.000000942 0.000001076 -0.000003451 15 6 0.000000470 -0.000001056 -0.000001812 16 6 0.000000196 -0.000002079 -0.000001244 17 6 0.000000192 0.000001311 -0.000000369 18 6 0.000000149 -0.000000598 -0.000001071 19 6 0.000000323 -0.000002148 -0.000001541 20 6 0.000000251 0.000001335 -0.000000763 21 6 -0.000000963 -0.000003216 0.000003364 22 6 0.000000217 -0.000002533 -0.000001297 23 6 0.000000312 -0.000000417 -0.000001273 24 6 0.000000180 0.000000753 -0.000000419 25 6 -0.000001389 -0.000000590 0.000005084 26 6 0.000000127 0.000000096 -0.000000275 27 6 0.000000102 0.000002698 0.000000056 28 6 0.000000009 0.000001362 0.000000239 29 6 0.000000051 0.000003960 0.000000716 30 6 -0.000000065 0.000003296 0.000000770 31 6 -0.000000140 0.000004602 0.000001396 32 1 0.000000622 -0.000002027 -0.000002790 33 1 -0.000000506 -0.000001711 0.000001707 34 1 -0.000000299 -0.000003434 0.000000554 35 1 0.000000816 0.000002344 -0.000002786 36 1 0.000001011 0.000001356 -0.000003693 37 1 0.000001273 0.000000753 -0.000004816 38 1 -0.000000409 0.000001529 0.000001840 39 1 0.000000120 0.000002656 0.000000014 40 1 0.000000352 -0.000003500 -0.000001988 41 1 0.000000271 0.000002668 -0.000000615 42 1 -0.000000886 -0.000004631 0.000002670 43 1 0.000000183 -0.000003493 -0.000001320 44 1 -0.000001565 0.000000364 0.000006150 45 1 0.000000116 -0.000001409 -0.000000717 46 1 0.000000127 0.000003185 0.000000046 47 1 -0.000000052 0.000000831 0.000000338 48 1 -0.000000032 0.000005457 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006150 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000024 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= -4.23D-11 DEPred=-3.52D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.73827242D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 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 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.125203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591593 2.605001 2 9 0 -3.552947 -0.920480 1.743586 3 9 0 -6.929919 -0.948430 -1.487249 4 8 0 -0.781897 0.294430 -1.226480 5 7 0 -2.161070 1.985833 0.795449 6 7 0 1.557128 -1.052892 0.243437 7 7 0 -1.950207 2.721894 -0.316256 8 7 0 -3.767438 3.465805 0.787361 9 7 0 8.635630 0.817355 -1.739862 10 6 0 -1.499677 -0.194214 -0.122504 11 6 0 -0.867836 -1.558413 0.270548 12 6 0 -1.360733 0.809225 1.041910 13 6 0 -2.968094 -0.399476 -0.485020 14 6 0 -0.773103 -2.485072 -0.938219 15 6 0 0.485782 -1.379681 0.890908 16 6 0 -3.928625 -0.755509 0.453826 17 6 0 -3.409838 -0.237372 -1.795167 18 6 0 2.648445 -0.944541 1.073021 19 6 0 -5.262024 -0.945840 0.152866 20 6 0 -4.739055 -0.419174 -2.150583 21 6 0 -3.254313 2.433101 1.428347 22 6 0 2.387835 -1.199229 2.391994 23 6 0 -5.642913 -0.770320 -1.165512 24 6 0 3.942555 -0.573192 0.491528 25 6 0 -2.938446 3.596718 -0.272010 26 6 0 5.117089 -0.565966 1.250339 27 6 0 4.007947 -0.215537 -0.858636 28 6 0 6.324077 -0.208034 0.682068 29 6 0 5.210751 0.143204 -1.437256 30 6 0 6.377879 0.149731 -0.668853 31 6 0 7.623612 0.518285 -1.260313 32 1 0 -1.528116 -1.995592 1.020872 33 1 0 -0.314402 1.100782 1.115789 34 1 0 -1.681961 0.381170 1.986608 35 1 0 -0.089566 -2.061783 -1.669591 36 1 0 -1.750876 -2.614184 -1.399441 37 1 0 -0.400392 -3.461551 -0.634128 38 1 0 -1.004134 1.236140 -1.314541 39 1 0 -2.679871 0.031788 -2.543812 40 1 0 -5.973354 -1.216793 0.917375 41 1 0 -5.075830 -0.292607 -3.168451 42 1 0 -3.625327 1.984686 2.334768 43 1 0 3.061754 -1.176681 3.230774 44 1 0 -3.056520 4.353980 -1.028554 45 1 0 5.093225 -0.849649 2.293144 46 1 0 3.098817 -0.222911 -1.441300 47 1 0 7.227956 -0.206382 1.273770 48 1 0 5.254372 0.419785 -2.480773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.531997 4.239813 6.277808 0.000000 5 N 4.945806 3.359008 6.046695 2.975090 0.000000 6 N 2.557870 5.327368 8.662341 3.073593 4.833588 7 N 5.861013 4.480916 6.296033 2.843596 1.349866 8 N 7.011070 4.494426 5.887326 4.798607 2.184216 9 N 9.332588 12.795151 15.667422 9.445996 11.151766 10 C 3.792987 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809155 12 C 3.549681 2.879241 6.364105 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953198 4.167440 6.369386 2.794423 4.992098 15 C 1.745063 4.153223 7.799630 2.982112 4.282712 16 C 5.203664 1.353452 3.579491 3.718561 3.279621 17 C 6.194915 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237588 9.914638 4.311613 5.638757 19 C 6.511298 2.334947 2.339200 4.848959 4.315499 20 C 7.345606 4.101550 2.349470 4.125808 4.594471 21 C 5.787843 3.381577 5.783211 4.211278 1.340071 22 C 1.711849 5.982560 10.096136 5.037020 5.778072 23 C 7.454660 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607287 11.057443 5.101448 6.625347 25 C 6.977940 4.984508 6.169849 4.057933 2.082963 26 C 4.699757 8.691288 12.360059 6.455459 7.725944 27 C 4.959939 8.027180 10.980400 4.830940 6.755649 28 C 6.070184 9.959418 13.450745 7.374951 8.764909 29 C 6.275321 9.383580 12.189751 5.998260 7.919848 30 C 6.752024 10.275530 13.378087 7.182916 8.856021 31 C 8.175699 11.662286 14.629012 8.408557 10.105437 32 H 2.792026 2.403773 6.047040 3.294182 4.037721 33 H 3.250901 3.868825 7.398658 2.520909 2.072708 34 H 3.180725 2.292147 6.432463 3.337899 2.055078 35 H 4.378756 4.994734 6.932765 2.495478 5.172112 36 H 4.823065 3.999339 5.441041 3.070646 5.113311 37 H 3.908751 4.695655 7.048284 3.821494 5.900650 38 H 5.136562 4.527648 6.317998 0.971577 2.520436 39 H 6.388157 4.477819 4.487767 2.325221 3.903602 40 H 6.927744 2.574645 2.601779 5.816454 4.980481 41 H 8.293884 5.180879 2.587313 4.749076 5.422141 42 H 5.645994 2.965590 5.842201 4.860509 2.124512 43 H 2.444681 6.784662 11.051940 6.066707 6.573446 44 H 7.932838 5.979224 6.582490 4.657578 3.120407 45 H 4.431688 8.663909 12.603853 6.943610 7.931446 46 H 4.881843 7.407838 10.055050 3.920935 6.127643 47 H 6.771003 10.814736 14.443659 8.405939 9.653414 48 H 7.094603 9.859533 12.301059 6.166483 8.256811 6 7 8 9 10 6 N 0.000000 7 N 5.183017 0.000000 8 N 7.004676 2.252489 0.000000 9 N 7.585281 10.849602 12.932024 0.000000 10 C 3.196138 2.957060 4.400720 10.313271 0.000000 11 C 2.477244 4.453863 5.823879 10.000094 1.553948 12 C 3.552316 2.418760 3.593668 10.376203 1.543390 13 C 4.629821 3.287480 4.147084 11.734638 1.526369 14 C 2.979501 5.374468 6.881614 10.003645 2.537978 15 C 1.293751 4.920793 6.448204 8.841263 2.524754 16 C 5.497835 4.074248 4.237538 12.850940 2.558710 17 C 5.430630 3.615931 4.528891 12.091684 2.539367 18 C 1.375108 6.043214 7.790784 6.845653 4.381688 19 C 6.820594 4.963918 4.700956 14.136339 3.846561 20 C 6.765712 4.583529 4.966752 13.438002 3.828483 21 C 6.058559 2.197211 1.319333 12.410437 3.519470 22 C 2.308199 6.444255 7.888268 7.757177 4.737668 23 C 7.342042 5.152948 5.027513 14.378017 4.311168 24 C 2.445797 6.799614 8.708904 5.379374 5.489859 25 C 6.488047 1.320565 1.351530 11.993277 4.057533 26 C 3.731523 7.950529 9.767515 4.820271 6.767901 27 C 2.814647 6.665003 8.758892 4.822746 5.556641 28 C 4.861068 8.834302 10.739966 3.501492 7.865027 29 C 4.195752 7.693217 9.828351 3.503691 6.846332 30 C 5.051556 8.723380 10.772389 2.586546 7.903966 31 C 6.444539 9.869404 11.943068 1.159134 9.221532 32 H 3.318406 4.921458 5.907280 10.901195 2.133795 33 H 2.983612 2.711939 4.198173 9.398837 2.148316 34 H 3.948022 3.294560 3.911826 10.978594 2.193774 35 H 2.718297 5.308207 7.079378 9.188222 2.805300 36 H 4.009934 5.448555 6.768670 10.943987 2.747713 37 H 3.225468 6.382629 7.832362 10.058895 3.485065 38 H 3.771874 2.024621 4.126166 9.658226 1.926766 39 H 5.186276 3.568065 4.906322 11.371193 2.703085 40 H 7.562356 5.763751 5.177808 14.987364 4.705402 41 H 7.497677 5.195359 5.611239 13.830294 4.698548 42 H 6.360691 3.221403 2.146713 12.972908 3.912056 43 H 3.347149 7.273243 8.611667 7.729909 5.745987 44 H 7.220663 2.096426 2.142850 12.236014 4.891907 45 H 4.092259 8.317139 9.970049 5.620736 7.052042 46 H 2.429818 5.952331 8.106727 5.641594 4.783952 47 H 5.825500 9.764305 11.602596 3.480167 8.838625 48 H 4.822832 7.867070 10.067373 3.484238 7.180223 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888266 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858302 4.479690 17 C 3.531870 3.652835 1.392085 3.569158 4.867826 18 C 3.658556 4.376091 5.854068 4.257383 2.213509 19 C 4.438242 4.369294 2.442852 4.869304 5.811214 20 C 4.705962 4.807706 2.431211 4.633199 6.121451 21 C 4.792490 2.524273 3.430217 5.995454 5.367910 22 C 3.902427 4.461880 6.132112 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167890 6.493157 24 C 4.915217 5.508072 6.981468 5.285536 3.572003 25 C 5.581862 3.462035 4.001977 6.490047 6.151607 26 C 6.145263 6.625463 8.270996 6.570168 4.715965 27 C 5.181856 5.786616 6.988460 5.292973 4.101436 28 C 7.329153 7.760193 9.367134 7.627594 5.958360 29 C 6.539213 7.055086 8.251955 6.554645 5.483143 30 C 7.503373 7.952845 9.363901 7.625699 6.284008 31 C 8.874733 9.279188 10.659625 8.923492 7.692765 32 H 1.090909 2.809886 2.624660 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157849 2.616021 34 H 2.714709 1.085759 2.893526 4.194756 3.000044 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731806 39 H 3.705784 3.898966 2.123131 3.542355 4.879642 40 H 5.157655 5.039498 3.415598 5.665190 6.461244 41 H 5.579982 5.722161 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750652 6.231080 5.504990 43 H 4.934606 5.319148 7.125325 5.813649 3.485945 44 H 6.436956 4.441599 4.785247 7.210741 7.007646 45 H 6.334625 6.780193 8.538484 6.894208 4.845175 46 H 4.521983 5.207612 6.144352 4.512453 3.688531 47 H 8.268995 8.651635 10.348433 8.608267 6.854204 48 H 6.997461 7.504703 8.500775 6.866449 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608857 6.740133 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188873 6.810087 4.132190 4.811307 22 C 6.622012 7.215989 1.368383 7.974851 8.487405 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873381 7.707103 1.466546 9.218343 9.076058 25 C 4.522077 4.152405 7.324309 5.119997 4.785250 26 C 9.082692 9.060440 2.503790 10.443885 10.427434 27 C 8.062462 7.476704 2.472042 9.353547 8.844243 28 C 10.269845 10.044235 3.769026 11.621625 11.421969 29 C 9.376143 8.636405 3.748345 10.648639 9.991183 30 C 10.406915 9.859911 4.259135 11.720190 11.229666 31 C 11.747978 11.072222 5.686527 13.045319 12.430082 32 H 2.760759 3.816058 4.307098 3.974605 4.780518 33 H 4.116628 4.454891 3.600506 5.440115 5.705875 34 H 2.947704 4.203567 4.620018 4.235613 5.206027 35 H 4.577513 3.790574 4.033219 5.596517 4.954519 36 H 3.410551 2.925404 5.315525 4.185832 3.783054 37 H 4.577634 4.560714 4.306403 5.530247 5.511777 38 H 3.955557 2.861756 4.878233 5.004393 4.169971 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627501 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337455 4.694714 7.037940 4.003430 5.209348 43 H 7.533540 8.247660 2.209211 8.877617 9.507126 44 H 5.391187 4.668302 8.064587 5.860724 5.183905 45 H 9.207916 9.454694 2.733981 10.574555 10.798414 46 H 7.297952 6.518284 2.654316 8.542111 7.872347 47 H 11.200140 11.071675 4.642962 12.561959 12.449129 48 H 9.711880 8.716103 4.613208 10.926828 10.034015 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763972 8.793903 0.000000 24 C 7.855593 2.533940 9.729637 0.000000 25 C 2.084465 7.646391 5.213781 8.082037 0.000000 26 C 8.894182 3.025430 11.029766 1.398348 9.194408 27 C 8.061389 3.762846 9.671662 1.398261 7.945426 28 C 9.963839 4.404579 12.121822 2.416877 10.058864 29 C 9.225650 4.943090 10.895430 2.416971 8.927148 30 C 10.118851 5.206624 12.066176 2.792830 9.941484 31 C 11.367703 6.610791 13.329297 4.220242 11.045839 32 H 4.770652 4.224789 4.818000 5.677295 5.910543 33 H 3.242814 3.771052 6.090845 4.616663 3.878310 34 H 2.644687 4.384659 5.191429 5.897564 4.125513 35 H 6.310058 4.835079 5.723778 4.810856 6.487525 36 H 5.977608 5.788437 4.313062 6.336921 6.423140 37 H 6.866265 4.695713 5.916850 5.335814 7.509462 38 H 3.744257 5.583447 5.056319 5.568240 3.225021 39 H 4.677001 7.180475 3.364923 7.309981 4.235171 40 H 4.579957 8.490247 2.155678 9.945895 5.813364 41 H 5.646058 9.351300 2.135780 9.736809 5.299494 42 H 1.077184 6.804315 4.890059 8.198361 3.140979 43 H 7.494796 1.076210 9.760312 2.939980 8.429545 44 H 3.124942 8.495839 5.741659 8.693372 1.076915 45 H 9.011421 2.729673 11.279772 2.155525 9.531942 46 H 7.459996 4.019059 8.763194 2.137852 7.239154 47 H 10.810584 5.065860 13.112108 3.397103 10.963974 48 H 9.577702 5.880655 11.040701 3.397269 9.060563 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111394 8.060216 7.485264 8.364349 33 H 5.683067 4.930897 6.780156 6.161356 6.991142 34 H 6.904074 6.389564 8.132997 7.699932 8.489173 35 H 6.154081 4.566824 7.078242 5.745372 6.907975 36 H 7.641038 6.261790 8.679119 7.487915 8.616823 37 H 6.509856 5.479093 7.585264 6.717454 7.680333 38 H 6.877178 5.237955 7.731414 6.311447 7.489414 39 H 8.691690 6.901297 9.567388 7.968613 9.250525 40 H 11.114512 10.187399 12.340980 11.509912 12.527429 41 H 11.112877 9.373163 12.032935 10.440340 11.731628 42 H 9.171241 8.561874 10.321341 9.782408 10.604383 43 H 2.918818 4.306083 4.251697 5.305732 5.288019 44 H 9.808522 8.415227 10.570421 9.286842 10.335036 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306457 3.327108 0.000000 34 H 9.856723 2.570080 1.773805 0.000000 35 H 8.143548 3.051623 4.220274 4.676701 0.000000 36 H 9.884975 2.508026 4.710713 4.521307 1.771463 37 H 8.978632 2.481899 4.887176 4.824643 1.768657 38 H 8.657728 4.021543 2.529933 3.476781 3.440754 39 H 10.394509 4.259552 4.486745 4.652160 3.443397 40 H 13.879132 4.514131 6.118355 4.702425 6.482697 41 H 12.867570 5.747770 6.554956 6.208619 5.499036 42 H 11.900150 4.686922 3.637227 2.543453 6.701523 43 H 6.622184 5.159573 4.588946 5.145647 5.893030 44 H 11.350396 6.844942 4.764526 5.173377 7.097588 45 H 4.571778 6.839153 5.867944 6.892897 6.635801 46 H 4.588670 5.532920 4.465527 5.913654 3.687730 47 H 2.665194 8.940583 7.656422 8.957677 8.102593 48 H 2.666931 8.006105 6.664102 8.250557 5.947593 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028825 4.587628 2.402013 0.000000 40 H 5.014943 6.205160 5.974235 4.938198 0.000000 41 H 4.424301 6.190696 4.727870 2.497203 4.284116 42 H 6.213493 6.991141 4.555045 5.339311 4.215650 43 H 6.831304 5.669617 6.558433 8.232406 9.326661 44 H 7.099125 8.263965 3.743662 4.595565 6.582407 45 H 7.974364 6.750613 7.385370 9.197505 11.157809 46 H 5.407353 4.835781 4.356502 5.888433 9.426317 47 H 9.672796 8.510458 8.749144 10.620532 13.244717 48 H 7.710237 7.102902 6.418367 7.943975 11.844308 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389993 7.450780 0.000000 44 H 5.499777 4.153195 9.282422 0.000000 45 H 11.556340 9.167788 2.261188 10.223980 0.000000 46 H 8.355404 8.021614 4.768577 7.681567 4.279781 47 H 13.081434 11.122960 4.704103 11.483381 2.451529 48 H 10.377547 10.221908 6.322819 9.309014 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891832 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3681315850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3282986554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2794 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000343 -0.000003387 -0.000002116 2 9 0.000000174 -0.000003806 -0.000001373 3 9 0.000000427 -0.000000415 -0.000001644 4 8 -0.000000076 0.000001535 0.000000517 5 7 -0.000000612 -0.000001941 0.000002649 6 7 0.000000401 0.000000246 -0.000001231 7 7 -0.000001122 -0.000000222 0.000003896 8 7 -0.000001404 -0.000002388 0.000004746 9 7 -0.000000148 0.000005681 0.000001837 10 6 0.000000038 -0.000000362 -0.000000191 11 6 0.000000550 -0.000000718 -0.000002133 12 6 -0.000000403 -0.000002000 0.000001232 13 6 0.000000191 -0.000000359 -0.000000642 14 6 0.000000928 0.000001040 -0.000003447 15 6 0.000000314 -0.000001180 -0.000001717 16 6 0.000000182 -0.000002104 -0.000001106 17 6 0.000000133 0.000001310 -0.000000469 18 6 0.000000314 -0.000000525 -0.000000961 19 6 0.000000279 -0.000002148 -0.000001533 20 6 0.000000251 0.000001328 -0.000000742 21 6 -0.000001108 -0.000003224 0.000003522 22 6 0.000000290 -0.000002574 -0.000001502 23 6 0.000000312 -0.000000391 -0.000001396 24 6 0.000000128 0.000000736 -0.000000376 25 6 -0.000001236 -0.000000799 0.000005143 26 6 0.000000039 0.000000070 -0.000000363 27 6 0.000000090 0.000002697 0.000000174 28 6 -0.000000019 0.000001323 0.000000282 29 6 -0.000000008 0.000003973 0.000000705 30 6 -0.000000009 0.000003299 0.000000774 31 6 -0.000000266 0.000004554 0.000001492 32 1 0.000000611 -0.000002023 -0.000002793 33 1 -0.000000533 -0.000001706 0.000001694 34 1 -0.000000304 -0.000003478 0.000000618 35 1 0.000000833 0.000002356 -0.000002805 36 1 0.000001008 0.000001353 -0.000003695 37 1 0.000001273 0.000000763 -0.000004817 38 1 -0.000000415 0.000001479 0.000001870 39 1 0.000000117 0.000002647 0.000000031 40 1 0.000000336 -0.000003500 -0.000001967 41 1 0.000000287 0.000002660 -0.000000577 42 1 -0.000000960 -0.000004712 0.000002846 43 1 0.000000169 -0.000003497 -0.000001344 44 1 -0.000001571 0.000000324 0.000006200 45 1 0.000000124 -0.000001428 -0.000000745 46 1 0.000000140 0.000003211 0.000000037 47 1 -0.000000053 0.000000815 0.000000326 48 1 -0.000000033 0.000005488 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000038 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= -4.55D-13 DEPred=-2.13D-12 R= 2.14D-01 Trust test= 2.14D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.39815373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 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0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.356310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591611 2.605003 2 9 0 -3.552943 -0.920455 1.743596 3 9 0 -6.929925 -0.948423 -1.487228 4 8 0 -0.781897 0.294408 -1.226493 5 7 0 -2.161052 1.985835 0.795427 6 7 0 1.557124 -1.052899 0.243442 7 7 0 -1.950193 2.721882 -0.316288 8 7 0 -3.767412 3.465815 0.787334 9 7 0 8.635612 0.817406 -1.739847 10 6 0 -1.499674 -0.194223 -0.122509 11 6 0 -0.867839 -1.558423 0.270551 12 6 0 -1.360718 0.809225 1.041895 13 6 0 -2.968094 -0.399480 -0.485018 14 6 0 -0.773109 -2.485090 -0.938209 15 6 0 0.485779 -1.379692 0.890912 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409841 -0.237390 -1.795166 18 6 0 2.648441 -0.944551 1.073025 19 6 0 -5.262026 -0.945822 0.152882 20 6 0 -4.739060 -0.419188 -2.150576 21 6 0 -3.254288 2.433115 1.428329 22 6 0 2.387833 -1.199247 2.391996 23 6 0 -5.642917 -0.770317 -1.165498 24 6 0 3.942549 -0.573193 0.491533 25 6 0 -2.938427 3.596712 -0.272044 26 6 0 5.117093 -0.566022 1.250329 27 6 0 4.007928 -0.215473 -0.858614 28 6 0 6.324078 -0.208076 0.682062 29 6 0 5.210729 0.143282 -1.437232 30 6 0 6.377867 0.149756 -0.668842 31 6 0 7.623597 0.518324 -1.260299 32 1 0 -1.528122 -1.995594 1.020878 33 1 0 -0.314386 1.100778 1.115764 34 1 0 -1.681943 0.381180 1.986599 35 1 0 -0.089569 -2.061808 -1.669584 36 1 0 -1.750882 -2.614200 -1.399432 37 1 0 -0.400403 -3.461568 -0.634112 38 1 0 -1.004132 1.236118 -1.314562 39 1 0 -2.679875 0.031757 -2.543816 40 1 0 -5.973355 -1.216763 0.917396 41 1 0 -5.075838 -0.292632 -3.168444 42 1 0 -3.625298 1.984712 2.334757 43 1 0 3.061753 -1.176698 3.230776 44 1 0 -3.056503 4.353965 -1.028596 45 1 0 5.093238 -0.849761 2.293119 46 1 0 3.098791 -0.222807 -1.441267 47 1 0 7.227965 -0.206467 1.273751 48 1 0 5.254341 0.419915 -2.480735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532008 4.239813 6.277807 0.000000 5 N 4.945818 3.359003 6.046696 2.975089 0.000000 6 N 2.557870 5.327362 8.662340 3.073591 4.833572 7 N 5.861027 4.480909 6.296029 2.843593 1.349866 8 N 7.011080 4.494418 5.887327 4.798606 2.184217 9 N 9.332587 12.795132 15.667416 9.445980 11.151717 10 C 3.792993 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341197 2.383592 3.809154 12 C 3.549691 2.879240 6.364107 2.397009 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824993 14 C 3.953193 4.167450 6.369392 2.794421 4.992098 15 C 1.745062 4.153221 7.799629 2.982116 4.282709 16 C 5.203664 1.353452 3.579491 3.718561 3.279618 17 C 6.194917 3.606923 3.604356 2.740855 3.635020 18 C 2.534962 6.237581 9.914636 4.311615 5.638745 19 C 6.511296 2.334947 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125808 4.594474 21 C 5.787850 3.381571 5.783216 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037029 5.778073 23 C 7.454658 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607276 11.057441 5.101445 6.625324 25 C 6.977953 4.984499 6.169844 4.057931 2.082963 26 C 4.699757 8.691286 12.360060 6.455468 7.725949 27 C 4.959937 8.027158 10.980392 4.830915 6.755584 28 C 6.070184 9.959412 13.450745 7.374955 8.764903 29 C 6.275320 9.383557 12.189742 5.998235 7.919780 30 C 6.752023 10.275514 13.378082 7.182905 8.855981 31 C 8.175698 11.662269 14.629007 8.408544 10.105392 32 H 2.792025 2.403777 6.047036 3.294182 4.037723 33 H 3.250919 3.868825 7.398659 2.520906 2.072708 34 H 3.180730 2.292148 6.432467 3.337899 2.055079 35 H 4.378751 4.994741 6.932774 2.495476 5.172111 36 H 4.823062 3.999353 5.441049 3.070642 5.113313 37 H 3.908742 4.695664 7.048288 3.821493 5.900650 38 H 5.136576 4.527645 6.317995 0.971577 2.520435 39 H 6.388160 4.477819 4.487767 2.325220 3.903607 40 H 6.927741 2.574646 2.601778 5.816454 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422145 42 H 5.645998 2.965586 5.842210 4.860510 2.124513 43 H 2.444682 6.784656 11.051937 6.066716 6.573449 44 H 7.932852 5.979215 6.582482 4.657575 3.120406 45 H 4.431689 8.663914 12.603857 6.943630 7.931481 46 H 4.881840 7.407808 10.055038 3.920890 6.127548 47 H 6.771004 10.814735 14.443661 8.405949 9.653424 48 H 7.094600 9.859504 12.301047 6.166445 8.256718 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004661 2.252489 0.000000 9 N 7.585280 10.849554 12.931966 0.000000 10 C 3.196132 2.957057 4.400719 10.313254 0.000000 11 C 2.477244 4.453861 5.823878 10.000093 1.553948 12 C 3.552300 2.418759 3.593667 10.376164 1.543390 13 C 4.629818 3.287475 4.147083 11.734625 1.526369 14 C 2.979506 5.374464 6.881614 10.003656 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497831 4.074242 4.237533 12.850926 2.558710 17 C 5.430628 3.615929 4.528895 12.091675 2.539366 18 C 1.375108 6.043208 7.790772 6.845653 4.381684 19 C 6.820591 4.963911 4.700951 14.136327 3.846561 20 C 6.765711 4.583526 4.966756 13.437996 3.828483 21 C 6.058542 2.197211 1.319333 12.410382 3.519471 22 C 2.308199 6.444263 7.888269 7.757175 4.737671 23 C 7.342040 5.152944 5.027513 14.378009 4.311168 24 C 2.445797 6.799595 8.708880 5.379374 5.489851 25 C 6.488034 1.320565 1.351530 11.993222 4.057531 26 C 3.731521 7.950542 9.767523 4.820271 6.767904 27 C 2.814649 6.664936 8.758821 4.822745 5.556616 28 C 4.861066 8.834303 10.739960 3.501492 7.865026 29 C 4.195753 7.693146 9.828273 3.503690 6.846307 30 C 5.051555 8.723342 10.772344 2.586546 7.903952 31 C 6.444538 9.869360 11.943015 1.159134 9.221517 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983591 2.711940 4.198173 9.398791 2.148315 34 H 3.948004 3.294560 3.911826 10.978554 2.193775 35 H 2.718301 5.308203 7.079378 9.188232 2.805300 36 H 4.009938 5.448550 6.768672 10.943997 2.747713 37 H 3.225477 6.382626 7.832362 10.058919 3.485065 38 H 3.771870 2.024618 4.126165 9.658202 1.926766 39 H 5.186275 3.568066 4.906328 11.371186 2.703085 40 H 7.562353 5.763743 5.177802 14.987352 4.705402 41 H 7.497676 5.195358 5.611246 13.830290 4.698547 42 H 6.360674 3.221403 2.146714 12.972853 3.912057 43 H 3.347149 7.273252 8.611668 7.729907 5.745990 44 H 7.220652 2.096426 2.142850 12.235959 4.891904 45 H 4.092254 8.317184 9.970090 5.620737 7.052055 46 H 2.429821 5.952227 8.106623 5.641594 4.783913 47 H 5.825497 9.764324 11.602610 3.480167 8.838630 48 H 4.822834 7.866968 10.067265 3.484237 7.180189 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858310 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376078 5.854065 4.257385 2.213509 19 C 4.438243 4.369294 2.442852 4.869311 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367906 22 C 3.902427 4.461880 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508051 6.981463 5.285541 3.572003 25 C 5.581860 3.462035 4.001973 6.490045 6.151605 26 C 6.145261 6.625465 8.270999 6.570160 4.715963 27 C 5.181856 5.786562 6.988442 5.292997 4.101437 28 C 7.329151 7.760186 9.367133 7.627590 5.958359 29 C 6.539214 7.055032 8.251937 6.554669 5.483143 30 C 7.503372 7.952813 9.363891 7.625709 6.284008 31 C 8.874732 9.279151 10.659613 8.923503 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157846 2.616018 34 H 2.714709 1.085759 2.893528 4.194757 3.000036 35 H 2.150169 4.148586 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687093 3.747319 3.731810 39 H 3.705781 3.898968 2.123131 3.542350 4.879642 40 H 5.157657 5.039498 3.415598 5.665199 6.461242 41 H 5.579979 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750656 6.231084 5.504984 43 H 4.934606 5.319149 7.125325 5.813647 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334621 6.780217 8.538494 6.894187 4.845172 46 H 4.521985 5.207533 6.144325 4.512494 3.688532 47 H 8.268992 8.651639 10.348437 8.608256 6.854203 48 H 6.997463 7.504631 8.500749 6.866483 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188879 6.810072 4.132190 4.811314 22 C 6.622010 7.215991 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707101 1.466545 9.218337 9.076056 25 C 4.522070 4.152405 7.324301 5.119989 4.785249 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062444 7.476691 2.472041 9.353533 8.844234 28 C 10.269842 10.044237 3.769026 11.621622 11.421971 29 C 9.376125 8.636392 3.748345 10.648624 9.991173 30 C 10.406904 9.859905 4.259135 11.720180 11.229662 31 C 11.747965 11.072215 5.686526 13.045309 12.430077 32 H 2.760759 3.816052 4.307098 3.974603 4.780512 33 H 4.116628 4.454891 3.600492 5.440115 5.705876 34 H 2.947707 4.203570 4.620001 4.235616 5.206032 35 H 4.577521 3.790578 4.033220 5.596527 4.954525 36 H 3.410562 2.925403 5.315526 4.185844 3.783055 37 H 4.577641 4.560712 4.306407 5.530254 5.511777 38 H 3.955554 2.861755 4.878235 5.004389 4.169969 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337457 4.694723 7.037922 4.003435 5.209358 43 H 7.533537 8.247662 2.209210 8.877614 9.507127 44 H 5.391178 4.668299 8.064582 5.860714 5.183901 45 H 9.207923 9.454704 2.733980 10.574560 10.798421 46 H 7.297927 6.518263 2.654316 8.542091 7.872331 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711856 8.716084 4.613208 10.926808 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855567 2.533940 9.729634 0.000000 25 C 2.084465 7.646397 5.213777 8.082016 0.000000 26 C 8.894184 3.025432 11.029768 1.398348 9.194421 27 C 8.061321 3.762843 9.671652 1.398261 7.945355 28 C 9.963829 4.404580 12.121822 2.416876 10.058863 29 C 9.225578 4.943088 10.895419 2.416971 8.927070 30 C 10.118807 5.206622 12.066170 2.792830 9.941443 31 C 11.367652 6.610790 13.329291 4.220241 11.045790 32 H 4.770653 4.224789 4.817996 5.677295 5.910541 33 H 3.242814 3.771057 6.090846 4.616637 3.878311 34 H 2.644687 4.384652 5.191433 5.897539 4.125514 35 H 6.310059 4.835077 5.723786 4.810861 6.487523 36 H 5.977613 5.788435 4.313070 6.336925 6.423138 37 H 6.866267 4.695710 5.916854 5.335825 7.509459 38 H 3.744256 5.583458 5.056316 5.568235 3.225019 39 H 4.677008 7.180479 3.364922 7.309980 4.235175 40 H 4.579955 8.490242 2.155678 9.945888 5.813355 41 H 5.646066 9.351301 2.135780 9.736809 5.299495 42 H 1.077184 6.804308 4.890067 8.198333 3.140979 43 H 7.494794 1.076210 9.760310 2.939979 8.429553 44 H 3.124942 8.495847 5.741651 8.693354 1.076915 45 H 9.011455 2.729676 11.279777 2.155525 9.531989 46 H 7.459900 4.019055 8.763178 2.137852 7.239047 47 H 10.810592 5.065862 13.112111 3.397103 10.963994 48 H 9.577605 5.880652 11.040686 3.397269 9.060453 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683070 4.930830 6.780147 6.161289 6.991102 34 H 6.904069 6.389512 8.132983 7.699879 8.489138 35 H 6.154071 4.566849 7.078236 5.745396 6.907983 36 H 7.641030 6.261811 8.679115 7.487935 8.616831 37 H 6.509844 5.479135 7.585260 6.717496 7.680353 38 H 6.877192 5.237915 7.731421 6.311405 7.489396 39 H 8.691696 6.901286 9.567392 7.968601 9.250522 40 H 11.114510 10.187385 12.340976 11.509897 12.527418 41 H 11.112881 9.373157 12.032939 10.440334 11.731627 42 H 9.171238 8.561808 10.321327 9.782338 10.604338 43 H 2.918821 4.306079 4.251699 5.305728 5.288017 44 H 9.808539 8.415156 10.570424 9.286763 10.334996 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306413 3.327113 0.000000 34 H 9.856685 2.570085 1.773806 0.000000 35 H 8.143558 3.051623 4.220267 4.676699 0.000000 36 H 9.884985 2.508026 4.710711 4.521312 1.771463 37 H 8.978654 2.481899 4.887174 4.824644 1.768657 38 H 8.657707 4.021543 2.529931 3.476781 3.440753 39 H 10.394504 4.259546 4.486745 4.652163 3.443397 40 H 13.879121 4.514131 6.118356 4.702428 6.482708 41 H 12.867568 5.747764 6.554957 6.208624 5.499040 42 H 11.900099 4.686924 3.637227 2.543453 6.701526 43 H 6.622181 5.159573 4.588952 5.145640 5.893028 44 H 11.350346 6.844940 4.764527 5.173377 7.097585 45 H 4.571779 6.839147 5.867977 6.892913 6.635779 46 H 4.588670 5.532925 4.465429 5.913584 3.687777 47 H 2.665194 8.940580 7.656428 8.957675 8.102581 48 H 2.666931 8.006109 6.664015 8.250491 5.947629 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028817 4.587623 2.402013 0.000000 40 H 5.014958 6.205169 5.974231 4.938198 0.000000 41 H 4.424298 6.190694 4.727869 2.497203 4.284116 42 H 6.213501 6.991144 4.555045 5.339320 4.215652 43 H 6.831303 5.669613 6.558445 8.232410 9.326656 44 H 7.099120 8.263961 3.743658 4.595566 6.582395 45 H 7.974344 6.750578 7.385403 9.197516 11.157812 46 H 5.407388 4.835849 4.356431 5.888413 9.426297 47 H 9.672785 8.510442 8.749162 10.620540 13.244717 48 H 7.710268 7.102961 6.418304 7.943956 11.844288 41 42 43 44 45 41 H 0.000000 42 H 6.129893 0.000000 43 H 10.389994 7.450772 0.000000 44 H 5.499775 4.153195 9.282432 0.000000 45 H 11.556347 9.167815 2.261199 10.224032 0.000000 46 H 8.355392 8.021525 4.768570 7.681457 4.279781 47 H 13.081440 11.122962 4.704106 11.483406 2.451530 48 H 10.377536 10.221816 6.322814 9.308898 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690613821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292284426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2245 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000428 -0.000003582 -0.000002024 2 9 0.000000219 -0.000003782 -0.000001405 3 9 0.000000387 -0.000000418 -0.000001670 4 8 -0.000000017 0.000001336 0.000000526 5 7 -0.000000955 -0.000001891 0.000002991 6 7 0.000000281 0.000000205 -0.000001266 7 7 -0.000001009 -0.000000217 0.000004003 8 7 -0.000001344 -0.000002503 0.000004974 9 7 -0.000000255 0.000005635 0.000001952 10 6 0.000000066 -0.000000376 -0.000000285 11 6 0.000000488 -0.000000688 -0.000002124 12 6 -0.000000383 -0.000001993 0.000001221 13 6 0.000000095 -0.000000460 -0.000000585 14 6 0.000000937 0.000001085 -0.000003438 15 6 0.000000439 -0.000000976 -0.000001856 16 6 0.000000247 -0.000002077 -0.000001254 17 6 0.000000168 0.000001316 -0.000000383 18 6 0.000000241 -0.000000630 -0.000001042 19 6 0.000000268 -0.000002151 -0.000001584 20 6 0.000000275 0.000001340 -0.000000760 21 6 -0.000000983 -0.000003275 0.000003286 22 6 0.000000168 -0.000002458 -0.000001346 23 6 0.000000334 -0.000000412 -0.000001229 24 6 0.000000128 0.000000734 -0.000000431 25 6 -0.000001367 -0.000000708 0.000005016 26 6 0.000000102 0.000000103 -0.000000294 27 6 0.000000100 0.000002677 0.000000099 28 6 -0.000000008 0.000001351 0.000000262 29 6 0.000000016 0.000003962 0.000000695 30 6 -0.000000051 0.000003291 0.000000836 31 6 -0.000000109 0.000004605 0.000001286 32 1 0.000000632 -0.000002011 -0.000002797 33 1 -0.000000490 -0.000001733 0.000001735 34 1 -0.000000343 -0.000003433 0.000000582 35 1 0.000000818 0.000002347 -0.000002791 36 1 0.000001006 0.000001362 -0.000003698 37 1 0.000001267 0.000000748 -0.000004815 38 1 -0.000000411 0.000001545 0.000001844 39 1 0.000000110 0.000002649 0.000000027 40 1 0.000000356 -0.000003502 -0.000001979 41 1 0.000000269 0.000002668 -0.000000610 42 1 -0.000000899 -0.000004639 0.000002702 43 1 0.000000173 -0.000003494 -0.000001313 44 1 -0.000001577 0.000000373 0.000006166 45 1 0.000000125 -0.000001397 -0.000000709 46 1 0.000000133 0.000003184 0.000000038 47 1 -0.000000048 0.000000830 0.000000343 48 1 -0.000000031 0.000005459 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000036 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= 2.14D-11 DEPred=-1.36D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.76321114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05723 0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 -0.00000 0.00000 -0.00000 -0.00000 1.96303 D14 -2.24692 0.00000 0.00000 -0.00000 -0.00000 -2.24692 D15 -0.17737 -0.00000 0.00000 -0.00000 -0.00000 -0.17738 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 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D47 1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00000 -0.00000 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06615 0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05300 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85418 -0.00000 0.00000 -0.00001 -0.00001 1.85417 D64 -1.27730 -0.00000 0.00000 -0.00001 -0.00001 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-3.14099 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03548 -0.00000 0.00000 -0.00003 -0.00003 -3.03551 D90 0.10635 -0.00000 0.00000 -0.00003 -0.00003 0.10632 D91 0.11190 -0.00000 0.00000 -0.00003 -0.00003 0.11187 D92 -3.02944 -0.00000 0.00000 -0.00003 -0.00003 -3.02948 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.525302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591601 2.605002 2 9 0 -3.552946 -0.920472 1.743589 3 9 0 -6.929920 -0.948429 -1.487244 4 8 0 -0.781896 0.294423 -1.226483 5 7 0 -2.161065 1.985834 0.795442 6 7 0 1.557127 -1.052894 0.243440 7 7 0 -1.950200 2.721892 -0.316265 8 7 0 -3.767430 3.465809 0.787350 9 7 0 8.635623 0.817372 -1.739858 10 6 0 -1.499676 -0.194217 -0.122505 11 6 0 -0.867837 -1.558416 0.270551 12 6 0 -1.360729 0.809225 1.041906 13 6 0 -2.968094 -0.399477 -0.485020 14 6 0 -0.773105 -2.485078 -0.938214 15 6 0 0.485781 -1.379684 0.890910 16 6 0 -3.928624 -0.755506 0.453828 17 6 0 -3.409838 -0.237378 -1.795167 18 6 0 2.648444 -0.944545 1.073023 19 6 0 -5.262024 -0.945835 0.152870 20 6 0 -4.739055 -0.419179 -2.150581 21 6 0 -3.254307 2.433106 1.428339 22 6 0 2.387835 -1.199235 2.391995 23 6 0 -5.642914 -0.770320 -1.165509 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938438 3.596718 -0.272021 26 6 0 5.117091 -0.565986 1.250335 27 6 0 4.007940 -0.215514 -0.858628 28 6 0 6.324078 -0.208049 0.682065 29 6 0 5.210742 0.143232 -1.437248 30 6 0 6.377874 0.149740 -0.668851 31 6 0 7.623606 0.518298 -1.260310 32 1 0 -1.528118 -1.995592 1.020876 33 1 0 -0.314397 1.100781 1.115784 34 1 0 -1.681958 0.381174 1.986605 35 1 0 -0.089567 -2.061792 -1.669587 36 1 0 -1.750879 -2.614189 -1.399436 37 1 0 -0.400396 -3.461557 -0.634121 38 1 0 -1.004132 1.236133 -1.314547 39 1 0 -2.679871 0.031777 -2.543813 40 1 0 -5.973354 -1.216784 0.917381 41 1 0 -5.075831 -0.292616 -3.168450 42 1 0 -3.625322 1.984694 2.334761 43 1 0 3.061755 -1.176687 3.230775 44 1 0 -3.056511 4.353977 -1.028567 45 1 0 5.093230 -0.849688 2.293134 46 1 0 3.098807 -0.222874 -1.441288 47 1 0 7.227959 -0.206412 1.273761 48 1 0 5.254360 0.419831 -2.480760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532001 4.239813 6.277808 0.000000 5 N 4.945813 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327366 8.662340 3.073591 4.833582 7 N 5.861019 4.480915 6.296035 2.843596 1.349866 8 N 7.011077 4.494425 5.887326 4.798607 2.184217 9 N 9.332588 12.795145 15.667418 9.445989 11.151750 10 C 3.792990 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549687 2.879240 6.364105 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824994 14 C 3.953195 4.167442 6.369387 2.794423 4.992098 15 C 1.745063 4.153222 7.799629 2.982112 4.282711 16 C 5.203665 1.353452 3.579491 3.718561 3.279620 17 C 6.194917 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237586 9.914638 4.311612 5.638754 19 C 6.511299 2.334947 2.339200 4.848959 4.315499 20 C 7.345607 4.101550 2.349470 4.125808 4.594473 21 C 5.787849 3.381575 5.783211 4.211278 1.340071 22 C 1.711849 5.982559 10.096135 5.037022 5.778074 23 C 7.454660 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607283 11.057442 5.101445 6.625340 25 C 6.977947 4.984506 6.169850 4.057933 2.082963 26 C 4.699757 8.691288 12.360059 6.455461 7.725947 27 C 4.959938 8.027172 10.980396 4.830929 6.755627 28 C 6.070184 9.959416 13.450744 7.374950 8.764908 29 C 6.275321 9.383572 12.189746 5.998249 7.919825 30 C 6.752024 10.275525 13.378084 7.182910 8.856008 31 C 8.175699 11.662280 14.629009 8.408551 10.105422 32 H 2.792025 2.403773 6.047039 3.294182 4.037722 33 H 3.250909 3.868824 7.398659 2.520909 2.072708 34 H 3.180731 2.292146 6.432463 3.337900 2.055078 35 H 4.378754 4.994735 6.932766 2.495477 5.172112 36 H 4.823063 3.999341 5.441042 3.070645 5.113312 37 H 3.908746 4.695656 7.048284 3.821494 5.900650 38 H 5.136567 4.527647 6.317997 0.971577 2.520436 39 H 6.388158 4.477818 4.487767 2.325221 3.903604 40 H 6.927745 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422143 42 H 5.646000 2.965587 5.842200 4.860509 2.124512 43 H 2.444681 6.784661 11.051939 6.066709 6.573449 44 H 7.932844 5.979223 6.582491 4.657577 3.120407 45 H 4.431689 8.663912 12.603854 6.943616 7.931460 46 H 4.881841 7.407827 10.055044 3.920918 6.127610 47 H 6.771004 10.814737 14.443659 8.405941 9.653419 48 H 7.094602 9.859522 12.301052 6.166468 8.256778 6 7 8 9 10 6 N 0.000000 7 N 5.183012 0.000000 8 N 7.004671 2.252489 0.000000 9 N 7.585281 10.849584 12.932005 0.000000 10 C 3.196136 2.957060 4.400720 10.313265 0.000000 11 C 2.477244 4.453863 5.823878 10.000094 1.553948 12 C 3.552311 2.418760 3.593668 10.376191 1.543390 13 C 4.629819 3.287481 4.147083 11.734632 1.526369 14 C 2.979503 5.374468 6.881613 10.003649 2.537978 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497833 4.074248 4.237537 12.850935 2.558710 17 C 5.430628 3.615933 4.528892 12.091679 2.539367 18 C 1.375108 6.043211 7.790781 6.845653 4.381686 19 C 6.820593 4.963918 4.700954 14.136334 3.846561 20 C 6.765711 4.583531 4.966752 13.437998 3.828483 21 C 6.058554 2.197211 1.319333 12.410419 3.519470 22 C 2.308199 6.444258 7.888271 7.757176 4.737669 23 C 7.342041 5.152950 5.027513 14.378013 4.311168 24 C 2.445797 6.799606 8.708897 5.379374 5.489856 25 C 6.488042 1.320565 1.351530 11.993256 4.057533 26 C 3.731522 7.950533 9.767520 4.820270 6.767902 27 C 2.814648 6.664978 8.758868 4.822746 5.556632 28 C 4.861067 8.834302 10.739965 3.501492 7.865026 29 C 4.195752 7.693191 9.828323 3.503691 6.846323 30 C 5.051555 8.723365 10.772374 2.586546 7.903961 31 C 6.444539 9.869387 11.943050 1.159134 9.221526 32 H 3.318407 4.921458 5.907280 10.901195 2.133795 33 H 2.983605 2.711939 4.198174 9.398824 2.148316 34 H 3.948018 3.294560 3.911826 10.978583 2.193774 35 H 2.718299 5.308207 7.079378 9.188225 2.805300 36 H 4.009935 5.448554 6.768670 10.943990 2.747712 37 H 3.225471 6.382629 7.832362 10.058904 3.485065 38 H 3.771871 2.024621 4.126166 9.658216 1.926766 39 H 5.186274 3.568067 4.906323 11.371188 2.703085 40 H 7.562354 5.763750 5.177807 14.987359 4.705402 41 H 7.497675 5.195361 5.611241 13.830290 4.698548 42 H 6.360687 3.221403 2.146713 12.972892 3.912055 43 H 3.347149 7.273245 8.611670 7.729908 5.745988 44 H 7.220658 2.096426 2.142850 12.235993 4.891907 45 H 4.092257 8.317154 9.970066 5.620736 7.052047 46 H 2.429819 5.952293 8.106690 5.641595 4.783937 47 H 5.825499 9.764310 11.602603 3.480166 8.838627 48 H 4.822833 7.867032 10.067334 3.484239 7.180210 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531869 3.652836 1.392085 3.569157 4.867825 18 C 3.658556 4.376088 5.854067 4.257384 2.213509 19 C 4.438242 4.369293 2.442852 4.869305 5.811213 20 C 4.705962 4.807707 2.431211 4.633199 6.121451 21 C 4.792490 2.524273 3.430217 5.995453 5.367909 22 C 3.902427 4.461881 6.132112 4.768147 2.429738 23 C 5.048239 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508066 6.981466 5.285538 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151606 26 C 6.145263 6.625466 8.270997 6.570165 4.715964 27 C 5.181856 5.786599 6.988453 5.292981 4.101436 28 C 7.329152 7.760192 9.367133 7.627593 5.958360 29 C 6.539213 7.055068 8.251947 6.554653 5.483143 30 C 7.503373 7.952835 9.363896 7.625702 6.284008 31 C 8.874733 9.279176 10.659620 8.923496 7.692765 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157848 2.616020 34 H 2.714709 1.085759 2.893526 4.194756 3.000043 35 H 2.150169 4.148588 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747320 3.731807 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157656 5.039497 3.415598 5.665191 6.461244 41 H 5.579981 5.722162 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750651 6.231080 5.504989 43 H 4.934606 5.319150 7.125325 5.813648 3.485945 44 H 6.436956 4.441599 4.785247 7.210740 7.007646 45 H 6.334624 6.780203 8.538488 6.894201 4.845174 46 H 4.521983 5.207585 6.144341 4.512467 3.688531 47 H 8.268994 8.651638 10.348434 8.608263 6.854204 48 H 6.997461 7.504679 8.500764 6.866461 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188874 6.810084 4.132189 4.811308 22 C 6.622012 7.215990 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707101 1.466546 9.218340 9.076056 25 C 4.522076 4.152406 7.324306 5.119997 4.785252 26 C 9.082692 9.060440 2.503789 10.443885 10.427435 27 C 8.062455 7.476698 2.472041 9.353541 8.844238 28 C 10.269844 10.044235 3.769026 11.621624 11.421969 29 C 9.376136 8.636398 3.748345 10.648633 9.991177 30 C 10.406911 9.859907 4.259135 11.720186 11.229663 31 C 11.747973 11.072218 5.686527 13.045315 12.430078 32 H 2.760759 3.816056 4.307098 3.974604 4.780517 33 H 4.116627 4.454891 3.600502 5.440115 5.705876 34 H 2.947703 4.203567 4.620016 4.235612 5.206028 35 H 4.577514 3.790574 4.033219 5.596519 4.954520 36 H 3.410553 2.925403 5.315525 4.185834 3.783053 37 H 4.577635 4.560713 4.306404 5.530248 5.511776 38 H 3.955557 2.861756 4.878233 5.004392 4.169971 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337453 4.694714 7.037937 4.003428 5.209348 43 H 7.533540 8.247661 2.209210 8.877617 9.507126 44 H 5.391187 4.668303 8.064585 5.860724 5.183907 45 H 9.207919 9.454697 2.733980 10.574558 10.798416 46 H 7.297942 6.518275 2.654316 8.542103 7.872339 47 H 11.200141 11.071676 4.642962 12.561960 12.449130 48 H 9.711870 8.716093 4.613208 10.926819 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855586 2.533940 9.729635 0.000000 25 C 2.084465 7.646393 5.213782 8.082029 0.000000 26 C 8.894185 3.025431 11.029766 1.398348 9.194412 27 C 8.061366 3.762845 9.671657 1.398261 7.945400 28 C 9.963838 4.404580 12.121821 2.416877 10.058863 29 C 9.225626 4.943089 10.895424 2.416971 8.927119 30 C 10.118838 5.206624 12.066173 2.792830 9.941469 31 C 11.367687 6.610791 13.329293 4.220242 11.045821 32 H 4.770652 4.224789 4.817999 5.677295 5.910543 33 H 3.242815 3.771054 6.090845 4.616655 3.878310 34 H 2.644687 4.384660 5.191429 5.897558 4.125513 35 H 6.310058 4.835078 5.723779 4.810857 6.487525 36 H 5.977608 5.788436 4.313063 6.336922 6.423140 37 H 6.866265 4.695712 5.916850 5.335818 7.509461 38 H 3.744256 5.583450 5.056319 5.568237 3.225021 39 H 4.677002 7.180476 3.364923 7.309979 4.235173 40 H 4.579955 8.490246 2.155678 9.945893 5.813363 41 H 5.646059 9.351300 2.135780 9.736807 5.299496 42 H 1.077184 6.804317 4.890058 8.198354 3.140979 43 H 7.494799 1.076210 9.760312 2.939980 8.429548 44 H 3.124942 8.495841 5.741660 8.693364 1.076915 45 H 9.011436 2.729674 11.279774 2.155525 9.531959 46 H 7.459963 4.019057 8.763186 2.137852 7.239115 47 H 10.810590 5.065861 13.112109 3.397103 10.963981 48 H 9.577669 5.880653 11.040693 3.397269 9.060522 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683070 4.930875 6.780155 6.161334 6.991130 34 H 6.904076 6.389548 8.132995 7.699916 8.489164 35 H 6.154077 4.566833 7.078239 5.745380 6.907977 36 H 7.641035 6.261797 8.679117 7.487921 8.616826 37 H 6.509851 5.479108 7.585262 6.717469 7.680340 38 H 6.877181 5.237939 7.731415 6.311430 7.489405 39 H 8.691691 6.901291 9.567387 7.968606 9.250522 40 H 11.114512 10.187393 12.340979 11.509906 12.527425 41 H 11.112877 9.373159 12.032935 10.440336 11.731626 42 H 9.171244 8.561853 10.321341 9.782385 10.604370 43 H 2.918819 4.306082 4.251698 5.305731 5.288019 44 H 9.808527 8.415200 10.570420 9.286812 10.335020 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306444 3.327108 0.000000 34 H 9.856712 2.570081 1.773805 0.000000 35 H 8.143551 3.051623 4.220273 4.676701 0.000000 36 H 9.884978 2.508026 4.710712 4.521308 1.771463 37 H 8.978640 2.481899 4.887176 4.824643 1.768657 38 H 8.657719 4.021543 2.529933 3.476782 3.440754 39 H 10.394505 4.259551 4.486746 4.652161 3.443396 40 H 13.879127 4.514131 6.118355 4.702424 6.482699 41 H 12.867567 5.747769 6.554957 6.208620 5.499036 42 H 11.900136 4.686921 3.637228 2.543453 6.701523 43 H 6.622183 5.159573 4.588949 5.145648 5.893029 44 H 11.350376 6.844942 4.764527 5.173377 7.097588 45 H 4.571778 6.839151 5.867957 6.892906 6.635793 46 H 4.588670 5.532921 4.465495 5.913632 3.687746 47 H 2.665194 8.940582 7.656426 8.957680 8.102588 48 H 2.666931 8.006106 6.664073 8.250536 5.947606 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028823 4.587626 2.402013 0.000000 40 H 5.014946 6.205161 5.974234 4.938198 0.000000 41 H 4.424299 6.190695 4.727870 2.497203 4.284116 42 H 6.213492 6.991141 4.555044 5.339312 4.215648 43 H 6.831303 5.669615 6.558436 8.232407 9.326660 44 H 7.099124 8.263964 3.743661 4.595568 6.582406 45 H 7.974357 6.750601 7.385380 9.197508 11.157811 46 H 5.407365 4.835805 4.356475 5.888424 9.426308 47 H 9.672792 8.510452 8.749149 10.620533 13.244718 48 H 7.710247 7.102923 6.418343 7.943965 11.844300 41 42 43 44 45 41 H 0.000000 42 H 6.129882 0.000000 43 H 10.389993 7.450782 0.000000 44 H 5.499780 4.153195 9.282425 0.000000 45 H 11.556342 9.167802 2.261193 10.223997 0.000000 46 H 8.355397 8.021584 4.768575 7.681526 4.279781 47 H 13.081434 11.122966 4.704104 11.483388 2.451529 48 H 10.377540 10.221878 6.322818 9.308971 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684009570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285680255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000310 -0.000003317 -0.000002106 2 9 0.000000144 -0.000003812 -0.000001374 3 9 0.000000418 -0.000000415 -0.000001649 4 8 -0.000000125 0.000001557 0.000000540 5 7 -0.000000620 -0.000001971 0.000002680 6 7 0.000000369 0.000000249 -0.000001202 7 7 -0.000001073 -0.000000256 0.000003905 8 7 -0.000001351 -0.000002408 0.000004761 9 7 -0.000000182 0.000005672 0.000001838 10 6 0.000000041 -0.000000371 -0.000000191 11 6 0.000000547 -0.000000707 -0.000002113 12 6 -0.000000399 -0.000001989 0.000001222 13 6 0.000000173 -0.000000351 -0.000000639 14 6 0.000000922 0.000001017 -0.000003456 15 6 0.000000367 -0.000001226 -0.000001746 16 6 0.000000191 -0.000002102 -0.000001128 17 6 0.000000144 0.000001314 -0.000000442 18 6 0.000000269 -0.000000483 -0.000000973 19 6 0.000000300 -0.000002147 -0.000001511 20 6 0.000000248 0.000001331 -0.000000750 21 6 -0.000001095 -0.000003227 0.000003502 22 6 0.000000311 -0.000002643 -0.000001500 23 6 0.000000315 -0.000000391 -0.000001403 24 6 0.000000114 0.000000740 -0.000000377 25 6 -0.000001334 -0.000000749 0.000005134 26 6 0.000000071 0.000000070 -0.000000356 27 6 0.000000101 0.000002713 0.000000131 28 6 -0.000000010 0.000001330 0.000000277 29 6 -0.000000012 0.000003963 0.000000715 30 6 -0.000000042 0.000003290 0.000000762 31 6 -0.000000210 0.000004571 0.000001498 32 1 0.000000626 -0.000002021 -0.000002806 33 1 -0.000000551 -0.000001693 0.000001690 34 1 -0.000000288 -0.000003485 0.000000603 35 1 0.000000835 0.000002357 -0.000002806 36 1 0.000001013 0.000001350 -0.000003696 37 1 0.000001273 0.000000762 -0.000004821 38 1 -0.000000396 0.000001469 0.000001876 39 1 0.000000119 0.000002646 0.000000026 40 1 0.000000335 -0.000003502 -0.000001968 41 1 0.000000282 0.000002661 -0.000000580 42 1 -0.000000949 -0.000004696 0.000002824 43 1 0.000000185 -0.000003504 -0.000001328 44 1 -0.000001564 0.000000323 0.000006197 45 1 0.000000120 -0.000001427 -0.000000729 46 1 0.000000145 0.000003207 0.000000042 47 1 -0.000000053 0.000000818 0.000000329 48 1 -0.000000033 0.000005483 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001974 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 0.000000036 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.59D-11 DEPred=-6.53D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.34612725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.038273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591617 2.605003 2 9 0 -3.552942 -0.920450 1.743598 3 9 0 -6.929927 -0.948421 -1.487223 4 8 0 -0.781897 0.294402 -1.226496 5 7 0 -2.161047 1.985835 0.795422 6 7 0 1.557123 -1.052900 0.243442 7 7 0 -1.950189 2.721880 -0.316295 8 7 0 -3.767405 3.465818 0.787329 9 7 0 8.635608 0.817418 -1.739844 10 6 0 -1.499674 -0.194226 -0.122511 11 6 0 -0.867840 -1.558425 0.270552 12 6 0 -1.360715 0.809225 1.041891 13 6 0 -2.968095 -0.399481 -0.485018 14 6 0 -0.773111 -2.485094 -0.938207 15 6 0 0.485778 -1.379695 0.890912 16 6 0 -3.928624 -0.755494 0.453837 17 6 0 -3.409842 -0.237393 -1.795166 18 6 0 2.648440 -0.944554 1.073026 19 6 0 -5.262026 -0.945819 0.152885 20 6 0 -4.739062 -0.419191 -2.150574 21 6 0 -3.254281 2.433119 1.428325 22 6 0 2.387832 -1.199253 2.391997 23 6 0 -5.642919 -0.770316 -1.165494 24 6 0 3.942548 -0.573193 0.491534 25 6 0 -2.938422 3.596711 -0.272051 26 6 0 5.117093 -0.566032 1.250328 27 6 0 4.007924 -0.215460 -0.858610 28 6 0 6.324078 -0.208083 0.682061 29 6 0 5.210724 0.143298 -1.437227 30 6 0 6.377864 0.149762 -0.668840 31 6 0 7.623593 0.518334 -1.260296 32 1 0 -1.528124 -1.995595 1.020879 33 1 0 -0.314382 1.100776 1.115759 34 1 0 -1.681939 0.381182 1.986596 35 1 0 -0.089570 -2.061815 -1.669582 36 1 0 -1.750884 -2.614204 -1.399430 37 1 0 -0.400406 -3.461573 -0.634108 38 1 0 -1.004131 1.236112 -1.314567 39 1 0 -2.679876 0.031750 -2.543817 40 1 0 -5.973355 -1.216756 0.917401 41 1 0 -5.075840 -0.292637 -3.168442 42 1 0 -3.625290 1.984718 2.334755 43 1 0 3.061753 -1.176704 3.230776 44 1 0 -3.056498 4.353963 -1.028604 45 1 0 5.093240 -0.849781 2.293115 46 1 0 3.098786 -0.222787 -1.441260 47 1 0 7.227965 -0.206481 1.273748 48 1 0 5.254334 0.419940 -2.480727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532010 4.239813 6.277807 0.000000 5 N 4.945821 3.359003 6.046697 2.975089 0.000000 6 N 2.557870 5.327360 8.662340 3.073590 4.833567 7 N 5.861031 4.480909 6.296028 2.843592 1.349866 8 N 7.011082 4.494418 5.887329 4.798607 2.184217 9 N 9.332587 12.795128 15.667415 9.445977 11.151705 10 C 3.792995 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341197 2.383592 3.809154 12 C 3.549694 2.879240 6.364107 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953191 4.167451 6.369393 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282708 16 C 5.203664 1.353452 3.579491 3.718561 3.279618 17 C 6.194917 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237579 9.914636 4.311615 5.638742 19 C 6.511296 2.334947 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125807 4.594475 21 C 5.787853 3.381571 5.783218 4.211278 1.340071 22 C 1.711849 5.982554 10.096133 5.037031 5.778074 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607274 11.057440 5.101444 6.625318 25 C 6.977957 4.984498 6.169845 4.057931 2.082963 26 C 4.699758 8.691284 12.360060 6.455469 7.725948 27 C 4.959936 8.027153 10.980390 4.830909 6.755570 28 C 6.070184 9.959410 13.450745 7.374955 8.764900 29 C 6.275319 9.383552 12.189740 5.998229 7.919765 30 C 6.752023 10.275511 13.378081 7.182902 8.855971 31 C 8.175698 11.662265 14.629006 8.408541 10.105381 32 H 2.792025 2.403778 6.047035 3.294182 4.037723 33 H 3.250924 3.868825 7.398660 2.520906 2.072708 34 H 3.180731 2.292149 6.432468 3.337899 2.055079 35 H 4.378750 4.994743 6.932776 2.495476 5.172111 36 H 4.823061 3.999355 5.441050 3.070641 5.113313 37 H 3.908739 4.695666 7.048289 3.821493 5.900650 38 H 5.136579 4.527645 6.317994 0.971577 2.520435 39 H 6.388161 4.477819 4.487767 2.325220 3.903608 40 H 6.927740 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422147 42 H 5.645999 2.965586 5.842213 4.860510 2.124513 43 H 2.444682 6.784655 11.051936 6.066719 6.573450 44 H 7.932855 5.979214 6.582482 4.657575 3.120406 45 H 4.431690 8.663915 12.603857 6.943634 7.931486 46 H 4.881839 7.407802 10.055035 3.920881 6.127528 47 H 6.771004 10.814734 14.443661 8.405951 9.653424 48 H 7.094600 9.859497 12.301044 6.166437 8.256698 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004657 2.252489 0.000000 9 N 7.585280 10.849542 12.931951 0.000000 10 C 3.196130 2.957057 4.400720 10.313250 0.000000 11 C 2.477244 4.453861 5.823878 10.000093 1.553948 12 C 3.552296 2.418759 3.593668 10.376155 1.543390 13 C 4.629817 3.287475 4.147084 11.734622 1.526369 14 C 2.979508 5.374464 6.881615 10.003659 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497830 4.074241 4.237533 12.850923 2.558710 17 C 5.430628 3.615929 4.528897 12.091673 2.539366 18 C 1.375108 6.043206 7.790768 6.845653 4.381683 19 C 6.820590 4.963911 4.700952 14.136324 3.846561 20 C 6.765711 4.583527 4.966758 13.437994 3.828483 21 C 6.058538 2.197211 1.319333 12.410368 3.519471 22 C 2.308199 6.444265 7.888269 7.757175 4.737672 23 C 7.342040 5.152943 5.027515 14.378008 4.311168 24 C 2.445796 6.799591 8.708873 5.379374 5.489849 25 C 6.488030 1.320565 1.351530 11.993208 4.057531 26 C 3.731521 7.950543 9.767522 4.820271 6.767904 27 C 2.814649 6.664921 8.758805 4.822745 5.556611 28 C 4.861066 8.834301 10.739956 3.501492 7.865025 29 C 4.195753 7.693130 9.828255 3.503690 6.846301 30 C 5.051555 8.723333 10.772332 2.586546 7.903949 31 C 6.444538 9.869349 11.943001 1.159134 9.221513 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983586 2.711940 4.198173 9.398781 2.148315 34 H 3.947999 3.294560 3.911826 10.978544 2.193775 35 H 2.718303 5.308203 7.079379 9.188235 2.805301 36 H 4.009939 5.448550 6.768674 10.944000 2.747713 37 H 3.225480 6.382626 7.832363 10.058925 3.485065 38 H 3.771868 2.024618 4.126165 9.658195 1.926766 39 H 5.186274 3.568067 4.906331 11.371184 2.703085 40 H 7.562352 5.763742 5.177802 14.987349 4.705402 41 H 7.497676 5.195359 5.611249 13.830290 4.698547 42 H 6.360669 3.221403 2.146714 12.972839 3.912058 43 H 3.347148 7.273254 8.611669 7.729907 5.745991 44 H 7.220648 2.096426 2.142850 12.235945 4.891904 45 H 4.092253 8.317191 9.970096 5.620737 7.052057 46 H 2.429822 5.952206 8.106602 5.641594 4.783905 47 H 5.825497 9.764325 11.602610 3.480167 8.838630 48 H 4.822835 7.866946 10.067241 3.484237 7.180182 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844898 2.480401 0.000000 16 C 3.169651 3.064035 1.389536 3.858311 4.479688 17 C 3.531868 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376075 5.854064 4.257386 2.213509 19 C 4.438243 4.369295 2.442852 4.869313 5.811212 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430220 5.995457 5.367905 22 C 3.902427 4.461880 6.132112 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493156 24 C 4.915216 5.508046 6.981462 5.285543 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151605 26 C 6.145261 6.625464 8.270999 6.570159 4.715963 27 C 5.181857 5.786551 6.988438 5.293002 4.101437 28 C 7.329150 7.760182 9.367132 7.627590 5.958359 29 C 6.539214 7.055020 8.251933 6.554674 5.483143 30 C 7.503372 7.952805 9.363888 7.625711 6.284007 31 C 8.874732 9.279142 10.659610 8.923506 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616017 34 H 2.714709 1.085759 2.893529 4.194757 3.000035 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164088 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687093 3.747318 3.731811 39 H 3.705780 3.898969 2.123131 3.542350 4.879642 40 H 5.157658 5.039498 3.415598 5.665201 6.461242 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750658 6.231086 5.504983 43 H 4.934606 5.319150 7.125325 5.813646 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334620 6.780221 8.538495 6.894183 4.845171 46 H 4.521985 5.207517 6.144319 4.512502 3.688533 47 H 8.268992 8.651639 10.348437 8.608255 6.854202 48 H 6.997463 7.504616 8.500744 6.866490 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188881 6.810068 4.132192 4.811316 22 C 6.622009 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707100 1.466545 9.218335 9.076056 25 C 4.522069 4.152406 7.324298 5.119989 4.785250 26 C 9.082691 9.060445 2.503789 10.443884 10.427439 27 C 8.062440 7.476689 2.472041 9.353530 8.844232 28 C 10.269841 10.044238 3.769025 11.621621 11.421972 29 C 9.376121 8.636389 3.748345 10.648621 9.991171 30 C 10.406901 9.859904 4.259134 11.720178 11.229661 31 C 11.747962 11.072214 5.686526 13.045306 12.430076 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116628 4.454891 3.600488 5.440116 5.705876 34 H 2.947707 4.203571 4.619997 4.235617 5.206032 35 H 4.577523 3.790579 4.033221 5.596529 4.954527 36 H 3.410565 2.925403 5.315527 4.185846 3.783055 37 H 4.577642 4.560712 4.306409 5.530255 5.511777 38 H 3.955554 2.861755 4.878235 5.004389 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337459 4.694725 7.037918 4.003437 5.209361 43 H 7.533536 8.247663 2.209210 8.877613 9.507127 44 H 5.391178 4.668300 8.064580 5.860714 5.183902 45 H 9.207923 9.454706 2.733979 10.574561 10.798423 46 H 7.297921 6.518259 2.654315 8.542087 7.872328 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711850 8.716080 4.613208 10.926804 10.033998 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763978 8.793901 0.000000 24 C 7.855560 2.533939 9.729633 0.000000 25 C 2.084465 7.646398 5.213777 8.082011 0.000000 26 C 8.894183 3.025432 11.029768 1.398347 9.194421 27 C 8.061307 3.762843 9.671650 1.398261 7.945340 28 C 9.963825 4.404580 12.121822 2.416876 10.058861 29 C 9.225562 4.943087 10.895416 2.416971 8.927053 30 C 10.118796 5.206622 12.066169 2.792830 9.941432 31 C 11.367640 6.610790 13.329289 4.220241 11.045777 32 H 4.770654 4.224788 4.817995 5.677295 5.910541 33 H 3.242814 3.771058 6.090846 4.616630 3.878311 34 H 2.644687 4.384651 5.191434 5.897533 4.125514 35 H 6.310060 4.835076 5.723788 4.810862 6.487524 36 H 5.977614 5.788435 4.313071 6.336926 6.423138 37 H 6.866267 4.695709 5.916855 5.335828 7.509460 38 H 3.744256 5.583461 5.056315 5.568233 3.225019 39 H 4.677011 7.180480 3.364922 7.309980 4.235176 40 H 4.579956 8.490241 2.155678 9.945887 5.813354 41 H 5.646069 9.351301 2.135780 9.736809 5.299497 42 H 1.077184 6.804306 4.890070 8.198325 3.140979 43 H 7.494794 1.076210 9.760310 2.939979 8.429555 44 H 3.124942 8.495849 5.741651 8.693349 1.076915 45 H 9.011459 2.729677 11.279778 2.155525 9.531996 46 H 7.459880 4.019054 8.763174 2.137852 7.239025 47 H 10.810591 5.065863 13.112112 3.397103 10.963995 48 H 9.577584 5.880651 11.040683 3.397268 9.060429 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683069 4.930815 6.780144 6.161274 6.991093 34 H 6.904067 6.389501 8.132979 7.699868 8.489130 35 H 6.154070 4.566854 7.078236 5.745401 6.907986 36 H 7.641029 6.261815 8.679114 7.487939 8.616833 37 H 6.509843 5.479144 7.585261 6.717505 7.680358 38 H 6.877194 5.237906 7.731421 6.311396 7.489391 39 H 8.691698 6.901283 9.567392 7.968599 9.250521 40 H 11.114509 10.187381 12.340975 11.509894 12.527416 41 H 11.112882 9.373156 12.032940 10.440333 11.731627 42 H 9.171236 8.561794 10.321322 9.782322 10.604326 43 H 2.918822 4.306078 4.251699 5.305727 5.288017 44 H 9.808540 8.415140 10.570423 9.286745 10.334985 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306403 3.327114 0.000000 34 H 9.856676 2.570085 1.773806 0.000000 35 H 8.143560 3.051623 4.220266 4.676699 0.000000 36 H 9.884987 2.508026 4.710710 4.521313 1.771463 37 H 8.978660 2.481899 4.887173 4.824644 1.768657 38 H 8.657701 4.021543 2.529931 3.476781 3.440753 39 H 10.394502 4.259545 4.486745 4.652164 3.443398 40 H 13.879118 4.514131 6.118356 4.702429 6.482710 41 H 12.867568 5.747762 6.554957 6.208624 5.499042 42 H 11.900086 4.686925 3.637227 2.543453 6.701527 43 H 6.622181 5.159573 4.588954 5.145640 5.893027 44 H 11.350334 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839147 5.867982 6.892915 6.635775 46 H 4.588670 5.532926 4.465409 5.913570 3.687786 47 H 2.665194 8.940580 7.656428 8.957673 8.102579 48 H 2.666931 8.006110 6.663996 8.250477 5.947637 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028815 4.587622 2.402013 0.000000 40 H 5.014960 6.205171 5.974230 4.938198 0.000000 41 H 4.424298 6.190694 4.727868 2.497203 4.284116 42 H 6.213503 6.991145 4.555045 5.339322 4.215654 43 H 6.831302 5.669612 6.558448 8.232411 9.326654 44 H 7.099120 8.263961 3.743658 4.595568 6.582394 45 H 7.974340 6.750573 7.385408 9.197518 11.157812 46 H 5.407395 4.835863 4.356417 5.888409 9.426293 47 H 9.672784 8.510440 8.749164 10.620541 13.244716 48 H 7.710274 7.102974 6.418291 7.943952 11.844284 41 42 43 44 45 41 H 0.000000 42 H 6.129896 0.000000 43 H 10.389995 7.450771 0.000000 44 H 5.499777 4.153195 9.282435 0.000000 45 H 11.556349 9.167817 2.261201 10.224040 0.000000 46 H 8.355390 8.021506 4.768569 7.681435 4.279781 47 H 13.081441 11.122960 4.704107 11.483408 2.451530 48 H 10.377534 10.221797 6.322813 9.308874 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692110747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293781358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000464 -0.000003642 -0.000002037 2 9 0.000000214 -0.000003771 -0.000001481 3 9 0.000000370 -0.000000421 -0.000001683 4 8 -0.000000009 0.000001339 0.000000507 5 7 -0.000001115 -0.000001936 0.000003156 6 7 0.000000258 0.000000182 -0.000001317 7 7 -0.000000883 -0.000000312 0.000003937 8 7 -0.000001317 -0.000002690 0.000004945 9 7 -0.000000232 0.000005638 0.000001943 10 6 0.000000047 -0.000000383 -0.000000294 11 6 0.000000457 -0.000000705 -0.000002109 12 6 -0.000000412 -0.000001959 0.000001193 13 6 0.000000050 -0.000000474 -0.000000528 14 6 0.000000933 0.000001082 -0.000003425 15 6 0.000000452 -0.000000923 -0.000001836 16 6 0.000000241 -0.000002075 -0.000001236 17 6 0.000000226 0.000001324 -0.000000341 18 6 0.000000181 -0.000000680 -0.000001031 19 6 0.000000338 -0.000002146 -0.000001573 20 6 0.000000249 0.000001344 -0.000000796 21 6 -0.000000907 -0.000003220 0.000003245 22 6 0.000000126 -0.000002417 -0.000001262 23 6 0.000000326 -0.000000432 -0.000001159 24 6 0.000000139 0.000000740 -0.000000463 25 6 -0.000001484 -0.000000498 0.000005104 26 6 0.000000254 0.000000142 -0.000000252 27 6 0.000000167 0.000002707 -0.000000032 28 6 0.000000029 0.000001439 -0.000000001 29 6 0.000000258 0.000003954 0.000000828 30 6 0.000000032 0.000003311 0.000000787 31 6 -0.000000476 0.000004495 0.000001457 32 1 0.000000641 -0.000002013 -0.000002802 33 1 -0.000000473 -0.000001735 0.000001734 34 1 -0.000000349 -0.000003427 0.000000575 35 1 0.000000825 0.000002352 -0.000002797 36 1 0.000001009 0.000001366 -0.000003696 37 1 0.000001265 0.000000756 -0.000004816 38 1 -0.000000408 0.000001561 0.000001827 39 1 0.000000119 0.000002665 0.000000010 40 1 0.000000365 -0.000003503 -0.000001998 41 1 0.000000263 0.000002676 -0.000000630 42 1 -0.000000880 -0.000004620 0.000002644 43 1 0.000000179 -0.000003484 -0.000001311 44 1 -0.000001557 0.000000368 0.000006152 45 1 0.000000099 -0.000001383 -0.000000678 46 1 0.000000104 0.000003155 0.000000042 47 1 -0.000000117 0.000000842 0.000000345 48 1 -0.000000060 0.000005411 0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006152 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000075 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= 5.91D-12 DEPred=-1.04D-11 R=-5.69D-01 Trust test=-5.69D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.01327160D-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= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01254 D103 0.00374 0.00000 0.00000 -0.00001 -0.00001 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00001 0.00001 3.13854 D106 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13089 D112 -0.00653 0.00000 0.00000 0.00001 0.00001 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-5.408767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735232 -1.591579 2.605000 2 9 0 -3.552951 -0.920502 1.743578 3 9 0 -6.929912 -0.948438 -1.487269 4 8 0 -0.781896 0.294448 -1.226467 5 7 0 -2.161087 1.985832 0.795467 6 7 0 1.557132 -1.052886 0.243435 7 7 0 -1.950214 2.721906 -0.316228 8 7 0 -3.767461 3.465798 0.787378 9 7 0 8.635643 0.817313 -1.739876 10 6 0 -1.499679 -0.194206 -0.122497 11 6 0 -0.867833 -1.558405 0.270548 12 6 0 -1.360746 0.809225 1.041925 13 6 0 -2.968094 -0.399473 -0.485021 14 6 0 -0.773098 -2.485057 -0.938224 15 6 0 0.485785 -1.379671 0.890907 16 6 0 -3.928625 -0.755521 0.453818 17 6 0 -3.409834 -0.237357 -1.795168 18 6 0 2.648449 -0.944533 1.073019 19 6 0 -5.262023 -0.945856 0.152852 20 6 0 -4.739049 -0.419162 -2.150590 21 6 0 -3.254338 2.433089 1.428359 22 6 0 2.387837 -1.199214 2.391993 23 6 0 -5.642908 -0.770325 -1.165526 24 6 0 3.942560 -0.573191 0.491523 25 6 0 -2.938458 3.596725 -0.271983 26 6 0 5.117087 -0.565924 1.250345 27 6 0 4.007961 -0.215586 -0.858653 28 6 0 6.324077 -0.208003 0.682071 29 6 0 5.210766 0.143144 -1.437277 30 6 0 6.377888 0.149710 -0.668863 31 6 0 7.623622 0.518252 -1.260326 32 1 0 -1.528111 -1.995590 1.020870 33 1 0 -0.314417 1.100786 1.115815 34 1 0 -1.681981 0.381162 1.986617 35 1 0 -0.089564 -2.061762 -1.669595 36 1 0 -1.750871 -2.614171 -1.399445 37 1 0 -0.400383 -3.461536 -0.634139 38 1 0 -1.004134 1.236159 -1.314521 39 1 0 -2.679866 0.031815 -2.543807 40 1 0 -5.973354 -1.216822 0.917356 41 1 0 -5.075822 -0.292586 -3.168458 42 1 0 -3.625360 1.984663 2.334771 43 1 0 3.061757 -1.176666 3.230773 44 1 0 -3.056527 4.353995 -1.028520 45 1 0 5.093216 -0.849563 2.293161 46 1 0 3.098837 -0.222990 -1.441325 47 1 0 7.227950 -0.206318 1.273781 48 1 0 5.254394 0.419685 -2.480803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712906 4.673652 0.000000 4 O 4.531988 4.239813 6.277809 0.000000 5 N 4.945800 3.359015 6.046695 2.975090 0.000000 6 N 2.557870 5.327373 8.662342 3.073593 4.833601 7 N 5.861002 4.480927 6.296042 2.843598 1.349866 8 N 7.011066 4.494437 5.887325 4.798606 2.184217 9 N 9.332588 12.795166 15.667424 9.446005 11.151805 10 C 3.792983 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128354 6.341197 2.383590 3.809155 12 C 3.549674 2.879242 6.364103 2.397011 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824994 14 C 3.953201 4.167430 6.369380 2.794425 4.992098 15 C 1.745063 4.153225 7.799631 2.982107 4.282715 16 C 5.203666 1.353452 3.579491 3.718561 3.279625 17 C 6.194915 3.606923 3.604356 2.740857 3.635015 18 C 2.534963 6.237595 9.914640 4.311609 5.638768 19 C 6.511302 2.334947 2.339200 4.848960 4.315502 20 C 7.345608 4.101550 2.349470 4.125809 4.594469 21 C 5.787841 3.381584 5.783205 4.211277 1.340071 22 C 1.711849 5.982565 10.096138 5.037012 5.778072 23 C 7.454663 3.585158 1.338515 4.976635 4.854377 24 C 3.973771 7.607296 11.057445 5.101448 6.625367 25 C 6.977932 4.984520 6.169857 4.057934 2.082963 26 C 4.699757 8.691293 12.360058 6.455451 7.725943 27 C 4.959940 8.027197 10.980405 4.830958 6.755701 28 C 6.070184 9.959424 13.450744 7.374946 8.764917 29 C 6.275323 9.383599 12.189755 5.998278 7.919903 30 C 6.752025 10.275543 13.378088 7.182923 8.856054 31 C 8.175699 11.662300 14.629013 8.408565 10.105474 32 H 2.792026 2.403767 6.047045 3.294182 4.037721 33 H 3.250887 3.868824 7.398658 2.520912 2.072708 34 H 3.180726 2.292145 6.432457 3.337900 2.055078 35 H 4.378759 4.994725 6.932755 2.495479 5.172113 36 H 4.823068 3.999324 5.441033 3.070651 5.113310 37 H 3.908757 4.695644 7.048280 3.821495 5.900650 38 H 5.136550 4.527651 6.318002 0.971577 2.520437 39 H 6.388155 4.477819 4.487767 2.325221 3.903598 40 H 6.927749 2.574645 2.601779 5.816454 4.980485 41 H 8.293886 5.180879 2.587313 4.749077 5.422137 42 H 5.645998 2.965593 5.842186 4.860507 2.124512 43 H 2.444680 6.784668 11.051943 6.066698 6.573446 44 H 7.932827 5.979238 6.582504 4.657579 3.120407 45 H 4.431688 8.663907 12.603851 6.943594 7.931423 46 H 4.881845 7.407861 10.055058 3.920969 6.127718 47 H 6.771003 10.814740 14.443656 8.405929 9.653409 48 H 7.094604 9.859555 12.301064 6.166510 8.256883 6 7 8 9 10 6 N 0.000000 7 N 5.183026 0.000000 8 N 7.004689 2.252489 0.000000 9 N 7.585281 10.849637 12.932071 0.000000 10 C 3.196143 2.957063 4.400720 10.313284 0.000000 11 C 2.477244 4.453865 5.823879 10.000094 1.553948 12 C 3.552331 2.418760 3.593668 10.376236 1.543391 13 C 4.629824 3.287487 4.147084 11.734647 1.526369 14 C 2.979497 5.374471 6.881612 10.003634 2.537977 15 C 1.293751 4.920792 6.448208 8.841263 2.524754 16 C 5.497838 4.074258 4.237543 12.850951 2.558710 17 C 5.430630 3.615936 4.528885 12.091687 2.539367 18 C 1.375108 6.043218 7.790796 6.845653 4.381691 19 C 6.820596 4.963929 4.700960 14.136346 3.846561 20 C 6.765712 4.583535 4.966745 13.438003 3.828483 21 C 6.058573 2.197211 1.319333 12.410483 3.519469 22 C 2.308199 6.444248 7.888271 7.757177 4.737666 23 C 7.342043 5.152957 5.027511 14.378021 4.311168 24 C 2.445797 6.799626 8.708925 5.379374 5.489865 25 C 6.488056 1.320565 1.351530 11.993317 4.057535 26 C 3.731525 7.950517 9.767513 4.820269 6.767899 27 C 2.814646 6.665053 8.758949 4.822746 5.556660 28 C 4.861069 8.834300 10.739974 3.501490 7.865029 29 C 4.195751 7.693271 9.828412 3.503691 6.846351 30 C 5.051556 8.723407 10.772426 2.586546 7.903977 31 C 6.444538 9.869435 11.943110 1.159134 9.221544 32 H 3.318406 4.921460 5.907281 10.901194 2.133795 33 H 2.983630 2.711938 4.198174 9.398877 2.148317 34 H 3.948041 3.294560 3.911826 10.978630 2.193774 35 H 2.718294 5.308210 7.079376 9.188212 2.805299 36 H 4.009931 5.448560 6.768666 10.943978 2.747712 37 H 3.225460 6.382633 7.832361 10.058875 3.485065 38 H 3.771875 2.024624 4.126166 9.658243 1.926766 39 H 5.186276 3.568066 4.906312 11.371194 2.703086 40 H 7.562358 5.763762 5.177817 14.987373 4.705402 41 H 7.497676 5.195363 5.611230 13.830292 4.698548 42 H 6.360709 3.221402 2.146713 12.972958 3.912053 43 H 3.347148 7.273234 8.611670 7.729910 5.745985 44 H 7.220671 2.096426 2.142850 12.236052 4.891910 45 H 4.092262 8.317104 9.970021 5.620734 7.052033 46 H 2.429814 5.952409 8.106807 5.641594 4.783982 47 H 5.825501 9.764288 11.602589 3.480165 8.838622 48 H 4.822830 7.867146 10.067457 3.484239 7.180249 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525090 0.000000 14 C 1.526036 3.888266 3.061546 0.000000 15 C 1.499691 2.867708 3.844899 2.480400 0.000000 16 C 3.169647 3.064034 1.389536 3.858293 4.479691 17 C 3.531872 3.652833 1.392085 3.569158 4.867826 18 C 3.658556 4.376103 5.854070 4.257381 2.213509 19 C 4.438240 4.369293 2.442852 4.869295 5.811215 20 C 4.705964 4.807704 2.431211 4.633198 6.121452 21 C 4.792490 2.524273 3.430213 5.995450 5.367915 22 C 3.902427 4.461882 6.132112 4.768149 2.429738 23 C 5.048240 5.069983 2.784825 5.167884 6.493158 24 C 4.915217 5.508092 6.981472 5.285531 3.572004 25 C 5.581863 3.462035 4.001982 6.490049 6.151607 26 C 6.145265 6.625466 8.270995 6.570174 4.715966 27 C 5.181855 5.786661 6.988473 5.292953 4.101435 28 C 7.329154 7.760203 9.367134 7.627596 5.958361 29 C 6.539212 7.055132 8.251968 6.554626 5.483142 30 C 7.503374 7.952874 9.363908 7.625690 6.284008 31 C 8.874733 9.279218 10.659632 8.923481 7.692765 32 H 1.090909 2.809883 2.624662 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157852 2.616022 34 H 2.714710 1.085759 2.893522 4.194755 3.000053 35 H 2.150169 4.148591 3.528790 1.086877 2.711540 36 H 2.164087 4.222810 2.687506 1.088777 3.431084 37 H 2.158443 4.687311 3.998951 1.088529 2.728593 38 H 3.215682 2.421215 2.687098 3.747322 3.731801 39 H 3.705787 3.898964 2.123131 3.542359 4.879642 40 H 5.157653 5.039497 3.415598 5.665179 6.461246 41 H 5.579984 5.722158 3.413909 5.319239 6.970772 42 H 4.941488 2.860346 3.750644 6.231075 5.504998 43 H 4.934605 5.319149 7.125325 5.813650 3.485945 44 H 6.436958 4.441599 4.785255 7.210744 7.007646 45 H 6.334629 6.780177 8.538478 6.894225 4.845178 46 H 4.521980 5.207675 6.144372 4.512420 3.688530 47 H 8.268997 8.651635 10.348430 8.608274 6.854205 48 H 6.997459 7.504761 8.500793 6.866421 6.111116 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608861 6.740133 0.000000 19 C 1.380129 2.779812 7.963810 0.000000 20 C 2.748247 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188864 6.810102 4.132189 4.811297 22 C 6.622015 7.215988 1.368383 7.974854 8.487405 23 C 2.358232 2.380572 8.589996 1.383476 1.382255 24 C 7.873387 7.707104 1.466546 9.218347 9.076058 25 C 4.522087 4.152406 7.324315 5.120008 4.785253 26 C 9.082693 9.060436 2.503790 10.443887 10.427431 27 C 8.062475 7.476712 2.472042 9.353557 8.844248 28 C 10.269848 10.044232 3.769026 11.621627 11.421966 29 C 9.376157 8.636413 3.748346 10.648650 9.991188 30 C 10.406924 9.859913 4.259136 11.720196 11.229666 31 C 11.747987 11.072225 5.686527 13.045326 12.430082 32 H 2.760759 3.816063 4.307098 3.974607 4.780524 33 H 4.116627 4.454891 3.600518 5.440114 5.705875 34 H 2.947700 4.203563 4.620038 4.235608 5.206022 35 H 4.577504 3.790569 4.033218 5.596507 4.954513 36 H 3.410538 2.925406 5.315523 4.185819 3.783052 37 H 4.577626 4.560715 4.306398 5.530239 5.511777 38 H 3.955561 2.861759 4.878230 5.004397 4.169974 39 H 3.341415 1.079707 6.513496 3.859448 2.144349 40 H 2.146760 3.858597 8.627506 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079580 42 H 3.337449 4.694701 7.037960 4.003421 5.209333 43 H 7.533544 8.247659 2.209211 8.877622 9.507126 44 H 5.391200 4.668306 8.064590 5.860739 5.183912 45 H 9.207913 9.454687 2.733982 10.574553 10.798408 46 H 7.297971 6.518298 2.654317 8.542125 7.872356 47 H 11.200140 11.071669 4.642962 12.561959 12.449124 48 H 9.711898 8.716115 4.613208 10.926842 10.034023 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763965 8.793905 0.000000 24 C 7.855617 2.533940 9.729639 0.000000 25 C 2.084465 7.646386 5.213789 8.082051 0.000000 26 C 8.894185 3.025429 11.029765 1.398348 9.194397 27 C 8.061444 3.762848 9.671669 1.398261 7.945479 28 C 9.963852 4.404579 12.121822 2.416877 10.058863 29 C 9.225709 4.943092 10.895436 2.416971 8.927205 30 C 10.118890 5.206625 12.066179 2.792831 9.941515 31 C 11.367746 6.610792 13.329300 4.220242 11.045875 32 H 4.770650 4.224789 4.818004 5.677294 5.910545 33 H 3.242815 3.771049 6.090845 4.616686 3.878310 34 H 2.644686 4.384670 5.191423 5.897589 4.125513 35 H 6.310055 4.835081 5.723769 4.810853 6.487526 36 H 5.977601 5.788438 4.313054 6.336917 6.423143 37 H 6.866263 4.695715 5.916846 5.335804 7.509463 38 H 3.744256 5.583436 5.056323 5.568243 3.225022 39 H 4.676991 7.180472 3.364923 7.309979 4.235168 40 H 4.579958 8.490252 2.155678 9.945901 5.813377 41 H 5.646046 9.351299 2.135780 9.736807 5.299494 42 H 1.077184 6.804328 4.890045 8.198390 3.140979 43 H 7.494803 1.076210 9.760315 2.939981 8.429540 44 H 3.124942 8.495830 5.741671 8.693383 1.076915 45 H 9.011402 2.729670 11.279768 2.155526 9.531907 46 H 7.460072 4.019062 8.763204 2.137852 7.239234 47 H 10.810584 5.065859 13.112106 3.397103 10.963958 48 H 9.577780 5.880657 11.040710 3.397268 9.060646 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419586 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801122 6.111392 8.060217 7.485261 8.364348 33 H 5.683068 4.930954 6.780167 6.161413 6.991177 34 H 6.904085 6.389609 8.133014 7.699978 8.489206 35 H 6.154088 4.566804 7.078245 5.745353 6.907967 36 H 7.641044 6.261774 8.679121 7.487898 8.616816 37 H 6.509863 5.479059 7.585265 6.717421 7.680316 38 H 6.877165 5.237984 7.731408 6.311477 7.489425 39 H 8.691684 6.901303 9.567382 7.968619 9.250526 40 H 11.114514 10.187410 12.340984 11.509924 12.527436 41 H 11.112872 9.373165 12.032930 10.440342 11.731626 42 H 9.171252 8.561929 10.321361 9.782467 10.604425 43 H 2.918816 4.306087 4.251697 5.305735 5.288021 44 H 9.808506 8.415278 10.570415 9.286899 10.335064 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389362 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861572 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761018 0.000000 33 H 8.306495 3.327102 0.000000 34 H 9.856758 2.570076 1.773805 0.000000 35 H 8.143538 3.051623 4.220281 4.676703 0.000000 36 H 9.884966 2.508025 4.710715 4.521302 1.771462 37 H 8.978612 2.481899 4.887178 4.824643 1.768657 38 H 8.657742 4.021543 2.529934 3.476781 3.440755 39 H 10.394509 4.259559 4.486746 4.652157 3.443396 40 H 13.879140 4.514131 6.118354 4.702420 6.482686 41 H 12.867567 5.747777 6.554956 6.208614 5.499030 42 H 11.900196 4.686918 3.637229 2.543452 6.701519 43 H 6.622185 5.159572 4.588941 5.145658 5.893032 44 H 11.350429 6.844946 4.764526 5.173377 7.097590 45 H 4.571777 6.839157 5.867922 6.892891 6.635818 46 H 4.588669 5.532916 4.465607 5.913713 3.687694 47 H 2.665194 8.940585 7.656420 8.957686 8.102601 48 H 2.666931 8.006100 6.664174 8.250613 5.947564 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922992 4.784953 0.000000 39 H 3.028834 4.587633 2.402013 0.000000 40 H 5.014928 6.205150 5.974239 4.938198 0.000000 41 H 4.424303 6.190698 4.727873 2.497203 4.284116 42 H 6.213481 6.991137 4.555043 5.339298 4.215643 43 H 6.831305 5.669619 6.558421 8.232402 9.326668 44 H 7.099130 8.263968 3.743663 4.595564 6.582424 45 H 7.974379 6.750638 7.385343 9.197495 11.157809 46 H 5.407325 4.835728 4.356554 5.888447 9.426331 47 H 9.672803 8.510467 8.749129 10.620523 13.244719 48 H 7.710211 7.102855 6.418413 7.943985 11.844322 41 42 43 44 45 41 H 0.000000 42 H 6.129864 0.000000 43 H 10.389992 7.450795 0.000000 44 H 5.499782 4.153195 9.282412 0.000000 45 H 11.556333 9.167777 2.261181 10.223938 0.000000 46 H 8.355410 8.021686 4.768582 7.681647 4.279782 47 H 13.081426 11.122969 4.704100 11.483358 2.451527 48 H 10.377551 10.221983 6.322823 9.309100 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477897 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624332 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3673556818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3275227607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000005 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3310 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 5 cycles NFock= 5 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 0.000000254 -0.000003114 -0.000002108 2 9 0.000000100 -0.000003818 -0.000001351 3 9 0.000000453 -0.000000410 -0.000001624 4 8 -0.000000159 0.000001693 0.000000553 5 7 -0.000000706 -0.000001935 0.000002703 6 7 0.000000399 0.000000265 -0.000001251 7 7 -0.000000927 -0.000000387 0.000003739 8 7 -0.000001355 -0.000002568 0.000004835 9 7 -0.000000276 0.000005635 0.000001815 10 6 -0.000000037 -0.000000396 -0.000000081 11 6 0.000000539 -0.000000742 -0.000002194 12 6 -0.000000443 -0.000001989 0.000001234 13 6 0.000000214 -0.000000269 -0.000000675 14 6 0.000000934 0.000001007 -0.000003484 15 6 0.000000448 -0.000001375 -0.000001657 16 6 0.000000113 -0.000002122 -0.000001108 17 6 0.000000172 0.000001302 -0.000000421 18 6 0.000000119 -0.000000391 -0.000001040 19 6 0.000000368 -0.000002140 -0.000001468 20 6 0.000000217 0.000001325 -0.000000738 21 6 -0.000001091 -0.000003206 0.000003626 22 6 0.000000383 -0.000002810 -0.000001438 23 6 0.000000280 -0.000000395 -0.000001473 24 6 0.000000186 0.000000773 -0.000000344 25 6 -0.000001342 -0.000000668 0.000005147 26 6 -0.000000019 0.000000017 -0.000000289 27 6 0.000000003 0.000002716 0.000000136 28 6 -0.000000021 0.000001269 0.000000525 29 6 -0.000000221 0.000003953 0.000000599 30 6 -0.000000128 0.000003282 0.000000692 31 6 0.000000248 0.000004717 0.000001426 32 1 0.000000607 -0.000002033 -0.000002794 33 1 -0.000000564 -0.000001658 0.000001651 34 1 -0.000000215 -0.000003493 0.000000567 35 1 0.000000827 0.000002348 -0.000002790 36 1 0.000001025 0.000001341 -0.000003688 37 1 0.000001281 0.000000771 -0.000004821 38 1 -0.000000402 0.000001448 0.000001879 39 1 0.000000125 0.000002649 0.000000013 40 1 0.000000323 -0.000003498 -0.000001982 41 1 0.000000290 0.000002660 -0.000000586 42 1 -0.000000921 -0.000004675 0.000002756 43 1 0.000000196 -0.000003510 -0.000001337 44 1 -0.000001554 0.000000335 0.000006155 45 1 0.000000115 -0.000001443 -0.000000769 46 1 0.000000157 0.000003215 0.000000059 47 1 0.000000019 0.000000820 0.000000347 48 1 -0.000000014 0.000005507 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000080 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= 3.41D-11 DEPred=-5.41D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.01484661D-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: 0.55718 0.44282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 0.00000 3.23493 R3 2.55765 0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 0.00000 -0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 -0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 -0.00000 0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 -0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 -0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 0.00000 2.11866 A38 2.17793 0.00000 -0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 -0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 -0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 -0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 -0.00000 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2.07134 -0.00000 -0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 0.00000 2.10154 A77 2.09034 -0.00000 -0.00000 0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 -0.00000 0.00000 2.10125 A80 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 -0.00000 0.00000 -0.00000 3.13504 D5 -2.87138 -0.00000 -0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 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D116 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 -0.00000 0.00000 -0.00000 -0.00250 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.076156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591593 2.605001 2 9 0 -3.552947 -0.920478 1.743587 3 9 0 -6.929920 -0.948430 -1.487247 4 8 0 -0.781898 0.294428 -1.226482 5 7 0 -2.161068 1.985833 0.795447 6 7 0 1.557128 -1.052893 0.243437 7 7 0 -1.950206 2.721892 -0.316259 8 7 0 -3.767435 3.465806 0.787360 9 7 0 8.635629 0.817359 -1.739860 10 6 0 -1.499677 -0.194215 -0.122505 11 6 0 -0.867836 -1.558414 0.270548 12 6 0 -1.360731 0.809225 1.041908 13 6 0 -2.968095 -0.399476 -0.485020 14 6 0 -0.773103 -2.485073 -0.938219 15 6 0 0.485782 -1.379682 0.890908 16 6 0 -3.928625 -0.755509 0.453827 17 6 0 -3.409839 -0.237373 -1.795167 18 6 0 2.648445 -0.944542 1.073021 19 6 0 -5.262025 -0.945838 0.152868 20 6 0 -4.739056 -0.419175 -2.150582 21 6 0 -3.254310 2.433103 1.428346 22 6 0 2.387834 -1.199231 2.391994 23 6 0 -5.642914 -0.770320 -1.165511 24 6 0 3.942555 -0.573191 0.491528 25 6 0 -2.938445 3.596717 -0.272013 26 6 0 5.117089 -0.565971 1.250338 27 6 0 4.007946 -0.215532 -0.858634 28 6 0 6.324077 -0.208037 0.682068 29 6 0 5.210749 0.143210 -1.437254 30 6 0 6.377878 0.149733 -0.668851 31 6 0 7.623611 0.518288 -1.260311 32 1 0 -1.528116 -1.995593 1.020872 33 1 0 -0.314400 1.100782 1.115786 34 1 0 -1.681958 0.381171 1.986607 35 1 0 -0.089566 -2.061785 -1.669592 36 1 0 -1.750876 -2.614186 -1.399441 37 1 0 -0.400392 -3.461552 -0.634128 38 1 0 -1.004135 1.236138 -1.314543 39 1 0 -2.679872 0.031785 -2.543812 40 1 0 -5.973354 -1.216791 0.917377 41 1 0 -5.075832 -0.292609 -3.168450 42 1 0 -3.625323 1.984689 2.334769 43 1 0 3.061754 -1.176682 3.230774 44 1 0 -3.056519 4.353978 -1.028558 45 1 0 5.093225 -0.849658 2.293142 46 1 0 3.098816 -0.222902 -1.441297 47 1 0 7.227956 -0.206388 1.273769 48 1 0 5.254370 0.419795 -2.480769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.531998 4.239813 6.277808 0.000000 5 N 4.945806 3.359008 6.046696 2.975090 0.000000 6 N 2.557870 5.327368 8.662342 3.073593 4.833586 7 N 5.861013 4.480916 6.296032 2.843595 1.349866 8 N 7.011069 4.494426 5.887327 4.798607 2.184216 9 N 9.332588 12.795149 15.667422 9.445995 11.151761 10 C 3.792987 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549680 2.879242 6.364106 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953198 4.167442 6.369388 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982112 4.282711 16 C 5.203663 1.353452 3.579491 3.718561 3.279621 17 C 6.194915 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237587 9.914638 4.311613 5.638755 19 C 6.511297 2.334947 2.339200 4.848959 4.315499 20 C 7.345605 4.101551 2.349470 4.125808 4.594472 21 C 5.787841 3.381577 5.783213 4.211278 1.340071 22 C 1.711849 5.982559 10.096135 5.037021 5.778071 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607286 11.057443 5.101448 6.625344 25 C 6.977940 4.984507 6.169848 4.057933 2.082963 26 C 4.699757 8.691288 12.360059 6.455460 7.725944 27 C 4.959938 8.027178 10.980400 4.830939 6.755644 28 C 6.070184 9.959417 13.450745 7.374952 8.764908 29 C 6.275321 9.383579 12.189751 5.998259 7.919843 30 C 6.752024 10.275529 13.378087 7.182916 8.856017 31 C 8.175698 11.662285 14.629013 8.408557 10.105433 32 H 2.792026 2.403773 6.047040 3.294182 4.037722 33 H 3.250902 3.868826 7.398659 2.520908 2.072708 34 H 3.180723 2.292148 6.432464 3.337899 2.055079 35 H 4.378756 4.994735 6.932766 2.495477 5.172112 36 H 4.823065 3.999341 5.441043 3.070646 5.113312 37 H 3.908751 4.695656 7.048286 3.821494 5.900650 38 H 5.136562 4.527648 6.317997 0.971577 2.520436 39 H 6.388156 4.477819 4.487767 2.325220 3.903603 40 H 6.927743 2.574645 2.601779 5.816454 4.980481 41 H 8.293884 5.180879 2.587313 4.749076 5.422142 42 H 5.645992 2.965591 5.842204 4.860509 2.124512 43 H 2.444681 6.784661 11.051939 6.066709 6.573446 44 H 7.932837 5.979224 6.582488 4.657577 3.120407 45 H 4.431689 8.663909 12.603853 6.943613 7.931448 46 H 4.881842 7.407836 10.055050 3.920933 6.127635 47 H 6.771003 10.814736 14.443659 8.405940 9.653414 48 H 7.094602 9.859531 12.301059 6.166481 8.256803 6 7 8 9 10 6 N 0.000000 7 N 5.183016 0.000000 8 N 7.004675 2.252489 0.000000 9 N 7.585280 10.849598 12.932018 0.000000 10 C 3.196138 2.957059 4.400720 10.313270 0.000000 11 C 2.477244 4.453863 5.823879 10.000094 1.553948 12 C 3.552314 2.418759 3.593668 10.376199 1.543390 13 C 4.629821 3.287479 4.147084 11.734637 1.526369 14 C 2.979502 5.374467 6.881614 10.003645 2.537978 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497835 4.074247 4.237538 12.850939 2.558710 17 C 5.430630 3.615930 4.528892 12.091683 2.539367 18 C 1.375108 6.043213 7.790782 6.845653 4.381687 19 C 6.820594 4.963917 4.700956 14.136338 3.846561 20 C 6.765712 4.583528 4.966753 13.438002 3.828483 21 C 6.058557 2.197211 1.319333 12.410431 3.519471 22 C 2.308199 6.444256 7.888267 7.757176 4.737668 23 C 7.342042 5.152947 5.027513 14.378017 4.311168 24 C 2.445797 6.799612 8.708901 5.379374 5.489858 25 C 6.488046 1.320565 1.351530 11.993272 4.057533 26 C 3.731523 7.950530 9.767515 4.820270 6.767901 27 C 2.814648 6.664998 8.758886 4.822745 5.556640 28 C 4.861068 8.834303 10.739964 3.501492 7.865027 29 C 4.195752 7.693212 9.828344 3.503690 6.846330 30 C 5.051555 8.723377 10.772385 2.586546 7.903965 31 C 6.444539 9.869401 11.943063 1.159134 9.221531 32 H 3.318406 4.921458 5.907280 10.901195 2.133795 33 H 2.983609 2.711939 4.198173 9.398832 2.148316 34 H 3.948019 3.294560 3.911826 10.978589 2.193774 35 H 2.718298 5.308206 7.079378 9.188222 2.805300 36 H 4.009935 5.448554 6.768671 10.943988 2.747713 37 H 3.225468 6.382629 7.832363 10.058896 3.485065 38 H 3.771874 2.024620 4.126166 9.658225 1.926766 39 H 5.186276 3.568064 4.906323 11.371193 2.703085 40 H 7.562356 5.763750 5.177809 14.987363 4.705402 41 H 7.497677 5.195358 5.611241 13.830294 4.698548 42 H 6.360689 3.221403 2.146713 12.972902 3.912056 43 H 3.347149 7.273243 8.611666 7.729909 5.745987 44 H 7.220662 2.096426 2.142850 12.236010 4.891907 45 H 4.092258 8.317143 9.970051 5.620736 7.052043 46 H 2.429818 5.952323 8.106719 5.641594 4.783949 47 H 5.825499 9.764306 11.602596 3.480167 8.838626 48 H 4.822832 7.867062 10.067364 3.484238 7.180221 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888266 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858303 4.479690 17 C 3.531870 3.652835 1.392085 3.569159 4.867826 18 C 3.658556 4.376089 5.854067 4.257383 2.213509 19 C 4.438242 4.369294 2.442852 4.869305 5.811213 20 C 4.705962 4.807706 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995454 5.367909 22 C 3.902427 4.461879 6.132112 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167891 6.493157 24 C 4.915217 5.508070 6.981468 5.285536 3.572004 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145263 6.625463 8.270997 6.570167 4.715965 27 C 5.181856 5.786611 6.988459 5.292975 4.101436 28 C 7.329153 7.760192 9.367134 7.627594 5.958360 29 C 6.539213 7.055081 8.251954 6.554647 5.483143 30 C 7.503373 7.952842 9.363901 7.625700 6.284008 31 C 8.874733 9.279184 10.659624 8.923493 7.692765 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157848 2.616020 34 H 2.714709 1.085759 2.893526 4.194756 3.000042 35 H 2.150169 4.148588 3.528797 1.086877 2.711540 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421214 2.687095 3.747320 3.731806 39 H 3.705784 3.898966 2.123131 3.542355 4.879642 40 H 5.157656 5.039498 3.415598 5.665191 6.461244 41 H 5.579982 5.722161 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750653 6.231082 5.504989 43 H 4.934606 5.319148 7.125324 5.813649 3.485945 44 H 6.436955 4.441599 4.785246 7.210740 7.007646 45 H 6.334625 6.780194 8.538485 6.894207 4.845175 46 H 4.521983 5.207605 6.144351 4.512456 3.688531 47 H 8.268995 8.651634 10.348433 8.608266 6.854204 48 H 6.997461 7.504697 8.500773 6.866452 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740133 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188874 6.810084 4.132191 4.811308 22 C 6.622011 7.215989 1.368383 7.974850 8.487405 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873381 7.707103 1.466546 9.218342 9.076058 25 C 4.522076 4.152404 7.324308 5.119996 4.785250 26 C 9.082692 9.060441 2.503790 10.443885 10.427435 27 C 8.062461 7.476704 2.472042 9.353546 8.844243 28 C 10.269845 10.044236 3.769026 11.621624 11.421970 29 C 9.376142 8.636405 3.748345 10.648639 9.991183 30 C 10.406915 9.859911 4.259135 11.720189 11.229666 31 C 11.747977 11.072222 5.686527 13.045318 12.430082 32 H 2.760759 3.816057 4.307098 3.974605 4.780518 33 H 4.116628 4.454891 3.600504 5.440115 5.705875 34 H 2.947705 4.203568 4.620015 4.235614 5.206028 35 H 4.577514 3.790575 4.033220 5.596519 4.954521 36 H 3.410553 2.925405 5.315525 4.185834 3.783055 37 H 4.577635 4.560714 4.306403 5.530249 5.511778 38 H 3.955557 2.861756 4.878234 5.004392 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337457 4.694716 7.037937 4.003433 5.209351 43 H 7.533539 8.247660 2.209211 8.877617 9.507126 44 H 5.391186 4.668301 8.064587 5.860723 5.183904 45 H 9.207916 9.454695 2.733981 10.574555 10.798415 46 H 7.297951 6.518284 2.654316 8.542110 7.872347 47 H 11.200140 11.071676 4.642962 12.561959 12.449130 48 H 9.711879 8.716102 4.613208 10.926827 10.034015 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855590 2.533940 9.729637 0.000000 25 C 2.084465 7.646391 5.213781 8.082035 0.000000 26 C 8.894181 3.025430 11.029767 1.398348 9.194409 27 C 8.061383 3.762846 9.671662 1.398261 7.945420 28 C 9.963837 4.404579 12.121823 2.416877 10.058864 29 C 9.225644 4.943090 10.895430 2.416971 8.927142 30 C 10.118847 5.206624 12.066176 2.792830 9.941481 31 C 11.367698 6.610791 13.329297 4.220242 11.045835 32 H 4.770652 4.224789 4.818000 5.677295 5.910542 33 H 3.242814 3.771052 6.090845 4.616660 3.878310 34 H 2.644687 4.384657 5.191430 5.897560 4.125513 35 H 6.310058 4.835079 5.723779 4.810857 6.487525 36 H 5.977609 5.788437 4.313064 6.336922 6.423140 37 H 6.866266 4.695713 5.916852 5.335814 7.509461 38 H 3.744256 5.583448 5.056319 5.568241 3.225021 39 H 4.677002 7.180476 3.364922 7.309981 4.235171 40 H 4.579958 8.490246 2.155678 9.945895 5.813363 41 H 5.646059 9.351300 2.135780 9.736809 5.299493 42 H 1.077184 6.804313 4.890062 8.198357 3.140979 43 H 7.494795 1.076210 9.760312 2.939980 8.429546 44 H 3.124942 8.495839 5.741657 8.693371 1.076915 45 H 9.011422 2.729673 11.279772 2.155525 9.531946 46 H 7.459988 4.019059 8.763193 2.137852 7.239146 47 H 10.810583 5.065860 13.112109 3.397103 10.963976 48 H 9.577694 5.880654 11.040701 3.397268 9.060555 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111395 8.060216 7.485264 8.364349 33 H 5.683066 4.930891 6.780154 6.161350 6.991138 34 H 6.904072 6.389558 8.132994 7.699926 8.489169 35 H 6.154081 4.566826 7.078242 5.745374 6.907976 36 H 7.641038 6.261792 8.679119 7.487916 8.616824 37 H 6.509854 5.479096 7.585263 6.717457 7.680334 38 H 6.877179 5.237953 7.731416 6.311445 7.489413 39 H 8.691691 6.901297 9.567389 7.968613 9.250526 40 H 11.114511 10.187398 12.340979 11.509912 12.527428 41 H 11.112878 9.373164 12.032937 10.440341 11.731629 42 H 9.171239 8.561868 10.321338 9.782401 10.604378 43 H 2.918818 4.306083 4.251697 5.305732 5.288019 44 H 9.808524 8.415222 10.570422 9.286836 10.335034 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306452 3.327109 0.000000 34 H 9.856718 2.570081 1.773805 0.000000 35 H 8.143548 3.051623 4.220273 4.676701 0.000000 36 H 9.884976 2.508026 4.710713 4.521308 1.771463 37 H 8.978633 2.481899 4.887176 4.824643 1.768657 38 H 8.657727 4.021543 2.529932 3.476781 3.440754 39 H 10.394509 4.259551 4.486744 4.652161 3.443397 40 H 13.879131 4.514131 6.118356 4.702426 6.482699 41 H 12.867571 5.747770 6.554956 6.208620 5.499037 42 H 11.900144 4.686923 3.637227 2.543453 6.701524 43 H 6.622183 5.159573 4.588947 5.145645 5.893030 44 H 11.350392 6.844942 4.764526 5.173377 7.097587 45 H 4.571778 6.839152 5.867946 6.892896 6.635800 46 H 4.588670 5.532920 4.465518 5.913648 3.687734 47 H 2.665194 8.940583 7.656421 8.957675 8.102592 48 H 2.666931 8.006105 6.664094 8.250551 5.947596 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028825 4.587628 2.402013 0.000000 40 H 5.014946 6.205162 5.974234 4.938198 0.000000 41 H 4.424301 6.190697 4.727870 2.497203 4.284116 42 H 6.213495 6.991142 4.555045 5.339313 4.215652 43 H 6.831304 5.669617 6.558434 8.232406 9.326660 44 H 7.099124 8.263964 3.743661 4.595564 6.582405 45 H 7.974362 6.750610 7.385373 9.197506 11.157809 46 H 5.407356 4.835786 4.356497 5.888433 9.426316 47 H 9.672795 8.510456 8.749146 10.620533 13.244717 48 H 7.710239 7.102906 6.418363 7.943974 11.844307 41 42 43 44 45 41 H 0.000000 42 H 6.129884 0.000000 43 H 10.389993 7.450778 0.000000 44 H 5.499776 4.153195 9.282423 0.000000 45 H 11.556341 9.167788 2.261189 10.223984 0.000000 46 H 8.355404 8.021606 4.768576 7.681558 4.279781 47 H 13.081435 11.122958 4.704103 11.483383 2.451529 48 H 10.377547 10.221900 6.322819 9.309006 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682295628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3283966322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 874. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000395 -0.000003526 -0.000002099 2 9 0.000000219 -0.000003800 -0.000001341 3 9 0.000000421 -0.000000416 -0.000001646 4 8 -0.000000055 0.000001493 0.000000507 5 7 -0.000000754 -0.000001851 0.000002659 6 7 0.000000305 0.000000188 -0.000001279 7 7 -0.000001149 -0.000000213 0.000003946 8 7 -0.000001536 -0.000002455 0.000004802 9 7 -0.000000167 0.000005655 0.000001871 10 6 0.000000039 -0.000000377 -0.000000198 11 6 0.000000527 -0.000000716 -0.000002153 12 6 -0.000000427 -0.000002000 0.000001253 13 6 0.000000180 -0.000000377 -0.000000677 14 6 0.000000946 0.000001086 -0.000003439 15 6 0.000000360 -0.000001044 -0.000001763 16 6 0.000000214 -0.000002078 -0.000001186 17 6 0.000000146 0.000001311 -0.000000428 18 6 0.000000285 -0.000000601 -0.000001027 19 6 0.000000235 -0.000002163 -0.000001566 20 6 0.000000283 0.000001333 -0.000000724 21 6 -0.000001007 -0.000003291 0.000003551 22 6 0.000000224 -0.000002479 -0.000001352 23 6 0.000000323 -0.000000398 -0.000001358 24 6 0.000000189 0.000000746 -0.000000407 25 6 -0.000001046 -0.000000805 0.000005083 26 6 0.000000097 0.000000108 -0.000000322 27 6 0.000000107 0.000002683 0.000000109 28 6 -0.000000013 0.000001388 0.000000129 29 6 0.000000153 0.000003959 0.000000777 30 6 0.000000054 0.000003322 0.000000750 31 6 -0.000000452 0.000004509 0.000001531 32 1 0.000000607 -0.000002032 -0.000002780 33 1 -0.000000522 -0.000001722 0.000001706 34 1 -0.000000319 -0.000003452 0.000000602 35 1 0.000000815 0.000002343 -0.000002787 36 1 0.000001012 0.000001358 -0.000003692 37 1 0.000001270 0.000000761 -0.000004817 38 1 -0.000000412 0.000001503 0.000001848 39 1 0.000000098 0.000002651 0.000000049 40 1 0.000000342 -0.000003507 -0.000001966 41 1 0.000000279 0.000002666 -0.000000584 42 1 -0.000000959 -0.000004694 0.000002803 43 1 0.000000174 -0.000003485 -0.000001333 44 1 -0.000001591 0.000000356 0.000006184 45 1 0.000000113 -0.000001399 -0.000000730 46 1 0.000000127 0.000003182 0.000000037 47 1 -0.000000081 0.000000834 0.000000337 48 1 -0.000000048 0.000005447 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000037 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= -3.14D-11 DEPred=-3.08D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.83859285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 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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=-7.569461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591576 2.605001 2 9 0 -3.552951 -0.920499 1.743580 3 9 0 -6.929913 -0.948436 -1.487267 4 8 0 -0.781897 0.294446 -1.226468 5 7 0 -2.161084 1.985832 0.795465 6 7 0 1.557132 -1.052888 0.243436 7 7 0 -1.950215 2.721902 -0.316233 8 7 0 -3.767459 3.465798 0.787375 9 7 0 8.635641 0.817318 -1.739874 10 6 0 -1.499679 -0.194207 -0.122498 11 6 0 -0.867833 -1.558406 0.270548 12 6 0 -1.360744 0.809225 1.041923 13 6 0 -2.968094 -0.399473 -0.485021 14 6 0 -0.773098 -2.485059 -0.938223 15 6 0 0.485785 -1.379672 0.890907 16 6 0 -3.928626 -0.755520 0.453819 17 6 0 -3.409835 -0.237359 -1.795167 18 6 0 2.648449 -0.944533 1.073019 19 6 0 -5.262023 -0.945853 0.152854 20 6 0 -4.739049 -0.419164 -2.150589 21 6 0 -3.254334 2.433091 1.428357 22 6 0 2.387837 -1.199214 2.391993 23 6 0 -5.642909 -0.770323 -1.165524 24 6 0 3.942560 -0.573191 0.491524 25 6 0 -2.938458 3.596722 -0.271989 26 6 0 5.117088 -0.565933 1.250343 27 6 0 4.007959 -0.215576 -0.858650 28 6 0 6.324078 -0.208010 0.682070 29 6 0 5.210764 0.143155 -1.437273 30 6 0 6.377887 0.149713 -0.668862 31 6 0 7.623621 0.518256 -1.260324 32 1 0 -1.528111 -1.995591 1.020871 33 1 0 -0.314415 1.100786 1.115810 34 1 0 -1.681977 0.381163 1.986616 35 1 0 -0.089564 -2.061764 -1.669595 36 1 0 -1.750871 -2.614173 -1.399444 37 1 0 -0.400382 -3.461538 -0.634138 38 1 0 -1.004135 1.236157 -1.314523 39 1 0 -2.679867 0.031811 -2.543808 40 1 0 -5.973354 -1.216817 0.917358 41 1 0 -5.075822 -0.292589 -3.168457 42 1 0 -3.625354 1.984667 2.334772 43 1 0 3.061756 -1.176664 3.230774 44 1 0 -3.056529 4.353989 -1.028527 45 1 0 5.093218 -0.849581 2.293157 46 1 0 3.098833 -0.222974 -1.441320 47 1 0 7.227952 -0.206333 1.273778 48 1 0 5.254391 0.419703 -2.480797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712905 4.673652 0.000000 4 O 4.531988 4.239814 6.277808 0.000000 5 N 4.945798 3.359014 6.046695 2.975089 0.000000 6 N 2.557870 5.327373 8.662342 3.073594 4.833600 7 N 5.861000 4.480924 6.296038 2.843596 1.349866 8 N 7.011063 4.494435 5.887323 4.798605 2.184217 9 N 9.332588 12.795165 15.667424 9.446004 11.151800 10 C 3.792982 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128356 6.341198 2.383591 3.809155 12 C 3.549672 2.879243 6.364104 2.397010 1.444192 13 C 4.968296 2.362242 4.123332 2.410545 2.824993 14 C 3.953202 4.167433 6.369382 2.794425 4.992098 15 C 1.745063 4.153225 7.799631 2.982108 4.282714 16 C 5.203665 1.353452 3.579491 3.718561 3.279624 17 C 6.194914 3.606923 3.604356 2.740856 3.635014 18 C 2.534962 6.237595 9.914640 4.311610 5.638766 19 C 6.511301 2.334947 2.339200 4.848959 4.315501 20 C 7.345607 4.101551 2.349470 4.125809 4.594468 21 C 5.787838 3.381583 5.783205 4.211276 1.340071 22 C 1.711849 5.982565 10.096138 5.037012 5.778071 23 C 7.454662 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607296 11.057445 5.101449 6.625364 25 C 6.977930 4.984517 6.169852 4.057932 2.082963 26 C 4.699757 8.691293 12.360059 6.455453 7.725944 27 C 4.959940 8.027196 10.980404 4.830955 6.755693 28 C 6.070184 9.959425 13.450744 7.374948 8.764917 29 C 6.275322 9.383597 12.189754 5.998276 7.919894 30 C 6.752024 10.275542 13.378088 7.182922 8.856050 31 C 8.175699 11.662299 14.629013 8.408565 10.105469 32 H 2.792027 2.403769 6.047045 3.294182 4.037721 33 H 3.250886 3.868825 7.398658 2.520911 2.072708 34 H 3.180723 2.292147 6.432459 3.337900 2.055078 35 H 4.378760 4.994727 6.932757 2.495478 5.172112 36 H 4.823069 3.999328 5.441035 3.070651 5.113310 37 H 3.908759 4.695648 7.048282 3.821495 5.900650 38 H 5.136549 4.527651 6.318000 0.971577 2.520435 39 H 6.388154 4.477819 4.487767 2.325221 3.903597 40 H 6.927748 2.574645 2.601779 5.816454 4.980484 41 H 8.293885 5.180879 2.587313 4.749076 5.422137 42 H 5.645994 2.965593 5.842190 4.860507 2.124513 43 H 2.444681 6.784668 11.051943 6.066699 6.573444 44 H 7.932826 5.979234 6.582497 4.657577 3.120406 45 H 4.431688 8.663909 12.603851 6.943597 7.931429 46 H 4.881844 7.407858 10.055056 3.920963 6.127705 47 H 6.771003 10.814740 14.443657 8.405931 9.653412 48 H 7.094603 9.859552 12.301063 6.166506 8.256871 6 7 8 9 10 6 N 0.000000 7 N 5.183025 0.000000 8 N 7.004688 2.252489 0.000000 9 N 7.585280 10.849633 12.932065 0.000000 10 C 3.196143 2.957061 4.400719 10.313282 0.000000 11 C 2.477244 4.453864 5.823879 10.000094 1.553948 12 C 3.552330 2.418760 3.593668 10.376231 1.543390 13 C 4.629824 3.287484 4.147082 11.734645 1.526369 14 C 2.979497 5.374469 6.881611 10.003635 2.537977 15 C 1.293751 4.920792 6.448207 8.841263 2.524754 16 C 5.497838 4.074255 4.237541 12.850949 2.558710 17 C 5.430630 3.615932 4.528883 12.091686 2.539367 18 C 1.375108 6.043217 7.790794 6.845653 4.381690 19 C 6.820597 4.963925 4.700958 14.136345 3.846561 20 C 6.765712 4.583531 4.966744 13.438003 3.828483 21 C 6.058572 2.197211 1.319333 12.410476 3.519469 22 C 2.308199 6.444248 7.888269 7.757176 4.737666 23 C 7.342043 5.152953 5.027509 14.378020 4.311168 24 C 2.445797 6.799625 8.708923 5.379374 5.489864 25 C 6.488056 1.320565 1.351530 11.993312 4.057533 26 C 3.731525 7.950522 9.767516 4.820269 6.767900 27 C 2.814647 6.665045 8.758940 4.822745 5.556658 28 C 4.861069 8.834303 10.739975 3.501491 7.865029 29 C 4.195751 7.693262 9.828403 3.503690 6.846349 30 C 5.051556 8.723404 10.772422 2.586546 7.903976 31 C 6.444538 9.869432 11.943105 1.159134 9.221542 32 H 3.318406 4.921459 5.907280 10.901194 2.133795 33 H 2.983628 2.711938 4.198174 9.398871 2.148317 34 H 3.948038 3.294560 3.911826 10.978625 2.193774 35 H 2.718294 5.308208 7.079375 9.188213 2.805299 36 H 4.009931 5.448558 6.768666 10.943978 2.747713 37 H 3.225460 6.382631 7.832361 10.058875 3.485065 38 H 3.771876 2.024621 4.126164 9.658241 1.926766 39 H 5.186276 3.568063 4.906312 11.371194 2.703085 40 H 7.562358 5.763759 5.177814 14.987372 4.705402 41 H 7.497676 5.195359 5.611228 13.830291 4.698548 42 H 6.360707 3.221403 2.146713 12.972951 3.912054 43 H 3.347149 7.273234 8.611668 7.729909 5.745984 44 H 7.220670 2.096426 2.142850 12.236049 4.891908 45 H 4.092261 8.317113 9.970029 5.620734 7.052035 46 H 2.429815 5.952395 8.106792 5.641594 4.783977 47 H 5.825501 9.764294 11.602593 3.480166 8.838623 48 H 4.822831 7.867134 10.067443 3.484238 7.180245 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525090 0.000000 14 C 1.526036 3.888266 3.061547 0.000000 15 C 1.499691 2.867707 3.844899 2.480400 0.000000 16 C 3.169648 3.064034 1.389536 3.858295 4.479691 17 C 3.531872 3.652833 1.392085 3.569158 4.867826 18 C 3.658556 4.376101 5.854070 4.257381 2.213509 19 C 4.438241 4.369293 2.442852 4.869297 5.811215 20 C 4.705964 4.807704 2.431211 4.633198 6.121452 21 C 4.792490 2.524273 3.430214 5.995451 5.367914 22 C 3.902427 4.461880 6.132111 4.768149 2.429738 23 C 5.048240 5.069984 2.784825 5.167886 6.493158 24 C 4.915217 5.508089 6.981472 5.285532 3.572004 25 C 5.581862 3.462035 4.001979 6.490047 6.151607 26 C 6.145265 6.625467 8.270996 6.570172 4.715966 27 C 5.181855 5.786654 6.988471 5.292956 4.101436 28 C 7.329154 7.760203 9.367135 7.627595 5.958361 29 C 6.539213 7.055125 8.251966 6.554629 5.483143 30 C 7.503374 7.952870 9.363907 7.625691 6.284008 31 C 8.874733 9.279214 10.659632 8.923482 7.692765 32 H 1.090909 2.809884 2.624662 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157851 2.616022 34 H 2.714710 1.085759 2.893524 4.194756 3.000052 35 H 2.150169 4.148591 3.528791 1.086877 2.711540 36 H 2.164087 4.222810 2.687508 1.088777 3.431084 37 H 2.158443 4.687312 3.998952 1.088529 2.728593 38 H 3.215682 2.421214 2.687098 3.747322 3.731802 39 H 3.705787 3.898964 2.123131 3.542358 4.879642 40 H 5.157654 5.039498 3.415598 5.665182 6.461246 41 H 5.579984 5.722158 3.413908 5.319239 6.970772 42 H 4.941489 2.860347 3.750646 6.231077 5.504997 43 H 4.934606 5.319147 7.125324 5.813651 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007645 45 H 6.334628 6.780181 8.538479 6.894220 4.845177 46 H 4.521981 5.207664 6.144369 4.512426 3.688531 47 H 8.268996 8.651636 10.348431 8.608272 6.854205 48 H 6.997459 7.504751 8.500790 6.866426 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608861 6.740133 0.000000 19 C 1.380129 2.779812 7.963810 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188865 6.810100 4.132189 4.811298 22 C 6.622015 7.215987 1.368383 7.974854 8.487405 23 C 2.358232 2.380572 8.589996 1.383476 1.382255 24 C 7.873387 7.707103 1.466546 9.218347 9.076058 25 C 4.522083 4.152402 7.324314 5.120004 4.785249 26 C 9.082694 9.060436 2.503790 10.443887 10.427432 27 C 8.062474 7.476710 2.472042 9.353556 8.844247 28 C 10.269849 10.044233 3.769026 11.621627 11.421967 29 C 9.376155 8.636412 3.748346 10.648649 9.991187 30 C 10.406924 9.859913 4.259135 11.720196 11.229666 31 C 11.747987 11.072224 5.686526 13.045325 12.430082 32 H 2.760760 3.816063 4.307098 3.974607 4.780523 33 H 4.116628 4.454890 3.600517 5.440115 5.705875 34 H 2.947701 4.203564 4.620034 4.235610 5.206024 35 H 4.577505 3.790570 4.033218 5.596509 4.954514 36 H 3.410541 2.925407 5.315523 4.185822 3.783054 37 H 4.577629 4.560715 4.306398 5.530242 5.511778 38 H 3.955560 2.861758 4.878231 5.004396 4.169973 39 H 3.341415 1.079707 6.513496 3.859448 2.144349 40 H 2.146760 3.858597 8.627506 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079580 42 H 3.337451 4.694704 7.037957 4.003424 5.209336 43 H 7.533543 8.247658 2.209211 8.877622 9.507126 44 H 5.391195 4.668301 8.064590 5.860733 5.183906 45 H 9.207914 9.454688 2.733981 10.574554 10.798409 46 H 7.297968 6.518296 2.654317 8.542123 7.872354 47 H 11.200141 11.071671 4.642962 12.561960 12.449125 48 H 9.711895 8.716113 4.613208 10.926840 10.034021 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763966 8.793904 0.000000 24 C 7.855614 2.533940 9.729639 0.000000 25 C 2.084465 7.646386 5.213785 8.082050 0.000000 26 C 8.894186 3.025429 11.029766 1.398348 9.194401 27 C 8.061435 3.762847 9.671668 1.398261 7.945470 28 C 9.963852 4.404579 12.121822 2.416877 10.058866 29 C 9.225700 4.943091 10.895435 2.416971 8.927196 30 C 10.118885 5.206624 12.066179 2.792831 9.941512 31 C 11.367740 6.610791 13.329300 4.220241 11.045871 32 H 4.770651 4.224789 4.818004 5.677294 5.910544 33 H 3.242815 3.771048 6.090845 4.616683 3.878310 34 H 2.644687 4.384667 5.191425 5.897585 4.125513 35 H 6.310055 4.835081 5.723770 4.810853 6.487524 36 H 5.977603 5.788438 4.313057 6.336918 6.423141 37 H 6.866263 4.695716 5.916848 5.335804 7.509462 38 H 3.744255 5.583437 5.056322 5.568243 3.225020 39 H 4.676992 7.180472 3.364922 7.309979 4.235165 40 H 4.579958 8.490252 2.155679 9.945901 5.813373 41 H 5.646047 9.351298 2.135780 9.736807 5.299490 42 H 1.077185 6.804325 4.890048 8.198385 3.140979 43 H 7.494800 1.076210 9.760315 2.939980 8.429539 44 H 3.124942 8.495831 5.741664 8.693382 1.076915 45 H 9.011407 2.729671 11.279769 2.155526 9.531915 46 H 7.460058 4.019061 8.763202 2.137852 7.239220 47 H 10.810586 5.065859 13.112106 3.397103 10.963964 48 H 9.577767 5.880656 11.040709 3.397268 9.060632 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419586 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801121 6.111392 8.060217 7.485262 8.364349 33 H 5.683069 4.930945 6.780167 6.161404 6.991173 34 H 6.904084 6.389601 8.133012 7.699970 8.489201 35 H 6.154086 4.566808 7.078244 5.745356 6.907968 36 H 7.641042 6.261777 8.679120 7.487901 8.616816 37 H 6.509860 5.479064 7.585262 6.717425 7.680317 38 H 6.877168 5.237980 7.731410 6.311473 7.489425 39 H 8.691685 6.901302 9.567383 7.968618 9.250526 40 H 11.114515 10.187409 12.340984 11.509923 12.527436 41 H 11.112872 9.373164 12.032931 10.440341 11.731626 42 H 9.171251 8.561920 10.321359 9.782458 10.604419 43 H 2.918816 4.306086 4.251697 5.305734 5.288020 44 H 9.808512 8.415270 10.570419 9.286890 10.335061 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389362 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861572 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761018 0.000000 33 H 8.306489 3.327104 0.000000 34 H 9.856752 2.570078 1.773806 0.000000 35 H 8.143539 3.051623 4.220280 4.676703 0.000000 36 H 9.884967 2.508025 4.710715 4.521304 1.771462 37 H 8.978613 2.481900 4.887178 4.824644 1.768657 38 H 8.657741 4.021543 2.529933 3.476781 3.440755 39 H 10.394509 4.259558 4.486744 4.652158 3.443395 40 H 13.879139 4.514132 6.118355 4.702422 6.482688 41 H 12.867567 5.747777 6.554955 6.208615 5.499031 42 H 11.900190 4.686920 3.637229 2.543453 6.701520 43 H 6.622184 5.159573 4.588941 5.145654 5.893033 44 H 11.350426 6.844944 4.764526 5.173377 7.097586 45 H 4.571777 6.839156 5.867928 6.892893 6.635814 46 H 4.588669 5.532917 4.465593 5.913703 3.687701 47 H 2.665194 8.940584 7.656422 8.957685 8.102599 48 H 2.666931 8.006101 6.664162 8.250604 5.947569 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922992 4.784953 0.000000 39 H 3.028834 4.587633 2.402013 0.000000 40 H 5.014932 6.205153 5.974238 4.938198 0.000000 41 H 4.424303 6.190699 4.727871 2.497203 4.284116 42 H 6.213484 6.991139 4.555043 5.339301 4.215646 43 H 6.831305 5.669620 6.558422 8.232401 9.326667 44 H 7.099127 8.263965 3.743660 4.595560 6.582418 45 H 7.974375 6.750631 7.385349 9.197496 11.157810 46 H 5.407330 4.835737 4.356546 5.888444 9.426329 47 H 9.672801 8.510463 8.749133 10.620525 13.244719 48 H 7.710216 7.102862 6.418406 7.943983 11.844320 41 42 43 44 45 41 H 0.000000 42 H 6.129868 0.000000 43 H 10.389991 7.450790 0.000000 44 H 5.499775 4.153195 9.282412 0.000000 45 H 11.556334 9.167781 2.261183 10.223948 0.000000 46 H 8.355408 8.021674 4.768580 7.681632 4.279782 47 H 13.081427 11.122969 4.704100 11.483366 2.451528 48 H 10.377550 10.221971 6.322822 9.309086 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477897 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891835 0.0624332 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3676085968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3277756691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2794 2595. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3080 381. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000291 -0.000003299 -0.000002093 2 9 0.000000131 -0.000003794 -0.000001432 3 9 0.000000416 -0.000000416 -0.000001644 4 8 -0.000000082 0.000001542 0.000000539 5 7 -0.000000740 -0.000002045 0.000002926 6 7 0.000000416 0.000000265 -0.000001204 7 7 -0.000000898 -0.000000377 0.000003833 8 7 -0.000001211 -0.000002563 0.000004839 9 7 -0.000000234 0.000005660 0.000001851 10 6 -0.000000014 -0.000000374 -0.000000155 11 6 0.000000547 -0.000000718 -0.000002132 12 6 -0.000000397 -0.000001998 0.000001198 13 6 0.000000150 -0.000000360 -0.000000566 14 6 0.000000918 0.000001018 -0.000003464 15 6 0.000000433 -0.000001238 -0.000001693 16 6 0.000000158 -0.000002118 -0.000001135 17 6 0.000000156 0.000001298 -0.000000419 18 6 0.000000182 -0.000000495 -0.000001041 19 6 0.000000393 -0.000002133 -0.000001473 20 6 0.000000209 0.000001328 -0.000000768 21 6 -0.000001116 -0.000003093 0.000003381 22 6 0.000000326 -0.000002644 -0.000001516 23 6 0.000000298 -0.000000396 -0.000001398 24 6 0.000000069 0.000000738 -0.000000376 25 6 -0.000001614 -0.000000580 0.000005197 26 6 0.000000012 0.000000041 -0.000000316 27 6 0.000000049 0.000002704 0.000000164 28 6 -0.000000004 0.000001256 0.000000541 29 6 -0.000000271 0.000003964 0.000000577 30 6 -0.000000140 0.000003269 0.000000785 31 6 0.000000220 0.000004696 0.000001321 32 1 0.000000613 -0.000002021 -0.000002809 33 1 -0.000000531 -0.000001684 0.000001684 34 1 -0.000000268 -0.000003460 0.000000570 35 1 0.000000841 0.000002359 -0.000002808 36 1 0.000001009 0.000001348 -0.000003695 37 1 0.000001279 0.000000760 -0.000004816 38 1 -0.000000417 0.000001487 0.000001856 39 1 0.000000148 0.000002655 -0.000000005 40 1 0.000000334 -0.000003494 -0.000001985 41 1 0.000000285 0.000002659 -0.000000595 42 1 -0.000000883 -0.000004665 0.000002713 43 1 0.000000187 -0.000003506 -0.000001317 44 1 -0.000001542 0.000000322 0.000006168 45 1 0.000000130 -0.000001438 -0.000000742 46 1 0.000000164 0.000003217 0.000000051 47 1 0.000000005 0.000000820 0.000000332 48 1 -0.000000005 0.000005506 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000059 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= 2.64D-11 DEPred=-7.57D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.11708275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00001 -0.00001 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.139819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591607 2.605001 2 9 0 -3.552943 -0.920456 1.743596 3 9 0 -6.929926 -0.948423 -1.487228 4 8 0 -0.781898 0.294411 -1.226494 5 7 0 -2.161053 1.985834 0.795430 6 7 0 1.557125 -1.052899 0.243440 7 7 0 -1.950198 2.721881 -0.316286 8 7 0 -3.767414 3.465814 0.787342 9 7 0 8.635616 0.817400 -1.739846 10 6 0 -1.499675 -0.194222 -0.122510 11 6 0 -0.867839 -1.558422 0.270548 12 6 0 -1.360718 0.809225 1.041895 13 6 0 -2.968095 -0.399479 -0.485019 14 6 0 -0.773108 -2.485087 -0.938213 15 6 0 0.485779 -1.379691 0.890910 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409842 -0.237388 -1.795166 18 6 0 2.648441 -0.944550 1.073024 19 6 0 -5.262026 -0.945823 0.152882 20 6 0 -4.739061 -0.419187 -2.150576 21 6 0 -3.254287 2.433114 1.428335 22 6 0 2.387832 -1.199245 2.391995 23 6 0 -5.642918 -0.770317 -1.165498 24 6 0 3.942550 -0.573193 0.491532 25 6 0 -2.938433 3.596711 -0.272039 26 6 0 5.117091 -0.566013 1.250332 27 6 0 4.007932 -0.215483 -0.858617 28 6 0 6.324077 -0.208069 0.682065 29 6 0 5.210734 0.143270 -1.437234 30 6 0 6.377869 0.149753 -0.668842 31 6 0 7.623600 0.518320 -1.260298 32 1 0 -1.528122 -1.995595 1.020874 33 1 0 -0.314386 1.100779 1.115763 34 1 0 -1.681941 0.381179 1.986599 35 1 0 -0.089568 -2.061805 -1.669587 36 1 0 -1.750881 -2.614198 -1.399436 37 1 0 -0.400401 -3.461566 -0.634117 38 1 0 -1.004135 1.236120 -1.314562 39 1 0 -2.679876 0.031759 -2.543816 40 1 0 -5.973355 -1.216764 0.917396 41 1 0 -5.075839 -0.292630 -3.168444 42 1 0 -3.625294 1.984711 2.334764 43 1 0 3.061751 -1.176696 3.230776 44 1 0 -3.056511 4.353964 -1.028590 45 1 0 5.093234 -0.849743 2.293124 46 1 0 3.098796 -0.222824 -1.441272 47 1 0 7.227962 -0.206452 1.273758 48 1 0 5.254348 0.419894 -2.480739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532006 4.239813 6.277807 0.000000 5 N 4.945812 3.359002 6.046696 2.975089 0.000000 6 N 2.557870 5.327363 8.662341 3.073593 4.833573 7 N 5.861024 4.480907 6.296025 2.843592 1.349866 8 N 7.011073 4.494416 5.887328 4.798608 2.184216 9 N 9.332587 12.795134 15.667419 9.445984 11.151722 10 C 3.792991 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341197 2.383592 3.809154 12 C 3.549687 2.879241 6.364107 2.397009 1.444192 13 C 4.968297 2.362242 4.123332 2.410544 2.824992 14 C 3.953194 4.167451 6.369393 2.794421 4.992098 15 C 1.745062 4.153221 7.799629 2.982117 4.282709 16 C 5.203661 1.353452 3.579491 3.718561 3.279617 17 C 6.194915 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237580 9.914637 4.311616 5.638745 19 C 6.511294 2.334947 2.339200 4.848958 4.315497 20 C 7.345604 4.101551 2.349470 4.125807 4.594475 21 C 5.787844 3.381570 5.783219 4.211279 1.340071 22 C 1.711849 5.982554 10.096133 5.037029 5.778071 23 C 7.454656 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607277 11.057442 5.101447 6.625326 25 C 6.977949 4.984496 6.169841 4.057932 2.082963 26 C 4.699757 8.691284 12.360060 6.455468 7.725946 27 C 4.959937 8.027161 10.980395 4.830921 6.755593 28 C 6.070183 9.959411 13.450746 7.374956 8.764901 29 C 6.275320 9.383561 12.189746 5.998241 7.919790 30 C 6.752023 10.275516 13.378085 7.182909 8.855985 31 C 8.175698 11.662271 14.629010 8.408548 10.105397 32 H 2.792025 2.403778 6.047035 3.294182 4.037722 33 H 3.250916 3.868826 7.398659 2.520905 2.072707 34 H 3.180723 2.292150 6.432469 3.337899 2.055079 35 H 4.378753 4.994743 6.932775 2.495476 5.172111 36 H 4.823063 3.999355 5.441050 3.070642 5.113313 37 H 3.908745 4.695666 7.048289 3.821493 5.900650 38 H 5.136574 4.527645 6.317993 0.971577 2.520435 39 H 6.388158 4.477819 4.487767 2.325219 3.903607 40 H 6.927739 2.574646 2.601778 5.816453 4.980477 41 H 8.293882 5.180879 2.587313 4.749075 5.422146 42 H 5.645990 2.965587 5.842216 4.860511 2.124512 43 H 2.444682 6.784655 11.051936 6.066716 6.573446 44 H 7.932848 5.979211 6.582477 4.657575 3.120407 45 H 4.431689 8.663911 12.603855 6.943629 7.931473 46 H 4.881840 7.407814 10.055042 3.920900 6.127562 47 H 6.771004 10.814733 14.443661 8.405949 9.653420 48 H 7.094601 9.859508 12.301052 6.166453 8.256732 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004663 2.252489 0.000000 9 N 7.585280 10.849563 12.931973 0.000000 10 C 3.196133 2.957056 4.400720 10.313257 0.000000 11 C 2.477244 4.453861 5.823878 10.000093 1.553948 12 C 3.552301 2.418759 3.593667 10.376167 1.543390 13 C 4.629819 3.287473 4.147083 11.734628 1.526369 14 C 2.979505 5.374463 6.881616 10.003655 2.537978 15 C 1.293751 4.920793 6.448201 8.841263 2.524754 16 C 5.497832 4.074238 4.237532 12.850928 2.558710 17 C 5.430629 3.615926 4.528897 12.091679 2.539366 18 C 1.375108 6.043210 7.790772 6.845653 4.381685 19 C 6.820592 4.963907 4.700951 14.136329 3.846561 20 C 6.765712 4.583523 4.966758 13.437999 3.828483 21 C 6.058543 2.197211 1.319333 12.410386 3.519472 22 C 2.308199 6.444263 7.888266 7.757175 4.737670 23 C 7.342041 5.152940 5.027514 14.378012 4.311168 24 C 2.445797 6.799600 8.708882 5.379374 5.489852 25 C 6.488037 1.320565 1.351530 11.993232 4.057531 26 C 3.731521 7.950542 9.767519 4.820271 6.767903 27 C 2.814649 6.664949 8.758832 4.822745 5.556621 28 C 4.861067 8.834305 10.739958 3.501492 7.865026 29 C 4.195753 7.693159 9.828285 3.503690 6.846311 30 C 5.051555 8.723350 10.772349 2.586546 7.903955 31 C 6.444539 9.869369 11.943021 1.159134 9.221519 32 H 3.318407 4.921456 5.907279 10.901196 2.133795 33 H 2.983593 2.711940 4.198173 9.398794 2.148315 34 H 3.948003 3.294560 3.911826 10.978554 2.193775 35 H 2.718301 5.308203 7.079379 9.188231 2.805301 36 H 4.009937 5.448549 6.768674 10.943996 2.747713 37 H 3.225475 6.382626 7.832363 10.058916 3.485065 38 H 3.771873 2.024617 4.126166 9.658208 1.926766 39 H 5.186276 3.568064 4.906331 11.371190 2.703085 40 H 7.562353 5.763739 5.177801 14.987354 4.705402 41 H 7.497677 5.195355 5.611249 13.830294 4.698547 42 H 6.360673 3.221403 2.146713 12.972855 3.912059 43 H 3.347149 7.273251 8.611664 7.729907 5.745989 44 H 7.220655 2.096426 2.142850 12.235972 4.891904 45 H 4.092255 8.317178 9.970080 5.620737 7.052052 46 H 2.429821 5.952246 8.106640 5.641594 4.783920 47 H 5.825498 9.764322 11.602604 3.480168 8.838629 48 H 4.822834 7.866987 10.067282 3.484237 7.180195 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844898 2.480401 0.000000 16 C 3.169651 3.064035 1.389536 3.858311 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376078 5.854065 4.257385 2.213509 19 C 4.438243 4.369295 2.442852 4.869313 5.811212 20 C 4.705960 4.807709 2.431212 4.633201 6.121450 21 C 4.792491 2.524273 3.430220 5.995457 5.367905 22 C 3.902427 4.461877 6.132111 4.768146 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493156 24 C 4.915216 5.508051 6.981464 5.285541 3.572003 25 C 5.581860 3.462035 4.001971 6.490045 6.151606 26 C 6.145261 6.625461 8.270998 6.570161 4.715963 27 C 5.181857 5.786568 6.988446 5.292993 4.101437 28 C 7.329151 7.760183 9.367134 7.627592 5.958359 29 C 6.539214 7.055038 8.251941 6.554666 5.483143 30 C 7.503373 7.952815 9.363893 7.625708 6.284008 31 C 8.874733 9.279154 10.659616 8.923502 7.692765 32 H 1.090909 2.809890 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157846 2.616019 34 H 2.714709 1.085759 2.893529 4.194757 3.000034 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164087 4.222813 2.687517 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687092 3.747319 3.731811 39 H 3.705780 3.898969 2.123131 3.542350 4.879642 40 H 5.157658 5.039499 3.415598 5.665201 6.461243 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750660 6.231087 5.504983 43 H 4.934606 5.319146 7.125324 5.813648 3.485945 44 H 6.436953 4.441599 4.785239 7.210737 7.007646 45 H 6.334621 6.780210 8.538492 6.894190 4.845172 46 H 4.521985 5.207544 6.144331 4.512488 3.688533 47 H 8.268993 8.651635 10.348436 8.608258 6.854203 48 H 6.997463 7.504640 8.500755 6.866478 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188882 6.810071 4.132192 4.811317 22 C 6.622008 7.215990 1.368383 7.974846 8.487405 23 C 2.358233 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707102 1.466546 9.218338 9.076058 25 C 4.522067 4.152404 7.324303 5.119986 4.785248 26 C 9.082691 9.060444 2.503789 10.443884 10.427438 27 C 8.062448 7.476696 2.472041 9.353536 8.844238 28 C 10.269842 10.044239 3.769026 11.621622 11.421973 29 C 9.376129 8.636397 3.748345 10.648628 9.991178 30 C 10.406906 9.859908 4.259135 11.720182 11.229665 31 C 11.747968 11.072219 5.686526 13.045311 12.430081 32 H 2.760759 3.816051 4.307098 3.974603 4.780512 33 H 4.116628 4.454890 3.600492 5.440116 5.705876 34 H 2.947708 4.203572 4.619998 4.235618 5.206033 35 H 4.577522 3.790579 4.033220 5.596528 4.954526 36 H 3.410564 2.925403 5.315526 4.185846 3.783056 37 H 4.577642 4.560712 4.306407 5.530255 5.511778 38 H 3.955554 2.861754 4.878237 5.004388 4.169968 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337461 4.694727 7.037919 4.003440 5.209364 43 H 7.533536 8.247661 2.209210 8.877612 9.507126 44 H 5.391174 4.668297 8.064584 5.860709 5.183898 45 H 9.207920 9.454703 2.733980 10.574558 10.798420 46 H 7.297932 6.518269 2.654316 8.542096 7.872337 47 H 11.200140 11.071681 4.642962 12.561959 12.449135 48 H 9.711861 8.716090 4.613208 10.926813 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779099 0.000000 23 C 4.763979 8.793900 0.000000 24 C 7.855568 2.533939 9.729635 0.000000 25 C 2.084465 7.646396 5.213774 8.082021 0.000000 26 C 8.894179 3.025431 11.029767 1.398348 9.194419 27 C 8.061330 3.762843 9.671655 1.398261 7.945368 28 C 9.963826 4.404579 12.121823 2.416876 10.058864 29 C 9.225587 4.943088 10.895423 2.416971 8.927085 30 C 10.118810 5.206622 12.066173 2.792830 9.941451 31 C 11.367656 6.610790 13.329294 4.220241 11.045799 32 H 4.770654 4.224789 4.817995 5.677295 5.910540 33 H 3.242813 3.771055 6.090846 4.616638 3.878311 34 H 2.644687 4.384648 5.191435 5.897537 4.125514 35 H 6.310060 4.835077 5.723787 4.810860 6.487524 36 H 5.977615 5.788436 4.313071 6.336925 6.423137 37 H 6.866268 4.695711 5.916855 5.335823 7.509459 38 H 3.744257 5.583458 5.056315 5.568238 3.225019 39 H 4.677012 7.180479 3.364922 7.309982 4.235175 40 H 4.579956 8.490241 2.155678 9.945889 5.813351 41 H 5.646070 9.351300 2.135780 9.736811 5.299494 42 H 1.077184 6.804302 4.890073 8.198331 3.140979 43 H 7.494789 1.076210 9.760309 2.939979 8.429551 44 H 3.124942 8.495847 5.741646 8.693360 1.076915 45 H 9.011444 2.729675 11.279775 2.155525 9.531982 46 H 7.459914 4.019056 8.763183 2.137852 7.239067 47 H 10.810585 5.065861 13.112111 3.397103 10.963992 48 H 9.577619 5.880652 11.040691 3.397268 9.060473 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683066 4.930837 6.780145 6.161295 6.991104 34 H 6.904064 6.389515 8.132979 7.699883 8.489138 35 H 6.154074 4.566846 7.078238 5.745393 6.907983 36 H 7.641032 6.261808 8.679116 7.487933 8.616831 37 H 6.509846 5.479129 7.585261 6.717490 7.680350 38 H 6.877192 5.237924 7.731423 6.311415 7.489402 39 H 8.691697 6.901290 9.567393 7.968606 9.250525 40 H 11.114509 10.187388 12.340976 11.509901 12.527420 41 H 11.112882 9.373161 12.032941 10.440339 11.731630 42 H 9.171231 8.561814 10.321322 9.782344 10.604338 43 H 2.918820 4.306079 4.251698 5.305728 5.288017 44 H 9.808539 8.415171 10.570427 9.286780 10.335006 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306416 3.327114 0.000000 34 H 9.856685 2.570085 1.773805 0.000000 35 H 8.143557 3.051623 4.220267 4.676699 0.000000 36 H 9.884984 2.508026 4.710711 4.521313 1.771463 37 H 8.978652 2.481899 4.887174 4.824644 1.768657 38 H 8.657713 4.021543 2.529931 3.476781 3.440753 39 H 10.394508 4.259545 4.486744 4.652164 3.443397 40 H 13.879123 4.514131 6.118357 4.702430 6.482709 41 H 12.867572 5.747763 6.554956 6.208625 5.499041 42 H 11.900100 4.686926 3.637226 2.543453 6.701527 43 H 6.622181 5.159573 4.588951 5.145635 5.893029 44 H 11.350359 6.844939 4.764527 5.173377 7.097585 45 H 4.571779 6.839148 5.867969 6.892903 6.635783 46 H 4.588670 5.532924 4.465441 5.913592 3.687770 47 H 2.665194 8.940581 7.656424 8.957668 8.102584 48 H 2.666931 8.006109 6.664024 8.250497 5.947624 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028816 4.587623 2.402012 0.000000 40 H 5.014959 6.205171 5.974230 4.938198 0.000000 41 H 4.424298 6.190694 4.727867 2.497203 4.284116 42 H 6.213505 6.991146 4.555046 5.339324 4.215657 43 H 6.831303 5.669614 6.558445 8.232410 9.326654 44 H 7.099119 8.263961 3.743659 4.595565 6.582390 45 H 7.974347 6.750584 7.385400 9.197515 11.157810 46 H 5.407383 4.835838 4.356446 5.888419 9.426301 47 H 9.672788 8.510445 8.749162 10.620540 13.244715 48 H 7.710263 7.102952 6.418317 7.943963 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129899 0.000000 43 H 10.389993 7.450765 0.000000 44 H 5.499772 4.153195 9.282432 0.000000 45 H 11.556347 9.167801 2.261196 10.224026 0.000000 46 H 8.355397 8.021537 4.768571 7.681478 4.279781 47 H 13.081441 11.122953 4.704105 11.483405 2.451529 48 H 10.377542 10.221827 6.322814 9.308922 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690138218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291808824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2788 2599. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2766 2527. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000457 -0.000003734 -0.000002025 2 9 0.000000275 -0.000003785 -0.000001365 3 9 0.000000404 -0.000000414 -0.000001669 4 8 0.000000033 0.000001262 0.000000486 5 7 -0.000000893 -0.000001926 0.000002945 6 7 0.000000292 0.000000169 -0.000001236 7 7 -0.000001094 -0.000000069 0.000003899 8 7 -0.000001342 -0.000002493 0.000004824 9 7 -0.000000227 0.000005641 0.000001973 10 6 0.000000119 -0.000000369 -0.000000312 11 6 0.000000502 -0.000000688 -0.000002119 12 6 -0.000000372 -0.000002052 0.000001225 13 6 0.000000146 -0.000000461 -0.000000605 14 6 0.000000948 0.000001126 -0.000003413 15 6 0.000000349 -0.000000855 -0.000001911 16 6 0.000000241 -0.000002063 -0.000001219 17 6 0.000000128 0.000001325 -0.000000461 18 6 0.000000364 -0.000000680 -0.000001057 19 6 0.000000166 -0.000002160 -0.000001656 20 6 0.000000295 0.000001334 -0.000000738 21 6 -0.000001086 -0.000003191 0.000003337 22 6 0.000000157 -0.000002327 -0.000001348 23 6 0.000000351 -0.000000413 -0.000001198 24 6 0.000000156 0.000000723 -0.000000432 25 6 -0.000001280 -0.000000764 0.000005129 26 6 0.000000030 0.000000122 -0.000000365 27 6 0.000000108 0.000002636 0.000000212 28 6 -0.000000047 0.000001349 0.000000230 29 6 0.000000055 0.000003971 0.000000719 30 6 -0.000000048 0.000003289 0.000000891 31 6 -0.000000191 0.000004580 0.000001248 32 1 0.000000614 -0.000002018 -0.000002774 33 1 -0.000000463 -0.000001747 0.000001744 34 1 -0.000000392 -0.000003428 0.000000626 35 1 0.000000813 0.000002345 -0.000002791 36 1 0.000000997 0.000001368 -0.000003700 37 1 0.000001262 0.000000746 -0.000004813 38 1 -0.000000428 0.000001578 0.000001847 39 1 0.000000103 0.000002647 0.000000047 40 1 0.000000367 -0.000003503 -0.000001968 41 1 0.000000272 0.000002668 -0.000000598 42 1 -0.000000934 -0.000004689 0.000002793 43 1 0.000000154 -0.000003484 -0.000001325 44 1 -0.000001571 0.000000340 0.000006194 45 1 0.000000142 -0.000001391 -0.000000718 46 1 0.000000131 0.000003189 0.000000020 47 1 -0.000000040 0.000000829 0.000000338 48 1 -0.000000021 0.000005467 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000052 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= -6.37D-12 DEPred=-3.14D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.27670621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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=-1.110820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591594 2.605003 2 9 0 -3.552947 -0.920478 1.743587 3 9 0 -6.929917 -0.948431 -1.487251 4 8 0 -0.781895 0.294429 -1.226478 5 7 0 -2.161071 1.985834 0.795448 6 7 0 1.557128 -1.052892 0.243439 7 7 0 -1.950203 2.721895 -0.316256 8 7 0 -3.767441 3.465804 0.787353 9 7 0 8.635628 0.817357 -1.739864 10 6 0 -1.499676 -0.194214 -0.122502 11 6 0 -0.867836 -1.558413 0.270551 12 6 0 -1.360734 0.809226 1.041912 13 6 0 -2.968093 -0.399476 -0.485020 14 6 0 -0.773104 -2.485072 -0.938214 15 6 0 0.485782 -1.379680 0.890911 16 6 0 -3.928625 -0.755509 0.453826 17 6 0 -3.409836 -0.237373 -1.795167 18 6 0 2.648446 -0.944542 1.073022 19 6 0 -5.262024 -0.945839 0.152865 20 6 0 -4.739052 -0.419175 -2.150584 21 6 0 -3.254317 2.433100 1.428342 22 6 0 2.387836 -1.199228 2.391995 23 6 0 -5.642911 -0.770321 -1.165514 24 6 0 3.942555 -0.573192 0.491528 25 6 0 -2.938443 3.596719 -0.272013 26 6 0 5.117091 -0.565976 1.250335 27 6 0 4.007944 -0.215528 -0.858633 28 6 0 6.324079 -0.208043 0.682064 29 6 0 5.210747 0.143214 -1.437255 30 6 0 6.377878 0.149732 -0.668855 31 6 0 7.623610 0.518286 -1.260315 32 1 0 -1.528116 -1.995591 1.020876 33 1 0 -0.314403 1.100783 1.115793 34 1 0 -1.681965 0.381172 1.986609 35 1 0 -0.089567 -2.061784 -1.669588 36 1 0 -1.750877 -2.614185 -1.399436 37 1 0 -0.400393 -3.461551 -0.634123 38 1 0 -1.004132 1.236139 -1.314540 39 1 0 -2.679869 0.031786 -2.543811 40 1 0 -5.973354 -1.216793 0.917374 41 1 0 -5.075827 -0.292609 -3.168452 42 1 0 -3.625335 1.984684 2.334761 43 1 0 3.061756 -1.176679 3.230775 44 1 0 -3.056515 4.353981 -1.028557 45 1 0 5.093229 -0.849667 2.293138 46 1 0 3.098813 -0.222895 -1.441295 47 1 0 7.227959 -0.206398 1.273763 48 1 0 5.254366 0.419803 -2.480769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.531997 4.239813 6.277808 0.000000 5 N 4.945810 3.359008 6.046695 2.975090 0.000000 6 N 2.557870 5.327368 8.662340 3.073591 4.833588 7 N 5.861015 4.480918 6.296037 2.843596 1.349866 8 N 7.011075 4.494426 5.887322 4.798605 2.184217 9 N 9.332588 12.795150 15.667418 9.445992 11.151764 10 C 3.792989 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809155 12 C 3.549684 2.879240 6.364104 2.397011 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824993 14 C 3.953197 4.167439 6.369384 2.794424 4.992098 15 C 1.745063 4.153223 7.799630 2.982110 4.282713 16 C 5.203667 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740857 3.635017 18 C 2.534962 6.237589 9.914638 4.311611 5.638759 19 C 6.511301 2.334948 2.339200 4.848959 4.315499 20 C 7.345607 4.101551 2.349470 4.125809 4.594471 21 C 5.787849 3.381575 5.783206 4.211277 1.340071 22 C 1.711849 5.982561 10.096136 5.037018 5.778074 23 C 7.454662 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607287 11.057442 5.101445 6.625348 25 C 6.977944 4.984509 6.169851 4.057933 2.082963 26 C 4.699757 8.691291 12.360059 6.455458 7.725950 27 C 4.959938 8.027178 10.980396 4.830934 6.755644 28 C 6.070184 9.959420 13.450743 7.374949 8.764914 29 C 6.275321 9.383578 12.189746 5.998254 7.919843 30 C 6.752024 10.275530 13.378084 7.182912 8.856020 31 C 8.175699 11.662285 14.629009 8.408553 10.105436 32 H 2.792026 2.403772 6.047040 3.294182 4.037721 33 H 3.250903 3.868823 7.398658 2.520910 2.072708 34 H 3.180731 2.292145 6.432461 3.337900 2.055078 35 H 4.378755 4.994732 6.932762 2.495477 5.172112 36 H 4.823065 3.999337 5.441039 3.070647 5.113311 37 H 3.908749 4.695653 7.048282 3.821494 5.900650 38 H 5.136563 4.527648 6.317998 0.971577 2.520436 39 H 6.388157 4.477819 4.487767 2.325221 3.903602 40 H 6.927747 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749077 5.422141 42 H 5.646002 2.965585 5.842192 4.860507 2.124513 43 H 2.444681 6.784664 11.051941 6.066705 6.573448 44 H 7.932840 5.979226 6.582493 4.657577 3.120406 45 H 4.431689 8.663913 12.603854 6.943611 7.931457 46 H 4.881842 7.407834 10.055045 3.920927 6.127632 47 H 6.771003 10.814739 14.443658 8.405938 9.653421 48 H 7.094602 9.859529 12.301052 6.166475 8.256801 6 7 8 9 10 6 N 0.000000 7 N 5.183016 0.000000 8 N 7.004677 2.252489 0.000000 9 N 7.585281 10.849596 12.932023 0.000000 10 C 3.196138 2.957061 4.400718 10.313269 0.000000 11 C 2.477244 4.453864 5.823878 10.000094 1.553948 12 C 3.552318 2.418760 3.593668 10.376203 1.543390 13 C 4.629820 3.287482 4.147081 11.734635 1.526369 14 C 2.979501 5.374468 6.881611 10.003645 2.537977 15 C 1.293751 4.920792 6.448205 8.841263 2.524754 16 C 5.497834 4.074251 4.237535 12.850938 2.558710 17 C 5.430628 3.615934 4.528887 12.091679 2.539367 18 C 1.375108 6.043213 7.790787 6.845653 4.381687 19 C 6.820594 4.963921 4.700952 14.136336 3.846560 20 C 6.765710 4.583532 4.966746 13.437997 3.828483 21 C 6.058560 2.197211 1.319333 12.410437 3.519469 22 C 2.308199 6.444255 7.888272 7.757176 4.737668 23 C 7.342041 5.152952 5.027508 14.378014 4.311168 24 C 2.445797 6.799611 8.708906 5.379374 5.489858 25 C 6.488046 1.320565 1.351530 11.993271 4.057533 26 C 3.731523 7.950531 9.767523 4.820270 6.767902 27 C 2.814647 6.664994 8.758886 4.822746 5.556638 28 C 4.861068 8.834303 10.739972 3.501491 7.865027 29 C 4.195752 7.693208 9.828344 3.503691 6.846328 30 C 5.051555 8.723375 10.772389 2.586546 7.903964 31 C 6.444538 9.869399 11.943067 1.159134 9.221530 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983613 2.711939 4.198174 9.398838 2.148316 34 H 3.948025 3.294560 3.911826 10.978596 2.193774 35 H 2.718297 5.308207 7.079375 9.188221 2.805299 36 H 4.009934 5.448556 6.768666 10.943987 2.747712 37 H 3.225468 6.382630 7.832360 10.058896 3.485065 38 H 3.771872 2.024621 4.126164 9.658222 1.926766 39 H 5.186274 3.568067 4.906318 11.371188 2.703086 40 H 7.562355 5.763753 5.177806 14.987363 4.705402 41 H 7.497675 5.195362 5.611234 13.830288 4.698548 42 H 6.360694 3.221403 2.146714 12.972912 3.912053 43 H 3.347148 7.273241 8.611671 7.729908 5.745987 44 H 7.220662 2.096426 2.142850 12.236006 4.891907 45 H 4.092258 8.317146 9.970062 5.620735 7.052045 46 H 2.429818 5.952316 8.106714 5.641594 4.783946 47 H 5.825499 9.764308 11.602606 3.480166 8.838626 48 H 4.822832 7.867056 10.067361 3.484239 7.180218 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888266 3.061548 0.000000 15 C 1.499691 2.867705 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858300 4.479690 17 C 3.531870 3.652835 1.392085 3.569157 4.867825 18 C 3.658556 4.376093 5.854067 4.257383 2.213509 19 C 4.438241 4.369293 2.442852 4.869302 5.811214 20 C 4.705962 4.807706 2.431211 4.633198 6.121451 21 C 4.792489 2.524273 3.430214 5.995451 5.367912 22 C 3.902427 4.461882 6.132112 4.768147 2.429738 23 C 5.048239 5.069984 2.784825 5.167888 6.493157 24 C 4.915216 5.508074 6.981467 5.285536 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151606 26 C 6.145263 6.625469 8.270997 6.570165 4.715964 27 C 5.181855 5.786613 6.988456 5.292975 4.101436 28 C 7.329152 7.760198 9.367134 7.627592 5.958360 29 C 6.539213 7.055083 8.251951 6.554647 5.483143 30 C 7.503373 7.952846 9.363899 7.625699 6.284008 31 C 8.874732 9.279188 10.659622 8.923492 7.692765 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157849 2.616021 34 H 2.714710 1.085759 2.893525 4.194756 3.000047 35 H 2.150169 4.148589 3.528794 1.086877 2.711539 36 H 2.164087 4.222811 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747321 3.731805 39 H 3.705784 3.898967 2.123131 3.542354 4.879641 40 H 5.157655 5.039497 3.415598 5.665188 6.461244 41 H 5.579982 5.722161 3.413908 5.319237 6.970771 42 H 4.941488 2.860346 3.750646 6.231077 5.504992 43 H 4.934606 5.319150 7.125325 5.813649 3.485945 44 H 6.436956 4.441599 4.785248 7.210740 7.007645 45 H 6.334625 6.780201 8.538486 6.894204 4.845175 46 H 4.521982 5.207604 6.144346 4.512457 3.688531 47 H 8.268994 8.651641 10.348434 8.608264 6.854204 48 H 6.997461 7.504697 8.500769 6.866452 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608857 6.740132 0.000000 19 C 1.380129 2.779812 7.963807 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188869 6.810090 4.132186 4.811302 22 C 6.622013 7.215989 1.368383 7.974852 8.487405 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873381 7.707101 1.466545 9.218342 9.076056 25 C 4.522078 4.152405 7.324309 5.119999 4.785251 26 C 9.082693 9.060439 2.503789 10.443886 10.427433 27 C 8.062459 7.476699 2.472041 9.353544 8.844238 28 C 10.269846 10.044234 3.769026 11.621625 11.421967 29 C 9.376140 8.636400 3.748345 10.648636 9.991178 30 C 10.406914 9.859907 4.259135 11.720188 11.229662 31 C 11.747976 11.072218 5.686527 13.045317 12.430077 32 H 2.760759 3.816058 4.307098 3.974605 4.780519 33 H 4.116627 4.454891 3.600508 5.440114 5.705875 34 H 2.947702 4.203566 4.620023 4.235610 5.206026 35 H 4.577511 3.790572 4.033219 5.596515 4.954517 36 H 3.410548 2.925403 5.315524 4.185829 3.783052 37 H 4.577633 4.560713 4.306402 5.530245 5.511776 38 H 3.955558 2.861757 4.878232 5.004393 4.169972 39 H 3.341415 1.079707 6.513496 3.859449 2.144349 40 H 2.146760 3.858597 8.627502 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079579 42 H 3.337448 4.694708 7.037946 4.003422 5.209340 43 H 7.533541 8.247660 2.209210 8.877619 9.507126 44 H 5.391189 4.668303 8.064586 5.860727 5.183907 45 H 9.207919 9.454695 2.733980 10.574558 10.798414 46 H 7.297947 6.518278 2.654316 8.542106 7.872341 47 H 11.200142 11.071674 4.642962 12.561961 12.449128 48 H 9.711875 8.716096 4.613208 10.926823 10.034008 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763967 8.793903 0.000000 24 C 7.855596 2.533940 9.729636 0.000000 25 C 2.084465 7.646391 5.213783 8.082035 0.000000 26 C 8.894191 3.025430 11.029766 1.398348 9.194412 27 C 8.061385 3.762845 9.671659 1.398261 7.945416 28 C 9.963847 4.404579 12.121821 2.416877 10.058866 29 C 9.225646 4.943090 10.895425 2.416971 8.927138 30 C 10.118853 5.206624 12.066173 2.792830 9.941480 31 C 11.367704 6.610791 13.329294 4.220242 11.045834 32 H 4.770651 4.224789 4.818000 5.677295 5.910543 33 H 3.242816 3.771053 6.090845 4.616665 3.878310 34 H 2.644687 4.384664 5.191427 5.897568 4.125513 35 H 6.310056 4.835078 5.723775 4.810856 6.487524 36 H 5.977604 5.788436 4.313060 6.336921 6.423139 37 H 6.866263 4.695713 5.916849 5.335813 7.509461 38 H 3.744255 5.583446 5.056319 5.568238 3.225020 39 H 4.676997 7.180474 3.364923 7.309978 4.235171 40 H 4.579953 8.490248 2.155678 9.945895 5.813366 41 H 5.646052 9.351299 2.135780 9.736806 5.299494 42 H 1.077184 6.804322 4.890050 8.198366 3.140979 43 H 7.494802 1.076210 9.760313 2.939980 8.429546 44 H 3.124942 8.495838 5.741661 8.693369 1.076914 45 H 9.011435 2.729674 11.279773 2.155525 9.531952 46 H 7.459986 4.019058 8.763188 2.137852 7.239139 47 H 10.810595 5.065861 13.112108 3.397103 10.963980 48 H 9.577693 5.880654 11.040695 3.397269 9.060548 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111394 8.060216 7.485264 8.364349 33 H 5.683073 4.930894 6.780161 6.161353 6.991143 34 H 6.904082 6.389563 8.133003 7.699932 8.489176 35 H 6.154078 4.566826 7.078239 5.745374 6.907974 36 H 7.641036 6.261792 8.679117 7.487916 8.616823 37 H 6.509852 5.479097 7.585261 6.717458 7.680333 38 H 6.877178 5.237948 7.731414 6.311440 7.489410 39 H 8.691689 6.901292 9.567385 7.968607 9.250521 40 H 11.114513 10.187396 12.340981 11.509910 12.527428 41 H 11.112875 9.373158 12.032933 10.440335 11.731624 42 H 9.171252 8.561872 10.321351 9.782406 10.604387 43 H 2.918819 4.306082 4.251698 5.305731 5.288019 44 H 9.808525 8.415216 10.570421 9.286830 10.335030 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306458 3.327107 0.000000 34 H 9.856725 2.570080 1.773806 0.000000 35 H 8.143547 3.051623 4.220276 4.676702 0.000000 36 H 9.884975 2.508025 4.710713 4.521306 1.771463 37 H 8.978632 2.481899 4.887177 4.824644 1.768657 38 H 8.657724 4.021543 2.529934 3.476782 3.440754 39 H 10.394504 4.259553 4.486746 4.652160 3.443395 40 H 13.879130 4.514131 6.118354 4.702423 6.482695 41 H 12.867565 5.747771 6.554957 6.208618 5.499033 42 H 11.900154 4.686919 3.637229 2.543453 6.701520 43 H 6.622183 5.159573 4.588946 5.145652 5.893030 44 H 11.350388 6.844943 4.764526 5.173377 7.097587 45 H 4.571778 6.839152 5.867954 6.892907 6.635797 46 H 4.588670 5.532920 4.465519 5.913650 3.687736 47 H 2.665194 8.940582 7.656429 8.957685 8.102589 48 H 2.666931 8.006105 6.664097 8.250554 5.947597 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922988 4.784952 0.000000 39 H 3.028825 4.587628 2.402013 0.000000 40 H 5.014940 6.205158 5.974235 4.938198 0.000000 41 H 4.424299 6.190695 4.727871 2.497203 4.284116 42 H 6.213487 6.991138 4.555043 5.339306 4.215642 43 H 6.831304 5.669617 6.558431 8.232405 9.326663 44 H 7.099125 8.263964 3.743660 4.595566 6.582410 45 H 7.974360 6.750606 7.385373 9.197504 11.157812 46 H 5.407357 4.835789 4.356490 5.888426 9.426312 47 H 9.672793 8.510452 8.749146 10.620530 13.244719 48 H 7.710239 7.102908 6.418356 7.943967 11.844304 41 42 43 44 45 41 H 0.000000 42 H 6.129873 0.000000 43 H 10.389992 7.450788 0.000000 44 H 5.499779 4.153195 9.282421 0.000000 45 H 11.556339 9.167805 2.261191 10.223988 0.000000 46 H 8.355397 8.021606 4.768576 7.681549 4.279781 47 H 13.081432 11.122974 4.704104 11.483385 2.451529 48 H 10.377539 10.221902 6.322818 9.308996 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682418924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3284089591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2241 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3283 2871. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000320 -0.000003140 -0.000002123 2 9 0.000000092 -0.000003803 -0.000001409 3 9 0.000000330 -0.000000426 -0.000001669 4 8 -0.000000185 0.000001655 0.000000585 5 7 -0.000000732 -0.000001693 0.000002496 6 7 0.000000260 0.000000292 -0.000001261 7 7 -0.000001181 -0.000000439 0.000004297 8 7 -0.000001598 -0.000002139 0.000005068 9 7 -0.000000260 0.000005650 0.000001858 10 6 -0.000000058 -0.000000363 -0.000000138 11 6 0.000000527 -0.000000689 -0.000002126 12 6 -0.000000449 -0.000001846 0.000001294 13 6 0.000000048 -0.000000396 -0.000000718 14 6 0.000000915 0.000000990 -0.000003489 15 6 0.000000439 -0.000001361 -0.000001731 16 6 0.000000337 -0.000002085 -0.000001252 17 6 0.000000245 0.000001297 -0.000000251 18 6 0.000000181 -0.000000432 -0.000000891 19 6 0.000000346 -0.000002148 -0.000001421 20 6 0.000000303 0.000001346 -0.000000789 21 6 -0.000000707 -0.000003706 0.000003510 22 6 0.000000303 -0.000002808 -0.000001432 23 6 0.000000327 -0.000000382 -0.000001410 24 6 0.000000122 0.000000758 -0.000000386 25 6 -0.000001057 -0.000000924 0.000004709 26 6 0.000000182 0.000000049 -0.000000290 27 6 0.000000115 0.000002766 -0.000000001 28 6 0.000000027 0.000001337 0.000000252 29 6 0.000000023 0.000003976 0.000000709 30 6 -0.000000082 0.000003287 0.000000743 31 6 -0.000000133 0.000004597 0.000001499 32 1 0.000000664 -0.000002003 -0.000002833 33 1 -0.000000617 -0.000001707 0.000001688 34 1 -0.000000218 -0.000003475 0.000000520 35 1 0.000000826 0.000002345 -0.000002795 36 1 0.000001039 0.000001345 -0.000003690 37 1 0.000001277 0.000000753 -0.000004826 38 1 -0.000000354 0.000001385 0.000001873 39 1 0.000000084 0.000002622 0.000000030 40 1 0.000000310 -0.000003500 -0.000001963 41 1 0.000000263 0.000002655 -0.000000604 42 1 -0.000000959 -0.000004617 0.000002772 43 1 0.000000194 -0.000003519 -0.000001333 44 1 -0.000001630 0.000000431 0.000006142 45 1 0.000000111 -0.000001453 -0.000000725 46 1 0.000000127 0.000003221 0.000000053 47 1 -0.000000070 0.000000800 0.000000321 48 1 -0.000000046 0.000005497 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006142 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000080 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= 1.77D-11 DEPred=-1.11D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.33721632D-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= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 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 0.000492 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.059142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735223 -1.591638 2.605003 2 9 0 -3.552936 -0.920420 1.743608 3 9 0 -6.929935 -0.948412 -1.487199 4 8 0 -0.781898 0.294379 -1.226513 5 7 0 -2.161026 1.985836 0.795399 6 7 0 1.557117 -1.052906 0.243445 7 7 0 -1.950179 2.721865 -0.316330 8 7 0 -3.767374 3.465831 0.787312 9 7 0 8.635591 0.817473 -1.739825 10 6 0 -1.499671 -0.194235 -0.122519 11 6 0 -0.867844 -1.558436 0.270552 12 6 0 -1.360698 0.809224 1.041872 13 6 0 -2.968095 -0.399485 -0.485018 14 6 0 -0.773118 -2.485113 -0.938201 15 6 0 0.485773 -1.379708 0.890913 16 6 0 -3.928623 -0.755479 0.453846 17 6 0 -3.409847 -0.237413 -1.795165 18 6 0 2.648435 -0.944565 1.073028 19 6 0 -5.262027 -0.945799 0.152903 20 6 0 -4.739069 -0.419207 -2.150566 21 6 0 -3.254247 2.433136 1.428313 22 6 0 2.387829 -1.199275 2.391998 23 6 0 -5.642924 -0.770312 -1.165478 24 6 0 3.942541 -0.573194 0.491539 25 6 0 -2.938405 3.596704 -0.272084 26 6 0 5.117094 -0.566082 1.250321 27 6 0 4.007907 -0.215401 -0.858589 28 6 0 6.324077 -0.208119 0.682058 29 6 0 5.210705 0.143372 -1.437202 30 6 0 6.377852 0.149789 -0.668827 31 6 0 7.623579 0.518376 -1.260279 32 1 0 -1.528131 -1.995598 1.020881 33 1 0 -0.314362 1.100771 1.115727 34 1 0 -1.681915 0.381193 1.986585 35 1 0 -0.089573 -2.061841 -1.669577 36 1 0 -1.750890 -2.614221 -1.399425 37 1 0 -0.400419 -3.461592 -0.634096 38 1 0 -1.004131 1.236088 -1.314593 39 1 0 -2.679882 0.031715 -2.543824 40 1 0 -5.973355 -1.216721 0.917425 41 1 0 -5.075850 -0.292665 -3.168435 42 1 0 -3.625246 1.984750 2.334754 43 1 0 3.061749 -1.176728 3.230777 44 1 0 -3.056488 4.353947 -1.028645 45 1 0 5.093249 -0.849883 2.293094 46 1 0 3.098762 -0.222692 -1.441230 47 1 0 7.227971 -0.206555 1.273735 48 1 0 5.254307 0.420063 -2.480690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425024 0.000000 3 F 8.712893 4.673652 0.000000 4 O 4.532023 4.239812 6.277806 0.000000 5 N 4.945831 3.358994 6.046699 2.975089 0.000000 6 N 2.557870 5.327353 8.662339 3.073589 4.833550 7 N 5.861047 4.480895 6.296018 2.843590 1.349866 8 N 7.011088 4.494406 5.887337 4.798610 2.184216 9 N 9.332586 12.795107 15.667411 9.445963 11.151653 10 C 3.793002 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128366 6.341196 2.383592 3.809153 12 C 3.549704 2.879238 6.364110 2.397008 1.444191 13 C 4.968301 2.362241 4.123332 2.410544 2.824993 14 C 3.953186 4.167464 6.369400 2.794418 4.992098 15 C 1.745062 4.153217 7.799626 2.982122 4.282704 16 C 5.203661 1.353452 3.579491 3.718560 3.279614 17 C 6.194918 3.606923 3.604356 2.740855 3.635026 18 C 2.534962 6.237569 9.914634 4.311619 5.638727 19 C 6.511291 2.334947 2.339200 4.848957 4.315495 20 C 7.345604 4.101551 2.349470 4.125807 4.594480 21 C 5.787856 3.381563 5.783231 4.211282 1.340070 22 C 1.711849 5.982546 10.096129 5.037042 5.778074 23 C 7.454653 3.585159 1.338515 4.976632 4.854380 24 C 3.973770 7.607261 11.057438 5.101442 6.625292 25 C 6.977970 4.984483 6.169838 4.057932 2.082963 26 C 4.699758 8.691278 12.360061 6.455479 7.725948 27 C 4.959935 8.027130 10.980384 4.830887 6.755505 28 C 6.070184 9.959400 13.450745 7.374959 8.764887 29 C 6.275318 9.383528 12.189735 5.998206 7.919697 30 C 6.752022 10.275493 13.378079 7.182893 8.855928 31 C 8.175697 11.662245 14.629003 8.408529 10.105333 32 H 2.792023 2.403784 6.047028 3.294182 4.037724 33 H 3.250944 3.868825 7.398661 2.520902 2.072707 34 H 3.180732 2.292151 6.432475 3.337898 2.055079 35 H 4.378746 4.994753 6.932787 2.495474 5.172110 36 H 4.823057 3.999373 5.441060 3.070634 5.113315 37 H 3.908729 4.695678 7.048294 3.821492 5.900649 38 H 5.136596 4.527640 6.317989 0.971577 2.520436 39 H 6.388163 4.477818 4.487767 2.325219 3.903616 40 H 6.927734 2.574646 2.601778 5.816453 4.980473 41 H 8.293882 5.180879 2.587314 4.749074 5.422154 42 H 5.645996 2.965585 5.842237 4.860515 2.124512 43 H 2.444682 6.784647 11.051931 6.066731 6.573451 44 H 7.932871 5.979197 6.582468 4.657575 3.120406 45 H 4.431691 8.663915 12.603860 6.943654 7.931513 46 H 4.881836 7.407773 10.055026 3.920840 6.127436 47 H 6.771005 10.814728 14.443664 8.405961 9.653427 48 H 7.094598 9.859468 12.301037 6.166403 8.256607 6 7 8 9 10 6 N 0.000000 7 N 5.182989 0.000000 8 N 7.004640 2.252489 0.000000 9 N 7.585279 10.849496 12.931888 0.000000 10 C 3.196123 2.957053 4.400721 10.313233 0.000000 11 C 2.477243 4.453858 5.823879 10.000092 1.553948 12 C 3.552276 2.418759 3.593667 10.376112 1.543390 13 C 4.629813 3.287466 4.147087 11.734609 1.526369 14 C 2.979513 5.374459 6.881620 10.003672 2.537979 15 C 1.293751 4.920792 6.448196 8.841262 2.524754 16 C 5.497825 4.074228 4.237530 12.850908 2.558710 17 C 5.430626 3.615924 4.528910 12.091667 2.539366 18 C 1.375108 6.043201 7.790753 6.845652 4.381680 19 C 6.820587 4.963897 4.700951 14.136313 3.846561 20 C 6.765710 4.583520 4.966773 13.437991 3.828483 21 C 6.058517 2.197211 1.319333 12.410306 3.519474 22 C 2.308199 6.444276 7.888266 7.757174 4.737674 23 C 7.342038 5.152933 5.027522 14.378002 4.311168 24 C 2.445796 6.799575 8.708845 5.379373 5.489841 25 C 6.488017 1.320565 1.351530 11.993155 4.057529 26 C 3.731519 7.950556 9.767521 4.820271 6.767906 27 C 2.814651 6.664860 8.758735 4.822745 5.556587 28 C 4.861065 8.834302 10.739942 3.501493 7.865022 29 C 4.195754 7.693064 9.828178 3.503689 6.846277 30 C 5.051554 8.723298 10.772283 2.586546 7.903935 31 C 6.444538 9.869308 11.942944 1.159134 9.221497 32 H 3.318408 4.921454 5.907280 10.901197 2.133795 33 H 2.983562 2.711942 4.198172 9.398728 2.148314 34 H 3.947975 3.294560 3.911826 10.978496 2.193775 35 H 2.718307 5.308199 7.079384 9.188246 2.805302 36 H 4.009943 5.448543 6.768681 10.944011 2.747713 37 H 3.225490 6.382622 7.832366 10.058951 3.485066 38 H 3.771866 2.024615 4.126168 9.658173 1.926765 39 H 5.186274 3.568067 4.906348 11.371181 2.703085 40 H 7.562348 5.763727 5.177796 14.987336 4.705402 41 H 7.497676 5.195354 5.611268 13.830291 4.698547 42 H 6.360646 3.221403 2.146714 12.972773 3.912063 43 H 3.347149 7.273268 8.611666 7.729905 5.745994 44 H 7.220639 2.096426 2.142850 12.235895 4.891902 45 H 4.092250 8.317233 9.970125 5.620738 7.052068 46 H 2.429825 5.952110 8.106504 5.641594 4.783868 47 H 5.825495 9.764343 11.602613 3.480168 8.838632 48 H 4.822837 7.866852 10.067137 3.484236 7.180149 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525094 0.000000 14 C 1.526037 3.888264 3.061559 0.000000 15 C 1.499691 2.867694 3.844897 2.480401 0.000000 16 C 3.169653 3.064035 1.389536 3.858321 4.479686 17 C 3.531865 3.652841 1.392085 3.569157 4.867825 18 C 3.658555 4.376060 5.854061 4.257388 2.213509 19 C 4.438244 4.369296 2.442852 4.869323 5.811209 20 C 4.705957 4.807712 2.431211 4.633203 6.121449 21 C 4.792491 2.524273 3.430227 5.995462 5.367898 22 C 3.902427 4.461879 6.132112 4.768143 2.429738 23 C 5.048238 5.069989 2.784825 5.167902 6.493154 24 C 4.915216 5.508021 6.981456 5.285549 3.572003 25 C 5.581858 3.462034 4.001968 6.490044 6.151604 26 C 6.145259 6.625459 8.271000 6.570152 4.715961 27 C 5.181858 5.786495 6.988422 5.293026 4.101437 28 C 7.329149 7.760169 9.367131 7.627589 5.958358 29 C 6.539215 7.054963 8.251916 6.554698 5.483144 30 C 7.503372 7.952767 9.363879 7.625722 6.284007 31 C 8.874732 9.279101 10.659599 8.923519 7.692764 32 H 1.090909 2.809894 2.624653 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157841 2.616015 34 H 2.714708 1.085759 2.893533 4.194758 3.000023 35 H 2.150169 4.148582 3.528810 1.086877 2.711539 36 H 2.164088 4.222814 2.687523 1.088777 3.431084 37 H 2.158443 4.687310 3.998960 1.088529 2.728595 38 H 3.215684 2.421215 2.687089 3.747315 3.731817 39 H 3.705775 3.898972 2.123131 3.542343 4.879642 40 H 5.157660 5.039499 3.415598 5.665213 6.461239 41 H 5.579975 5.722168 3.413909 5.319237 6.970770 42 H 4.941493 2.860346 3.750671 6.231095 5.504973 43 H 4.934607 5.319150 7.125325 5.813644 3.485946 44 H 6.436951 4.441599 4.785233 7.210735 7.007646 45 H 6.334616 6.780238 8.538503 6.894164 4.845168 46 H 4.521988 5.207440 6.144294 4.512542 3.688534 47 H 8.268990 8.651636 10.348440 8.608247 6.854201 48 H 6.997465 7.504544 8.500721 6.866524 6.111120 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608845 6.740132 0.000000 19 C 1.380129 2.779812 7.963796 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401711 4.188897 6.810048 4.132197 4.811333 22 C 6.622005 7.215993 1.368383 7.974842 8.487406 23 C 2.358233 2.380572 8.589989 1.383476 1.382255 24 C 7.873364 7.707099 1.466546 9.218329 9.076056 25 C 4.522057 4.152407 7.324291 5.119977 4.785250 26 C 9.082689 9.060449 2.503789 10.443882 10.427443 27 C 8.062423 7.476679 2.472041 9.353517 8.844226 28 C 10.269836 10.044240 3.769025 11.621617 11.421975 29 C 9.376103 8.636379 3.748344 10.648607 9.991165 30 C 10.406889 9.859900 4.259134 11.720169 11.229659 31 C 11.747949 11.072209 5.686526 13.045296 12.430074 32 H 2.760757 3.816043 4.307098 3.974600 4.780503 33 H 4.116628 4.454891 3.600471 5.440116 5.705877 34 H 2.947712 4.203577 4.619973 4.235623 5.206039 35 H 4.577533 3.790584 4.033222 5.596541 4.954534 36 H 3.410580 2.925400 5.315528 4.185862 3.783056 37 H 4.577651 4.560709 4.306414 5.530264 5.511776 38 H 3.955549 2.861752 4.878240 5.004383 4.169965 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627488 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390064 1.079580 42 H 3.337470 4.694746 7.037891 4.003454 5.209386 43 H 7.533532 8.247665 2.209210 8.877607 9.507127 44 H 5.391163 4.668297 8.064577 5.860696 5.183896 45 H 9.207927 9.454715 2.733979 10.574562 10.798429 46 H 7.297898 6.518242 2.654315 8.542069 7.872317 47 H 11.200140 11.071688 4.642962 12.561959 12.449141 48 H 9.711827 8.716064 4.613208 10.926787 10.033988 21 22 23 24 25 21 C 0.000000 22 C 6.779094 0.000000 23 C 4.763991 8.793898 0.000000 24 C 7.855528 2.533939 9.729630 0.000000 25 C 2.084465 7.646405 5.213770 8.081992 0.000000 26 C 8.894175 3.025433 11.029769 1.398347 9.194432 27 C 8.061237 3.762841 9.671641 1.398261 7.945274 28 C 9.963805 4.404581 12.121822 2.416876 10.058858 29 C 9.225486 4.943086 10.895408 2.416971 8.926981 30 C 10.118745 5.206621 12.066164 2.792829 9.941392 31 C 11.367582 6.610789 13.329284 4.220241 11.045730 32 H 4.770656 4.224788 4.817989 5.677296 5.910539 33 H 3.242812 3.771063 6.090847 4.616600 3.878311 34 H 2.644687 4.384638 5.191441 5.897501 4.125514 35 H 6.310064 4.835073 5.723799 4.810867 6.487524 36 H 5.977624 5.788433 4.313080 6.336931 6.423136 37 H 6.866271 4.695705 5.916859 5.335840 7.509458 38 H 3.744259 5.583476 5.056310 5.568230 3.225019 39 H 4.677028 7.180485 3.364922 7.309982 4.235184 40 H 4.579957 8.490234 2.155678 9.945879 5.813339 41 H 5.646089 9.351303 2.135780 9.736811 5.299501 42 H 1.077184 6.804289 4.890093 8.198287 3.140979 43 H 7.494785 1.076210 9.760306 2.939978 8.429564 44 H 3.124942 8.495861 5.741638 8.693335 1.076915 45 H 9.011479 2.729680 11.279782 2.155525 9.532038 46 H 7.459787 4.019051 8.763162 2.137852 7.238928 47 H 10.810586 5.065864 13.112114 3.397103 10.964011 48 H 9.577486 5.880649 11.040671 3.397268 9.060327 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801116 6.111401 8.060214 7.485270 8.364351 33 H 5.683066 4.930744 6.780128 6.161203 6.991047 34 H 6.904052 6.389444 8.132956 7.699810 8.489087 35 H 6.154063 4.566879 7.078233 5.745425 6.907996 36 H 7.641023 6.261835 8.679112 7.487960 8.616843 37 H 6.509835 5.479186 7.585261 6.717547 7.680380 38 H 6.877209 5.237870 7.731428 6.311359 7.489375 39 H 8.691705 6.901276 9.567398 7.968591 9.250520 40 H 11.114505 10.187368 12.340969 11.509879 12.527405 41 H 11.112888 9.373153 12.032946 10.440331 11.731629 42 H 9.171218 8.561724 10.321293 9.782246 10.604270 43 H 2.918825 4.306075 4.251700 5.305723 5.288015 44 H 9.808558 8.415077 10.570427 9.286675 10.334949 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306353 3.327120 0.000000 34 H 9.856630 2.570091 1.773805 0.000000 35 H 8.143572 3.051623 4.220257 4.676696 0.000000 36 H 9.884999 2.508027 4.710708 4.521319 1.771463 37 H 8.978685 2.481899 4.887171 4.824644 1.768657 38 H 8.657681 4.021543 2.529930 3.476781 3.440751 39 H 10.394501 4.259536 4.486745 4.652169 3.443397 40 H 13.879106 4.514130 6.118357 4.702435 6.482724 41 H 12.867570 5.747753 6.554958 6.208632 5.499047 42 H 11.900024 4.686930 3.637223 2.543453 6.701533 43 H 6.622179 5.159573 4.588962 5.145627 5.893024 44 H 11.350290 6.844936 4.764529 5.173377 7.097585 45 H 4.571779 6.839142 5.868007 6.892920 6.635756 46 H 4.588670 5.532930 4.465310 5.913498 3.687830 47 H 2.665194 8.940578 7.656426 8.957660 8.102570 48 H 2.666931 8.006115 6.663906 8.250407 5.947672 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922974 4.784949 0.000000 39 H 3.028803 4.587614 2.402013 0.000000 40 H 5.014979 6.205182 5.974225 4.938198 0.000000 41 H 4.424294 6.190690 4.727865 2.497203 4.284116 42 H 6.213520 6.991152 4.555049 5.339343 4.215668 43 H 6.831300 5.669608 6.558465 8.232417 9.326645 44 H 7.099114 8.263959 3.743658 4.595573 6.582373 45 H 7.974323 6.750544 7.385441 9.197530 11.157812 46 H 5.407428 4.835928 4.356353 5.888392 9.426275 47 H 9.672776 8.510430 8.749181 10.620551 13.244713 48 H 7.710304 7.103032 6.418234 7.943938 11.844266 41 42 43 44 45 41 H 0.000000 42 H 6.129923 0.000000 43 H 10.389996 7.450752 0.000000 44 H 5.499775 4.153196 9.282449 0.000000 45 H 11.556357 9.167826 2.261210 10.224090 0.000000 46 H 8.355382 8.021417 4.768564 7.681337 4.279781 47 H 13.081449 11.122944 4.704110 11.483433 2.451531 48 H 10.377529 10.221702 6.322808 9.308769 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3701543810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3303214363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000500 -0.000003961 -0.000001986 2 9 0.000000295 -0.000003768 -0.000001431 3 9 0.000000403 -0.000000413 -0.000001687 4 8 0.000000048 0.000001155 0.000000459 5 7 -0.000001010 -0.000002027 0.000003145 6 7 0.000000297 0.000000129 -0.000001210 7 7 -0.000001053 -0.000000065 0.000003892 8 7 -0.000001316 -0.000002675 0.000004763 9 7 -0.000000172 0.000005658 0.000001987 10 6 0.000000183 -0.000000382 -0.000000407 11 6 0.000000466 -0.000000679 -0.000002035 12 6 -0.000000378 -0.000002062 0.000001164 13 6 0.000000116 -0.000000509 -0.000000494 14 6 0.000000953 0.000001144 -0.000003390 15 6 0.000000373 -0.000000687 -0.000001979 16 6 0.000000230 -0.000002043 -0.000001195 17 6 0.000000142 0.000001344 -0.000000473 18 6 0.000000426 -0.000000778 -0.000001087 19 6 0.000000194 -0.000002159 -0.000001683 20 6 0.000000273 0.000001341 -0.000000782 21 6 -0.000001062 -0.000003054 0.000003193 22 6 0.000000068 -0.000002148 -0.000001360 23 6 0.000000339 -0.000000440 -0.000001070 24 6 0.000000120 0.000000698 -0.000000461 25 6 -0.000001392 -0.000000548 0.000005230 26 6 0.000000051 0.000000149 -0.000000340 27 6 0.000000110 0.000002620 0.000000178 28 6 -0.000000038 0.000001371 0.000000161 29 6 0.000000093 0.000003964 0.000000757 30 6 0.000000035 0.000003308 0.000000898 31 6 -0.000000338 0.000004526 0.000001235 32 1 0.000000638 -0.000002022 -0.000002786 33 1 -0.000000402 -0.000001765 0.000001773 34 1 -0.000000445 -0.000003421 0.000000635 35 1 0.000000817 0.000002351 -0.000002792 36 1 0.000000979 0.000001374 -0.000003709 37 1 0.000001253 0.000000746 -0.000004806 38 1 -0.000000426 0.000001639 0.000001828 39 1 0.000000124 0.000002666 0.000000016 40 1 0.000000390 -0.000003502 -0.000001989 41 1 0.000000263 0.000002674 -0.000000614 42 1 -0.000000916 -0.000004661 0.000002747 43 1 0.000000164 -0.000003468 -0.000001308 44 1 -0.000001558 0.000000302 0.000006229 45 1 0.000000129 -0.000001368 -0.000000693 46 1 0.000000132 0.000003169 0.000000033 47 1 -0.000000061 0.000000838 0.000000352 48 1 -0.000000036 0.000005442 0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000095 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= 4.05D-11 DEPred=-6.06D-11 R=-6.68D-01 Trust test=-6.68D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.76958453D-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: 0.50646 0.49354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 0.00000 -0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 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3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00001 -0.00000 -0.00001 0.01255 D103 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00001 -0.00000 -0.00001 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.800039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591619 2.605003 2 9 0 -3.552942 -0.920449 1.743597 3 9 0 -6.929925 -0.948423 -1.487226 4 8 0 -0.781896 0.294404 -1.226494 5 7 0 -2.161049 1.985836 0.795424 6 7 0 1.557123 -1.052899 0.243443 7 7 0 -1.950188 2.721882 -0.316292 8 7 0 -3.767408 3.465818 0.787329 9 7 0 8.635608 0.817417 -1.739846 10 6 0 -1.499674 -0.194224 -0.122510 11 6 0 -0.867840 -1.558424 0.270554 12 6 0 -1.360717 0.809225 1.041893 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773111 -2.485093 -0.938205 15 6 0 0.485778 -1.379694 0.890913 16 6 0 -3.928623 -0.755494 0.453836 17 6 0 -3.409841 -0.237393 -1.795166 18 6 0 2.648441 -0.944554 1.073026 19 6 0 -5.262025 -0.945820 0.152884 20 6 0 -4.739060 -0.419192 -2.150575 21 6 0 -3.254284 2.433118 1.428324 22 6 0 2.387833 -1.199253 2.391997 23 6 0 -5.642917 -0.770317 -1.165496 24 6 0 3.942548 -0.573193 0.491533 25 6 0 -2.938421 3.596713 -0.272049 26 6 0 5.117093 -0.566031 1.250327 27 6 0 4.007924 -0.215462 -0.858610 28 6 0 6.324078 -0.208083 0.682059 29 6 0 5.210724 0.143296 -1.437228 30 6 0 6.377864 0.149762 -0.668842 31 6 0 7.623593 0.518332 -1.260299 32 1 0 -1.528124 -1.995593 1.020881 33 1 0 -0.314384 1.100777 1.115763 34 1 0 -1.681943 0.381183 1.986597 35 1 0 -0.089571 -2.061814 -1.669580 36 1 0 -1.750884 -2.614203 -1.399428 37 1 0 -0.400407 -3.461572 -0.634106 38 1 0 -1.004130 1.236113 -1.314566 39 1 0 -2.679874 0.031750 -2.543818 40 1 0 -5.973355 -1.216757 0.917399 41 1 0 -5.075837 -0.292638 -3.168444 42 1 0 -3.625295 1.984716 2.334753 43 1 0 3.061754 -1.176705 3.230777 44 1 0 -3.056496 4.353966 -1.028601 45 1 0 5.093241 -0.849779 2.293114 46 1 0 3.098785 -0.222789 -1.441260 47 1 0 7.227966 -0.206480 1.273746 48 1 0 5.254333 0.419938 -2.480729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532011 4.239812 6.277807 0.000000 5 N 4.945825 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327360 8.662339 3.073589 4.833569 7 N 5.861034 4.480908 6.296031 2.843594 1.349866 8 N 7.011087 4.494417 5.887329 4.798607 2.184217 9 N 9.332587 12.795128 15.667413 9.445975 11.151708 10 C 3.792997 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549698 2.879238 6.364107 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824994 14 C 3.953190 4.167449 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282709 16 C 5.203666 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237579 9.914636 4.311614 5.638744 19 C 6.511298 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101550 2.349470 4.125808 4.594476 21 C 5.787857 3.381569 5.783216 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037030 5.778076 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607274 11.057439 5.101442 6.625320 25 C 6.977960 4.984498 6.169848 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455468 7.725951 27 C 4.959936 8.027153 10.980389 4.830908 6.755572 28 C 6.070184 9.959410 13.450744 7.374953 8.764902 29 C 6.275319 9.383552 12.189738 5.998228 7.919767 30 C 6.752023 10.275511 13.378080 7.182900 8.855974 31 C 8.175697 11.662264 14.629004 8.408539 10.105383 32 H 2.792024 2.403777 6.047035 3.294182 4.037722 33 H 3.250926 3.868823 7.398659 2.520907 2.072708 34 H 3.180737 2.292146 6.432466 3.337899 2.055079 35 H 4.378749 4.994741 6.932773 2.495476 5.172111 36 H 4.823059 3.999353 5.441047 3.070641 5.113312 37 H 3.908737 4.695664 7.048287 3.821493 5.900650 38 H 5.136581 4.527644 6.317995 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903609 40 H 6.927742 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749076 5.422147 42 H 5.646005 2.965583 5.842209 4.860510 2.124513 43 H 2.444682 6.784657 11.051937 6.066718 6.573452 44 H 7.932859 5.979214 6.582486 4.657576 3.120407 45 H 4.431690 8.663916 12.603858 6.943632 7.931488 46 H 4.881839 7.407801 10.055033 3.920880 6.127531 47 H 6.771005 10.814735 14.443661 8.405949 9.653426 48 H 7.094600 9.859496 12.301041 6.166435 8.256700 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004658 2.252489 0.000000 9 N 7.585280 10.849542 12.931954 0.000000 10 C 3.196130 2.957058 4.400720 10.313250 0.000000 11 C 2.477243 4.453862 5.823878 10.000092 1.553948 12 C 3.552297 2.418759 3.593667 10.376158 1.543390 13 C 4.629816 3.287477 4.147084 11.734621 1.526369 14 C 2.979507 5.374465 6.881615 10.003659 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074242 4.237533 12.850922 2.558710 17 C 5.430626 3.615932 4.528897 12.091671 2.539366 18 C 1.375108 6.043206 7.790771 6.845652 4.381684 19 C 6.820590 4.963912 4.700952 14.136323 3.846560 20 C 6.765709 4.583530 4.966759 13.437992 3.828483 21 C 6.058539 2.197211 1.319333 12.410372 3.519471 22 C 2.308199 6.444265 7.888272 7.757175 4.737672 23 C 7.342039 5.152946 5.027515 14.378006 4.311168 24 C 2.445797 6.799591 8.708876 5.379373 5.489849 25 C 6.488030 1.320565 1.351530 11.993209 4.057532 26 C 3.731521 7.950543 9.767524 4.820270 6.767904 27 C 2.814649 6.664923 8.758808 4.822745 5.556611 28 C 4.861066 8.834301 10.739958 3.501491 7.865025 29 C 4.195753 7.693131 9.828258 3.503690 6.846301 30 C 5.051555 8.723333 10.772335 2.586546 7.903949 31 C 6.444538 9.869349 11.943004 1.159134 9.221512 32 H 3.318407 4.921457 5.907280 10.901196 2.133795 33 H 2.983588 2.711940 4.198174 9.398784 2.148315 34 H 3.948002 3.294560 3.911826 10.978548 2.193775 35 H 2.718302 5.308205 7.079379 9.188234 2.805300 36 H 4.009939 5.448551 6.768673 10.943999 2.747713 37 H 3.225480 6.382627 7.832363 10.058924 3.485065 38 H 3.771867 2.024620 4.126166 9.658194 1.926766 39 H 5.186273 3.568070 4.906331 11.371182 2.703085 40 H 7.562351 5.763743 5.177802 14.987348 4.705402 41 H 7.497675 5.195362 5.611250 13.830287 4.698548 42 H 6.360671 3.221403 2.146714 12.972844 3.912057 43 H 3.347149 7.273255 8.611672 7.729907 5.745991 44 H 7.220648 2.096426 2.142850 12.235945 4.891905 45 H 4.092254 8.317190 9.970098 5.620736 7.052057 46 H 2.429821 5.952207 8.106604 5.641594 4.783905 47 H 5.825497 9.764325 11.602612 3.480166 8.838630 48 H 4.822834 7.866947 10.067244 3.484238 7.180181 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858309 4.479688 17 C 3.531867 3.652838 1.392085 3.569156 4.867825 18 C 3.658556 4.376078 5.854064 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869311 5.811211 20 C 4.705960 4.807709 2.431211 4.633199 6.121450 21 C 4.792490 2.524273 3.430219 5.995455 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493155 24 C 4.915216 5.508048 6.981461 5.285542 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151605 26 C 6.145261 6.625466 8.270998 6.570159 4.715963 27 C 5.181856 5.786553 6.988437 5.293001 4.101436 28 C 7.329150 7.760185 9.367132 7.627590 5.958359 29 C 6.539214 7.055022 8.251931 6.554673 5.483143 30 C 7.503372 7.952807 9.363887 7.625711 6.284007 31 C 8.874732 9.279145 10.659609 8.923505 7.692764 32 H 1.090909 2.809889 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157845 2.616018 34 H 2.714709 1.085759 2.893528 4.194756 3.000037 35 H 2.150169 4.148586 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731811 39 H 3.705780 3.898970 2.123131 3.542349 4.879642 40 H 5.157657 5.039497 3.415598 5.665199 6.461242 41 H 5.579978 5.722164 3.413909 5.319236 6.970770 42 H 4.941490 2.860346 3.750656 6.231084 5.504984 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007646 45 H 6.334620 6.780223 8.538496 6.894183 4.845172 46 H 4.521985 5.207520 6.144318 4.512501 3.688532 47 H 8.268992 8.651641 10.348437 8.608254 6.854202 48 H 6.997463 7.504618 8.500742 6.866489 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188881 6.810071 4.132190 4.811315 22 C 6.622010 7.215992 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466546 9.218335 9.076055 25 C 4.522070 4.152408 7.324299 5.119991 4.785254 26 C 9.082692 9.060443 2.503789 10.443885 10.427437 27 C 8.062440 7.476687 2.472041 9.353529 8.844230 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376120 8.636387 3.748345 10.648620 9.991169 30 C 10.406900 9.859902 4.259135 11.720177 11.229659 31 C 11.747961 11.072211 5.686526 13.045305 12.430073 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116627 4.454892 3.600491 5.440115 5.705876 34 H 2.947705 4.203570 4.620001 4.235615 5.206031 35 H 4.577521 3.790577 4.033220 5.596526 4.954524 36 H 3.410562 2.925401 5.315526 4.185843 3.783053 37 H 4.577640 4.560711 4.306408 5.530253 5.511775 38 H 3.955554 2.861755 4.878235 5.004389 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390064 1.079580 42 H 3.337455 4.694723 7.037922 4.003433 5.209358 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391179 4.668304 8.064580 5.860716 5.183906 45 H 9.207924 9.454705 2.733980 10.574561 10.798422 46 H 7.297920 6.518257 2.654315 8.542085 7.872326 47 H 11.200141 11.071681 4.642962 12.561960 12.449134 48 H 9.711849 8.716077 4.613208 10.926802 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855563 2.533940 9.729632 0.000000 25 C 2.084465 7.646399 5.213780 8.082012 0.000000 26 C 8.894186 3.025432 11.029767 1.398348 9.194422 27 C 8.061309 3.762843 9.671648 1.398261 7.945341 28 C 9.963828 4.404580 12.121821 2.416876 10.058861 29 C 9.225564 4.943088 10.895414 2.416971 8.927054 30 C 10.118799 5.206623 12.066167 2.792830 9.941433 31 C 11.367643 6.610790 13.329287 4.220241 11.045778 32 H 4.770653 4.224788 4.817995 5.677295 5.910542 33 H 3.242814 3.771059 6.090846 4.616633 3.878311 34 H 2.644686 4.384655 5.191432 5.897537 4.125513 35 H 6.310059 4.835075 5.723786 4.810861 6.487525 36 H 5.977612 5.788434 4.313068 6.336926 6.423139 37 H 6.866266 4.695708 5.916853 5.335827 7.509460 38 H 3.744257 5.583460 5.056316 5.568232 3.225020 39 H 4.677010 7.180480 3.364923 7.309979 4.235179 40 H 4.579954 8.490242 2.155678 9.945887 5.813356 41 H 5.646068 9.351301 2.135780 9.736807 5.299500 42 H 1.077184 6.804311 4.890067 8.198329 3.140979 43 H 7.494798 1.076210 9.760311 2.939979 8.429556 44 H 3.124942 8.495849 5.741655 8.693350 1.076915 45 H 9.011462 2.729677 11.279778 2.155525 9.531996 46 H 7.459883 4.019054 8.763173 2.137852 7.239027 47 H 10.810594 5.065863 13.112111 3.397103 10.963995 48 H 9.577586 5.880651 11.040680 3.397268 9.060430 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683071 4.930819 6.780146 6.161278 6.991096 34 H 6.904071 6.389505 8.132983 7.699872 8.489134 35 H 6.154070 4.566854 7.078236 5.745400 6.907985 36 H 7.641029 6.261814 8.679114 7.487939 8.616833 37 H 6.509843 5.479144 7.585261 6.717505 7.680358 38 H 6.877192 5.237905 7.731419 6.311395 7.489389 39 H 8.691696 6.901281 9.567390 7.968596 9.250518 40 H 11.114510 10.187381 12.340975 11.509893 12.527415 41 H 11.112881 9.373153 12.032938 10.440330 11.731624 42 H 9.171240 8.561798 10.321327 9.782326 10.604331 43 H 2.918822 4.306078 4.251700 5.305727 5.288017 44 H 9.808540 8.415141 10.570422 9.286746 10.334985 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306406 3.327112 0.000000 34 H 9.856680 2.570084 1.773805 0.000000 35 H 8.143559 3.051623 4.220268 4.676699 0.000000 36 H 9.884987 2.508026 4.710710 4.521311 1.771463 37 H 8.978659 2.481899 4.887174 4.824644 1.768657 38 H 8.657699 4.021543 2.529933 3.476782 3.440753 39 H 10.394499 4.259545 4.486746 4.652164 3.443396 40 H 13.879117 4.514130 6.118355 4.702426 6.482708 41 H 12.867564 5.747763 6.554958 6.208624 5.499039 42 H 11.900091 4.686923 3.637227 2.543453 6.701525 43 H 6.622181 5.159573 4.588955 5.145644 5.893027 44 H 11.350333 6.844940 4.764527 5.173377 7.097587 45 H 4.571778 6.839147 5.867983 6.892919 6.635775 46 H 4.588670 5.532925 4.465413 5.913573 3.687785 47 H 2.665194 8.940580 7.656430 8.957677 8.102579 48 H 2.666931 8.006109 6.664000 8.250480 5.947636 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028815 4.587621 2.402014 0.000000 40 H 5.014957 6.205168 5.974231 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213500 6.991143 4.555045 5.339321 4.215650 43 H 6.831301 5.669611 6.558448 8.232411 9.326656 44 H 7.099121 8.263963 3.743660 4.595572 6.582396 45 H 7.974341 6.750574 7.385407 9.197517 11.157813 46 H 5.407394 4.835862 4.356416 5.888406 9.426291 47 H 9.672784 8.510440 8.749162 10.620539 13.244716 48 H 7.710273 7.102973 6.418290 7.943949 11.844282 41 42 43 44 45 41 H 0.000000 42 H 6.129893 0.000000 43 H 10.389995 7.450776 0.000000 44 H 5.499782 4.153195 9.282436 0.000000 45 H 11.556348 9.167822 2.261201 10.224039 0.000000 46 H 8.355387 8.021509 4.768570 7.681436 4.279781 47 H 13.081439 11.122965 4.704108 11.483407 2.451530 48 H 10.377531 10.221800 6.322813 9.308874 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3691514661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293185292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3293 2970. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3338 2781. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000331 -0.000003388 -0.000002054 2 9 0.000000178 -0.000003821 -0.000001305 3 9 0.000000464 -0.000000410 -0.000001638 4 8 -0.000000096 0.000001436 0.000000545 5 7 -0.000000629 -0.000002008 0.000002797 6 7 0.000000403 0.000000273 -0.000001187 7 7 -0.000001028 -0.000000138 0.000003812 8 7 -0.000001206 -0.000002442 0.000004802 9 7 -0.000000171 0.000005680 0.000001864 10 6 0.000000131 -0.000000350 -0.000000305 11 6 0.000000546 -0.000000691 -0.000002088 12 6 -0.000000330 -0.000002046 0.000001184 13 6 0.000000220 -0.000000368 -0.000000613 14 6 0.000000919 0.000001017 -0.000003459 15 6 0.000000380 -0.000001164 -0.000001792 16 6 0.000000144 -0.000002114 -0.000001137 17 6 0.000000051 0.000001320 -0.000000541 18 6 0.000000277 -0.000000521 -0.000000964 19 6 0.000000232 -0.000002147 -0.000001574 20 6 0.000000243 0.000001326 -0.000000708 21 6 -0.000001282 -0.000003105 0.000003411 22 6 0.000000280 -0.000002587 -0.000001549 23 6 0.000000332 -0.000000381 -0.000001414 24 6 0.000000067 0.000000723 -0.000000374 25 6 -0.000001468 -0.000000771 0.000005179 26 6 0.000000070 0.000000077 -0.000000354 27 6 0.000000109 0.000002705 0.000000135 28 6 -0.000000012 0.000001326 0.000000294 29 6 -0.000000035 0.000003965 0.000000694 30 6 -0.000000041 0.000003285 0.000000801 31 6 -0.000000194 0.000004570 0.000001424 32 1 0.000000618 -0.000002018 -0.000002798 33 1 -0.000000513 -0.000001697 0.000001711 34 1 -0.000000336 -0.000003500 0.000000657 35 1 0.000000842 0.000002366 -0.000002810 36 1 0.000000995 0.000001355 -0.000003705 37 1 0.000001268 0.000000758 -0.000004812 38 1 -0.000000408 0.000001505 0.000001891 39 1 0.000000125 0.000002645 0.000000035 40 1 0.000000342 -0.000003503 -0.000001961 41 1 0.000000295 0.000002659 -0.000000552 42 1 -0.000000930 -0.000004700 0.000002822 43 1 0.000000176 -0.000003507 -0.000001324 44 1 -0.000001547 0.000000303 0.000006213 45 1 0.000000123 -0.000001417 -0.000000724 46 1 0.000000147 0.000003202 0.000000041 47 1 -0.000000053 0.000000819 0.000000332 48 1 -0.000000031 0.000005478 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001975 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 0.000000036 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= -9.09D-11 DEPred=-4.80D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.37206816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 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2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 0.00000 -1.01600 D11 1.05723 0.00000 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0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.293836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591632 2.605004 2 9 0 -3.552939 -0.920436 1.743603 3 9 0 -6.929930 -0.948417 -1.487213 4 8 0 -0.781896 0.294389 -1.226503 5 7 0 -2.161036 1.985836 0.795411 6 7 0 1.557120 -1.052902 0.243445 7 7 0 -1.950179 2.721874 -0.316311 8 7 0 -3.767389 3.465825 0.787316 9 7 0 8.635597 0.817449 -1.739836 10 6 0 -1.499672 -0.194231 -0.122514 11 6 0 -0.867843 -1.558431 0.270554 12 6 0 -1.360708 0.809224 1.041883 13 6 0 -2.968094 -0.399484 -0.485018 14 6 0 -0.773115 -2.485105 -0.938201 15 6 0 0.485776 -1.379702 0.890914 16 6 0 -3.928623 -0.755488 0.453841 17 6 0 -3.409844 -0.237403 -1.795166 18 6 0 2.648438 -0.944560 1.073028 19 6 0 -5.262026 -0.945809 0.152893 20 6 0 -4.739064 -0.419199 -2.150570 21 6 0 -3.254266 2.433127 1.428315 22 6 0 2.387832 -1.199265 2.391998 23 6 0 -5.642921 -0.770314 -1.165487 24 6 0 3.942544 -0.573193 0.491537 25 6 0 -2.938409 3.596710 -0.272068 26 6 0 5.117094 -0.566058 1.250323 27 6 0 4.007913 -0.215428 -0.858599 28 6 0 6.324077 -0.208101 0.682057 29 6 0 5.210712 0.143338 -1.437214 30 6 0 6.377857 0.149777 -0.668835 31 6 0 7.623584 0.518357 -1.260290 32 1 0 -1.528128 -1.995596 1.020883 33 1 0 -0.314373 1.100772 1.115746 34 1 0 -1.681931 0.381187 1.986591 35 1 0 -0.089572 -2.061830 -1.669577 36 1 0 -1.750888 -2.614213 -1.399425 37 1 0 -0.400414 -3.461584 -0.634098 38 1 0 -1.004129 1.236099 -1.314579 39 1 0 -2.679878 0.031732 -2.543820 40 1 0 -5.973355 -1.216739 0.917412 41 1 0 -5.075843 -0.292650 -3.168439 42 1 0 -3.625274 1.984733 2.334749 43 1 0 3.061752 -1.176719 3.230777 44 1 0 -3.056485 4.353959 -1.028624 45 1 0 5.093246 -0.849835 2.293103 46 1 0 3.098771 -0.222736 -1.441243 47 1 0 7.227969 -0.206520 1.273739 48 1 0 5.254317 0.420006 -2.480708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532017 4.239813 6.277807 0.000000 5 N 4.945830 3.359000 6.046698 2.975089 0.000000 6 N 2.557870 5.327356 8.662338 3.073587 4.833558 7 N 5.861042 4.480905 6.296028 2.843593 1.349866 8 N 7.011091 4.494414 5.887333 4.798608 2.184217 9 N 9.332586 12.795116 15.667410 9.445966 11.151676 10 C 3.793000 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549703 2.879239 6.364108 2.397009 1.444192 13 C 4.968303 2.362242 4.123332 2.410544 2.824994 14 C 3.953187 4.167455 6.369395 2.794420 4.992098 15 C 1.745062 4.153218 7.799627 2.982118 4.282707 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194920 3.606923 3.604356 2.740855 3.635024 18 C 2.534962 6.237574 9.914635 4.311616 5.638735 19 C 6.511296 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125807 4.594478 21 C 5.787861 3.381568 5.783221 4.211279 1.340071 22 C 1.711849 5.982551 10.096132 5.037036 5.778076 23 C 7.454658 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607267 11.057438 5.101440 6.625304 25 C 6.977967 4.984495 6.169846 4.057932 2.082963 26 C 4.699758 8.691282 12.360060 6.455472 7.725949 27 C 4.959935 8.027140 10.980385 4.830895 6.755535 28 C 6.070184 9.959405 13.450744 7.374954 8.764893 29 C 6.275318 9.383539 12.189734 5.998214 7.919728 30 C 6.752022 10.275501 13.378078 7.182894 8.855948 31 C 8.175697 11.662254 14.629001 8.408531 10.105354 32 H 2.792024 2.403779 6.047032 3.294182 4.037723 33 H 3.250936 3.868824 7.398660 2.520906 2.072708 34 H 3.180738 2.292148 6.432469 3.337899 2.055079 35 H 4.378746 4.994746 6.932780 2.495476 5.172111 36 H 4.823057 3.999361 5.441053 3.070638 5.113314 37 H 3.908731 4.695669 7.048290 3.821493 5.900650 38 H 5.136589 4.527643 6.317993 0.971577 2.520435 39 H 6.388164 4.477819 4.487767 2.325220 3.903611 40 H 6.927740 2.574646 2.601778 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422150 42 H 5.646005 2.965584 5.842218 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066724 6.573453 44 H 7.932866 5.979210 6.582482 4.657576 3.120406 45 H 4.431691 8.663917 12.603859 6.943642 7.931502 46 H 4.881837 7.407785 10.055027 3.920856 6.127478 47 H 6.771005 10.814732 14.443662 8.405954 9.653426 48 H 7.094599 9.859480 12.301036 6.166415 8.256648 6 7 8 9 10 6 N 0.000000 7 N 5.182992 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585279 10.849512 12.931916 0.000000 10 C 3.196126 2.957057 4.400720 10.313239 0.000000 11 C 2.477243 4.453861 5.823879 10.000092 1.553948 12 C 3.552286 2.418760 3.593668 10.376133 1.543390 13 C 4.629814 3.287475 4.147086 11.734613 1.526369 14 C 2.979511 5.374463 6.881617 10.003666 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497826 4.074239 4.237533 12.850913 2.558710 17 C 5.430626 3.615931 4.528902 12.091667 2.539366 18 C 1.375108 6.043201 7.790761 6.845652 4.381681 19 C 6.820588 4.963909 4.700953 14.136316 3.846561 20 C 6.765709 4.583528 4.966764 13.437989 3.828483 21 C 6.058527 2.197211 1.319333 12.410336 3.519472 22 C 2.308199 6.444269 7.888270 7.757175 4.737673 23 C 7.342038 5.152943 5.027518 14.378002 4.311168 24 C 2.445796 6.799579 8.708858 5.379373 5.489844 25 C 6.488021 1.320565 1.351530 11.993175 4.057531 26 C 3.731519 7.950547 9.767522 4.820271 6.767904 27 C 2.814650 6.664885 8.758766 4.822745 5.556597 28 C 4.861065 8.834297 10.739949 3.501492 7.865022 29 C 4.195753 7.693090 9.828212 3.503690 6.846287 30 C 5.051554 8.723310 10.772305 2.586546 7.903940 31 C 6.444537 9.869322 11.942969 1.159134 9.221503 32 H 3.318408 4.921457 5.907280 10.901197 2.133795 33 H 2.983573 2.711941 4.198173 9.398754 2.148315 34 H 3.947989 3.294560 3.911826 10.978522 2.193775 35 H 2.718305 5.308203 7.079381 9.188240 2.805301 36 H 4.009941 5.448549 6.768676 10.944006 2.747713 37 H 3.225487 6.382626 7.832364 10.058940 3.485065 38 H 3.771864 2.024618 4.126166 9.658179 1.926766 39 H 5.186273 3.568070 4.906337 11.371179 2.703085 40 H 7.562349 5.763740 5.177801 14.987340 4.705402 41 H 7.497675 5.195361 5.611256 13.830286 4.698547 42 H 6.360658 3.221403 2.146714 12.972808 3.912059 43 H 3.347148 7.273260 8.611671 7.729906 5.745993 44 H 7.220641 2.096426 2.142850 12.235910 4.891904 45 H 4.092252 8.317210 9.970113 5.620737 7.052063 46 H 2.429823 5.952151 8.106548 5.641594 4.783883 47 H 5.825496 9.764330 11.602612 3.480167 8.838630 48 H 4.822835 7.866891 10.067183 3.484237 7.180162 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888265 3.061556 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169651 3.064034 1.389536 3.858314 4.479687 17 C 3.531867 3.652839 1.392085 3.569158 4.867825 18 C 3.658556 4.376069 5.854062 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869316 5.811210 20 C 4.705959 4.807710 2.431211 4.633202 6.121450 21 C 4.792491 2.524273 3.430222 5.995458 5.367902 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915215 5.508034 6.981458 5.285546 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625463 8.270999 6.570155 4.715962 27 C 5.181857 5.786522 6.988428 5.293014 4.101437 28 C 7.329149 7.760176 9.367131 7.627589 5.958358 29 C 6.539214 7.054990 8.251921 6.554686 5.483143 30 C 7.503371 7.952786 9.363881 7.625717 6.284007 31 C 8.874731 9.279121 10.659602 8.923513 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616016 34 H 2.714708 1.085759 2.893530 4.194757 3.000031 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421215 2.687092 3.747317 3.731813 39 H 3.705779 3.898971 2.123131 3.542347 4.879642 40 H 5.157658 5.039498 3.415598 5.665205 6.461241 41 H 5.579977 5.722165 3.413909 5.319237 6.970770 42 H 4.941491 2.860346 3.750660 6.231088 5.504980 43 H 4.934606 5.319152 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785241 7.210738 7.007646 45 H 6.334618 6.780232 8.538500 6.894173 4.845170 46 H 4.521986 5.207476 6.144303 4.512523 3.688533 47 H 8.268990 8.651639 10.348438 8.608250 6.854201 48 H 6.997463 7.504578 8.500729 6.866508 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740132 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401709 4.188886 6.810060 4.132192 4.811321 22 C 6.622008 7.215993 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873368 7.707098 1.466545 9.218332 9.076054 25 C 4.522067 4.152409 7.324293 5.119988 4.785254 26 C 9.082690 9.060446 2.503789 10.443883 10.427440 27 C 8.062430 7.476681 2.472041 9.353521 8.844226 28 C 10.269838 10.044237 3.769025 11.621619 11.421971 29 C 9.376109 8.636381 3.748344 10.648612 9.991165 30 C 10.406893 9.859899 4.259134 11.720172 11.229657 31 C 11.747953 11.072208 5.686526 13.045299 12.430071 32 H 2.760758 3.816048 4.307098 3.974601 4.780508 33 H 4.116628 4.454892 3.600480 5.440116 5.705877 34 H 2.947707 4.203572 4.619989 4.235617 5.206034 35 H 4.577527 3.790582 4.033221 5.596533 4.954530 36 H 3.410570 2.925401 5.315528 4.185852 3.783055 37 H 4.577644 4.560711 4.306412 5.530258 5.511776 38 H 3.955552 2.861754 4.878236 5.004387 4.169968 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337460 4.694730 7.037908 4.003440 5.209367 43 H 7.533535 8.247664 2.209210 8.877611 9.507128 44 H 5.391175 4.668303 8.064576 5.860711 5.183905 45 H 9.207926 9.454710 2.733979 10.574563 10.798426 46 H 7.297907 6.518247 2.654315 8.542075 7.872319 47 H 11.200140 11.071684 4.642961 12.561959 12.449137 48 H 9.711836 8.716067 4.613208 10.926792 10.033988 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763981 8.793900 0.000000 24 C 7.855545 2.533939 9.729631 0.000000 25 C 2.084465 7.646402 5.213778 8.081998 0.000000 26 C 8.894182 3.025433 11.029768 1.398347 9.194424 27 C 8.061270 3.762842 9.671643 1.398261 7.945301 28 C 9.963817 4.404581 12.121821 2.416876 10.058856 29 C 9.225522 4.943086 10.895409 2.416971 8.927010 30 C 10.118770 5.206622 12.066164 2.792830 9.941407 31 C 11.367610 6.610789 13.329283 4.220241 11.045747 32 H 4.770654 4.224788 4.817992 5.677295 5.910541 33 H 3.242814 3.771061 6.090847 4.616616 3.878311 34 H 2.644687 4.384649 5.191435 5.897520 4.125514 35 H 6.310061 4.835074 5.723792 4.810864 6.487525 36 H 5.977617 5.788434 4.313074 6.336929 6.423138 37 H 6.866268 4.695706 5.916855 5.335835 7.509460 38 H 3.744257 5.583467 5.056314 5.568228 3.225019 39 H 4.677016 7.180483 3.364922 7.309979 4.235181 40 H 4.579956 8.490239 2.155678 9.945882 5.813351 41 H 5.646075 9.351302 2.135780 9.736808 5.299502 42 H 1.077184 6.804304 4.890075 8.198309 3.140979 43 H 7.494795 1.076210 9.760309 2.939979 8.429560 44 H 3.124942 8.495854 5.741651 8.693337 1.076915 45 H 9.011474 2.729679 11.279780 2.155525 9.532016 46 H 7.459830 4.019052 8.763165 2.137852 7.238969 47 H 10.810591 5.065864 13.112112 3.397103 10.964000 48 H 9.577531 5.880650 11.040673 3.397268 9.060369 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683068 4.930779 6.780137 6.161238 6.991070 34 H 6.904064 6.389474 8.132972 7.699840 8.489111 35 H 6.154066 4.566867 7.078234 5.745413 6.907990 36 H 7.641026 6.261825 8.679113 7.487950 8.616838 37 H 6.509839 5.479168 7.585262 6.717529 7.680370 38 H 6.877198 5.237883 7.731421 6.311372 7.489378 39 H 8.691700 6.901276 9.567393 7.968591 9.250517 40 H 11.114508 10.187373 12.340972 11.509884 12.527409 41 H 11.112884 9.373151 12.032940 10.440328 11.731624 42 H 9.171232 8.561759 10.321312 9.782284 10.604300 43 H 2.918824 4.306076 4.251700 5.305725 5.288016 44 H 9.808545 8.415101 10.570419 9.286701 10.334959 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306378 3.327115 0.000000 34 H 9.856655 2.570087 1.773806 0.000000 35 H 8.143566 3.051623 4.220263 4.676698 0.000000 36 H 9.884993 2.508027 4.710709 4.521314 1.771463 37 H 8.978674 2.481899 4.887172 4.824644 1.768657 38 H 8.657686 4.021543 2.529932 3.476782 3.440752 39 H 10.394497 4.259542 4.486746 4.652165 3.443398 40 H 13.879110 4.514130 6.118356 4.702429 6.482715 41 H 12.867564 5.747759 6.554958 6.208626 5.499044 42 H 11.900057 4.686926 3.637226 2.543453 6.701528 43 H 6.622180 5.159573 4.588959 5.145639 5.893025 44 H 11.350302 6.844939 4.764528 5.173377 7.097587 45 H 4.571779 6.839145 5.867996 6.892923 6.635764 46 H 4.588670 5.532928 4.465358 5.913534 3.687809 47 H 2.665194 8.940579 7.656428 8.957671 8.102573 48 H 2.666931 8.006112 6.663950 8.250442 5.947655 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028810 4.587619 2.402014 0.000000 40 H 5.014967 6.205174 5.974229 4.938198 0.000000 41 H 4.424296 6.190691 4.727868 2.497203 4.284116 42 H 6.213507 6.991146 4.555046 5.339327 4.215656 43 H 6.831301 5.669609 6.558455 8.232414 9.326652 44 H 7.099119 8.263962 3.743659 4.595573 6.582390 45 H 7.974331 6.750558 7.385422 9.197524 11.157814 46 H 5.407412 4.835898 4.356378 5.888397 9.426281 47 H 9.672779 8.510435 8.749169 10.620544 13.244715 48 H 7.710289 7.103006 6.418256 7.943940 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129902 0.000000 43 H 10.389996 7.450769 0.000000 44 H 5.499781 4.153195 9.282441 0.000000 45 H 11.556352 9.167829 2.261206 10.224062 0.000000 46 H 8.355382 8.021459 4.768567 7.681378 4.279781 47 H 13.081443 11.122958 4.704109 11.483415 2.451530 48 H 10.377527 10.221747 6.322811 9.308810 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696297598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297968205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3045 369. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000435 -0.000003601 -0.000002029 2 9 0.000000200 -0.000003770 -0.000001473 3 9 0.000000371 -0.000000417 -0.000001682 4 8 -0.000000056 0.000001362 0.000000516 5 7 -0.000001030 -0.000001952 0.000003058 6 7 0.000000261 0.000000169 -0.000001279 7 7 -0.000000954 -0.000000260 0.000003921 8 7 -0.000001343 -0.000002658 0.000004901 9 7 -0.000000276 0.000005624 0.000001950 10 6 0.000000066 -0.000000407 -0.000000267 11 6 0.000000461 -0.000000699 -0.000002120 12 6 -0.000000426 -0.000001985 0.000001222 13 6 0.000000066 -0.000000452 -0.000000542 14 6 0.000000944 0.000001083 -0.000003428 15 6 0.000000440 -0.000000952 -0.000001868 16 6 0.000000230 -0.000002076 -0.000001227 17 6 0.000000239 0.000001329 -0.000000344 18 6 0.000000227 -0.000000622 -0.000001064 19 6 0.000000329 -0.000002143 -0.000001576 20 6 0.000000253 0.000001341 -0.000000794 21 6 -0.000000932 -0.000003219 0.000003328 22 6 0.000000169 -0.000002462 -0.000001274 23 6 0.000000309 -0.000000436 -0.000001148 24 6 0.000000190 0.000000743 -0.000000435 25 6 -0.000001389 -0.000000575 0.000005107 26 6 0.000000092 0.000000107 -0.000000292 27 6 0.000000091 0.000002675 0.000000090 28 6 -0.000000021 0.000001358 0.000000245 29 6 0.000000041 0.000003957 0.000000715 30 6 -0.000000040 0.000003298 0.000000808 31 6 -0.000000111 0.000004605 0.000001312 32 1 0.000000648 -0.000002011 -0.000002801 33 1 -0.000000487 -0.000001716 0.000001729 34 1 -0.000000338 -0.000003431 0.000000554 35 1 0.000000814 0.000002345 -0.000002789 36 1 0.000001013 0.000001364 -0.000003696 37 1 0.000001263 0.000000755 -0.000004821 38 1 -0.000000394 0.000001569 0.000001835 39 1 0.000000120 0.000002657 0.000000011 40 1 0.000000371 -0.000003500 -0.000001997 41 1 0.000000256 0.000002677 -0.000000646 42 1 -0.000000891 -0.000004631 0.000002681 43 1 0.000000177 -0.000003488 -0.000001316 44 1 -0.000001567 0.000000370 0.000006150 45 1 0.000000122 -0.000001394 -0.000000710 46 1 0.000000131 0.000003181 0.000000038 47 1 -0.000000042 0.000000833 0.000000351 48 1 -0.000000032 0.000005454 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006150 RMS 0.000001974 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 0.000000042 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= 1.86D-11 DEPred=-4.29D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.95883456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.338713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591613 2.605003 2 9 0 -3.552944 -0.920462 1.743593 3 9 0 -6.929922 -0.948426 -1.487236 4 8 0 -0.781895 0.294413 -1.226488 5 7 0 -2.161057 1.985835 0.795433 6 7 0 1.557124 -1.052895 0.243442 7 7 0 -1.950191 2.721889 -0.316277 8 7 0 -3.767419 3.465814 0.787337 9 7 0 8.635615 0.817395 -1.739853 10 6 0 -1.499675 -0.194221 -0.122507 11 6 0 -0.867839 -1.558420 0.270553 12 6 0 -1.360724 0.809225 1.041900 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773109 -2.485086 -0.938208 15 6 0 0.485780 -1.379689 0.890913 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409839 -0.237385 -1.795167 18 6 0 2.648443 -0.944549 1.073025 19 6 0 -5.262025 -0.945828 0.152876 20 6 0 -4.739057 -0.419185 -2.150579 21 6 0 -3.254298 2.433111 1.428329 22 6 0 2.387835 -1.199246 2.391996 23 6 0 -5.642915 -0.770319 -1.165503 24 6 0 3.942550 -0.573192 0.491531 25 6 0 -2.938427 3.596717 -0.272035 26 6 0 5.117092 -0.566007 1.250331 27 6 0 4.007931 -0.215488 -0.858619 28 6 0 6.324078 -0.208064 0.682061 29 6 0 5.210732 0.143264 -1.437239 30 6 0 6.377869 0.149751 -0.668847 31 6 0 7.623598 0.518316 -1.260306 32 1 0 -1.528121 -1.995592 1.020880 33 1 0 -0.314391 1.100778 1.115776 34 1 0 -1.681953 0.381178 1.986601 35 1 0 -0.089569 -2.061804 -1.669583 36 1 0 -1.750882 -2.614196 -1.399430 37 1 0 -0.400403 -3.461565 -0.634112 38 1 0 -1.004129 1.236123 -1.314555 39 1 0 -2.679872 0.031765 -2.543815 40 1 0 -5.973354 -1.216772 0.917389 41 1 0 -5.075834 -0.292625 -3.168447 42 1 0 -3.625313 1.984703 2.334753 43 1 0 3.061755 -1.176699 3.230776 44 1 0 -3.056498 4.353975 -1.028583 45 1 0 5.093236 -0.849731 2.293124 46 1 0 3.098796 -0.222833 -1.441274 47 1 0 7.227962 -0.206444 1.273753 48 1 0 5.254345 0.419884 -2.480745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532007 4.239813 6.277808 0.000000 5 N 4.945822 3.359006 6.046697 2.975090 0.000000 6 N 2.557870 5.327362 8.662339 3.073589 4.833575 7 N 5.861029 4.480915 6.296037 2.843596 1.349866 8 N 7.011086 4.494423 5.887327 4.798607 2.184217 9 N 9.332587 12.795136 15.667414 9.445981 11.151728 10 C 3.792995 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341196 2.383591 3.809154 12 C 3.549695 2.879239 6.364105 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410545 2.824994 14 C 3.953192 4.167444 6.369388 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982113 4.282711 16 C 5.203667 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237583 9.914637 4.311613 5.638749 19 C 6.511300 2.334947 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594474 21 C 5.787858 3.381573 5.783211 4.211277 1.340071 22 C 1.711849 5.982558 10.096135 5.037026 5.778076 23 C 7.454661 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607279 11.057440 5.101443 6.625330 25 C 6.977956 4.984506 6.169852 4.057933 2.082963 26 C 4.699758 8.691287 12.360059 6.455463 7.725949 27 C 4.959937 8.027162 10.980391 4.830918 6.755600 28 C 6.070184 9.959413 13.450743 7.374950 8.764905 29 C 6.275320 9.383561 12.189741 5.998237 7.919796 30 C 6.752023 10.275518 13.378081 7.182904 8.855990 31 C 8.175698 11.662272 14.629005 8.408543 10.105402 32 H 2.792024 2.403774 6.047037 3.294182 4.037722 33 H 3.250919 3.868822 7.398659 2.520909 2.072708 34 H 3.180738 2.292145 6.432462 3.337900 2.055078 35 H 4.378750 4.994736 6.932769 2.495477 5.172112 36 H 4.823061 3.999345 5.441044 3.070643 5.113312 37 H 3.908740 4.695658 7.048285 3.821494 5.900650 38 H 5.136574 4.527647 6.317998 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325221 3.903606 40 H 6.927745 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422145 42 H 5.646008 2.965584 5.842199 4.860508 2.124512 43 H 2.444681 6.784660 11.051939 6.066714 6.573452 44 H 7.932854 5.979223 6.582494 4.657578 3.120407 45 H 4.431690 8.663914 12.603856 6.943623 7.931474 46 H 4.881840 7.407814 10.055037 3.920898 6.127570 47 H 6.771004 10.814736 14.443659 8.405943 9.653422 48 H 7.094601 9.859508 12.301045 6.166450 8.256739 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849560 12.931978 0.000000 10 C 3.196132 2.957060 4.400719 10.313257 0.000000 11 C 2.477244 4.453863 5.823878 10.000093 1.553948 12 C 3.552304 2.418760 3.593668 10.376175 1.543390 13 C 4.629817 3.287482 4.147084 11.734626 1.526369 14 C 2.979506 5.374468 6.881614 10.003654 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497831 4.074249 4.237536 12.850928 2.558710 17 C 5.430627 3.615936 4.528893 12.091674 2.539367 18 C 1.375108 6.043207 7.790777 6.845653 4.381685 19 C 6.820591 4.963919 4.700954 14.136328 3.846560 20 C 6.765710 4.583534 4.966754 13.437994 3.828483 21 C 6.058546 2.197211 1.319333 12.410396 3.519470 22 C 2.308199 6.444261 7.888273 7.757176 4.737671 23 C 7.342040 5.152952 5.027513 14.378008 4.311168 24 C 2.445797 6.799596 8.708886 5.379374 5.489852 25 C 6.488035 1.320565 1.351530 11.993229 4.057533 26 C 3.731522 7.950535 9.767522 4.820270 6.767903 27 C 2.814648 6.664948 8.758837 4.822746 5.556621 28 C 4.861067 8.834298 10.739961 3.501491 7.865025 29 C 4.195752 7.693158 9.828290 3.503690 6.846311 30 C 5.051555 8.723346 10.772354 2.586546 7.903954 31 C 6.444538 9.869365 11.943026 1.159134 9.221519 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983596 2.711939 4.198174 9.398805 2.148316 34 H 3.948011 3.294560 3.911826 10.978568 2.193774 35 H 2.718301 5.308207 7.079378 9.188230 2.805300 36 H 4.009937 5.448555 6.768670 10.943995 2.747712 37 H 3.225477 6.382630 7.832362 10.058915 3.485065 38 H 3.771867 2.024621 4.126165 9.658202 1.926766 39 H 5.186274 3.568071 4.906325 11.371184 2.703085 40 H 7.562352 5.763751 5.177806 14.987353 4.705402 41 H 7.497675 5.195365 5.611243 13.830287 4.698548 42 H 6.360679 3.221403 2.146713 12.972871 3.912055 43 H 3.347149 7.273250 8.611674 7.729908 5.745991 44 H 7.220651 2.096426 2.142850 12.235963 4.891907 45 H 4.092256 8.317169 9.970082 5.620736 7.052052 46 H 2.429820 5.952249 8.106647 5.641594 4.783920 47 H 5.825498 9.764314 11.602607 3.480166 8.838628 48 H 4.822833 7.866988 10.067288 3.484238 7.180195 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858304 4.479688 17 C 3.531869 3.652837 1.392085 3.569157 4.867825 18 C 3.658556 4.376084 5.854065 4.257385 2.213509 19 C 4.438242 4.369293 2.442852 4.869306 5.811212 20 C 4.705961 4.807707 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430216 5.995453 5.367908 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069985 2.784825 5.167891 6.493156 24 C 4.915216 5.508058 6.981463 5.285540 3.572003 25 C 5.581862 3.462035 4.001978 6.490048 6.151606 26 C 6.145262 6.625467 8.270997 6.570162 4.715964 27 C 5.181856 5.786577 6.988444 5.292991 4.101436 28 C 7.329151 7.760189 9.367132 7.627592 5.958359 29 C 6.539213 7.055046 8.251939 6.554663 5.483143 30 C 7.503372 7.952822 9.363891 7.625707 6.284007 31 C 8.874732 9.279161 10.659613 8.923500 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893526 4.194756 3.000042 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747320 3.731807 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157656 5.039497 3.415598 5.665193 6.461242 41 H 5.579980 5.722162 3.413909 5.319238 6.970771 42 H 4.941488 2.860346 3.750650 6.231080 5.504988 43 H 4.934606 5.319153 7.125327 5.813647 3.485945 44 H 6.436956 4.441599 4.785249 7.210741 7.007645 45 H 6.334623 6.780214 8.538492 6.894193 4.845173 46 H 4.521983 5.207553 6.144329 4.512484 3.688531 47 H 8.268993 8.651640 10.348435 8.608259 6.854203 48 H 6.997461 7.504649 8.500752 6.866475 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188874 6.810079 4.132188 4.811308 22 C 6.622012 7.215991 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707100 1.466546 9.218338 9.076055 25 C 4.522077 4.152409 7.324302 5.119998 4.785255 26 C 9.082692 9.060442 2.503789 10.443885 10.427436 27 C 8.062447 7.476692 2.472041 9.353534 8.844233 28 C 10.269842 10.044235 3.769026 11.621622 11.421969 29 C 9.376127 8.636392 3.748345 10.648626 9.991172 30 C 10.406905 9.859903 4.259135 11.720181 11.229660 31 C 11.747966 11.072213 5.686526 13.045309 12.430074 32 H 2.760758 3.816055 4.307098 3.974604 4.780515 33 H 4.116627 4.454892 3.600497 5.440115 5.705876 34 H 2.947703 4.203568 4.620011 4.235612 5.206028 35 H 4.577516 3.790576 4.033220 5.596521 4.954522 36 H 3.410555 2.925402 5.315526 4.185837 3.783053 37 H 4.577636 4.560712 4.306407 5.530249 5.511776 38 H 3.955557 2.861757 4.878232 5.004392 4.169972 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858597 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337451 4.694714 7.037932 4.003426 5.209347 43 H 7.533540 8.247663 2.209210 8.877617 9.507128 44 H 5.391187 4.668307 8.064581 5.860726 5.183911 45 H 9.207922 9.454701 2.733980 10.574560 10.798419 46 H 7.297930 6.518265 2.654316 8.542093 7.872332 47 H 11.200141 11.071678 4.642962 12.561960 12.449131 48 H 9.711858 8.716084 4.613208 10.926810 10.033999 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763971 8.793902 0.000000 24 C 7.855576 2.533940 9.729634 0.000000 25 C 2.084465 7.646397 5.213784 8.082018 0.000000 26 C 8.894187 3.025432 11.029767 1.398348 9.194414 27 C 8.061339 3.762844 9.671652 1.398261 7.945368 28 C 9.963834 4.404580 12.121821 2.416876 10.058859 29 C 9.225596 4.943089 10.895418 2.416971 8.927084 30 C 10.118820 5.206623 12.066169 2.792830 9.941448 31 C 11.367666 6.610791 13.329289 4.220241 11.045796 32 H 4.770652 4.224788 4.817997 5.677295 5.910543 33 H 3.242815 3.771057 6.090846 4.616645 3.878311 34 H 2.644686 4.384661 5.191428 5.897550 4.125513 35 H 6.310058 4.835076 5.723782 4.810860 6.487526 36 H 5.977608 5.788435 4.313065 6.336924 6.423140 37 H 6.866265 4.695709 5.916851 5.335823 7.509462 38 H 3.744256 5.583454 5.056319 5.568232 3.225021 39 H 4.677003 7.180479 3.364923 7.309979 4.235176 40 H 4.579954 8.490245 2.155678 9.945889 5.813364 41 H 5.646059 9.351301 2.135780 9.736807 5.299500 42 H 1.077184 6.804318 4.890057 8.198344 3.140979 43 H 7.494802 1.076210 9.760312 2.939980 8.429553 44 H 3.124942 8.495845 5.741662 8.693354 1.076915 45 H 9.011451 2.729676 11.279776 2.155525 9.531975 46 H 7.459923 4.019056 8.763179 2.137852 7.239070 47 H 10.810593 5.065862 13.112109 3.397103 10.963985 48 H 9.577628 5.880652 11.040685 3.397268 9.060474 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448242 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683071 4.930849 6.780151 6.161308 6.991114 34 H 6.904076 6.389529 8.132992 7.699896 8.489151 35 H 6.154074 4.566843 7.078238 5.745390 6.907981 36 H 7.641033 6.261806 8.679116 7.487930 8.616829 37 H 6.509848 5.479126 7.585263 6.717487 7.680350 38 H 6.877184 5.237920 7.731414 6.311410 7.489395 39 H 8.691693 6.901285 9.567388 7.968600 9.250519 40 H 11.114511 10.187386 12.340977 11.509899 12.527419 41 H 11.112879 9.373155 12.032936 10.440332 11.731624 42 H 9.171245 8.561827 10.321337 9.782358 10.604353 43 H 2.918821 4.306080 4.251699 5.305730 5.288018 44 H 9.808529 8.415167 10.570417 9.286775 10.334998 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306426 3.327109 0.000000 34 H 9.856698 2.570082 1.773806 0.000000 35 H 8.143555 3.051623 4.220271 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521308 1.771463 37 H 8.978650 2.481899 4.887175 4.824643 1.768657 38 H 8.657706 4.021543 2.529934 3.476782 3.440754 39 H 10.394500 4.259549 4.486747 4.652161 3.443397 40 H 13.879121 4.514130 6.118354 4.702423 6.482702 41 H 12.867564 5.747767 6.554958 6.208620 5.499038 42 H 11.900116 4.686921 3.637228 2.543453 6.701523 43 H 6.622183 5.159572 4.588953 5.145650 5.893027 44 H 11.350350 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839150 5.867970 6.892915 6.635785 46 H 4.588670 5.532923 4.465456 5.913604 3.687765 47 H 2.665194 8.940581 7.656428 8.957681 8.102583 48 H 2.666931 8.006107 6.664039 8.250510 5.947620 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028820 4.587625 2.402015 0.000000 40 H 5.014949 6.205162 5.974234 4.938198 0.000000 41 H 4.424298 6.190694 4.727871 2.497203 4.284116 42 H 6.213493 6.991140 4.555044 5.339312 4.215645 43 H 6.831302 5.669612 6.558442 8.232410 9.326659 44 H 7.099125 8.263965 3.743661 4.595571 6.582407 45 H 7.974349 6.750589 7.385391 9.197512 11.157813 46 H 5.407379 4.835833 4.356444 5.888414 9.426299 47 H 9.672788 8.510447 8.749153 10.620535 13.244717 48 H 7.710259 7.102948 6.418314 7.943955 11.844290 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389995 7.450785 0.000000 44 H 5.499784 4.153195 9.282430 0.000000 45 H 11.556345 9.167816 2.261197 10.224014 0.000000 46 H 8.355391 8.021548 4.768572 7.681479 4.279781 47 H 13.081436 11.122969 4.704106 11.483393 2.451529 48 H 10.377534 10.221840 6.322816 9.308919 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686877881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288548564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3111 605. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000285 -0.000003237 -0.000002108 2 9 0.000000136 -0.000003823 -0.000001327 3 9 0.000000438 -0.000000413 -0.000001634 4 8 -0.000000136 0.000001586 0.000000552 5 7 -0.000000632 -0.000001953 0.000002692 6 7 0.000000381 0.000000279 -0.000001204 7 7 -0.000001019 -0.000000275 0.000003852 8 7 -0.000001327 -0.000002423 0.000004805 9 7 -0.000000188 0.000005666 0.000001824 10 6 0.000000034 -0.000000365 -0.000000180 11 6 0.000000552 -0.000000701 -0.000002129 12 6 -0.000000390 -0.000001996 0.000001222 13 6 0.000000200 -0.000000325 -0.000000672 14 6 0.000000926 0.000001008 -0.000003472 15 6 0.000000397 -0.000001295 -0.000001721 16 6 0.000000179 -0.000002108 -0.000001133 17 6 0.000000108 0.000001307 -0.000000455 18 6 0.000000215 -0.000000465 -0.000000980 19 6 0.000000294 -0.000002150 -0.000001498 20 6 0.000000250 0.000001331 -0.000000726 21 6 -0.000001133 -0.000003225 0.000003521 22 6 0.000000338 -0.000002701 -0.000001511 23 6 0.000000317 -0.000000378 -0.000001488 24 6 0.000000110 0.000000746 -0.000000364 25 6 -0.000001364 -0.000000756 0.000005131 26 6 0.000000075 0.000000062 -0.000000334 27 6 0.000000096 0.000002721 0.000000111 28 6 0.000000004 0.000001328 0.000000313 29 6 -0.000000039 0.000003956 0.000000689 30 6 -0.000000063 0.000003286 0.000000743 31 6 -0.000000161 0.000004591 0.000001514 32 1 0.000000617 -0.000002026 -0.000002801 33 1 -0.000000558 -0.000001684 0.000001682 34 1 -0.000000267 -0.000003494 0.000000603 35 1 0.000000835 0.000002356 -0.000002804 36 1 0.000001013 0.000001348 -0.000003698 37 1 0.000001275 0.000000763 -0.000004820 38 1 -0.000000398 0.000001456 0.000001883 39 1 0.000000113 0.000002646 0.000000033 40 1 0.000000321 -0.000003506 -0.000001960 41 1 0.000000294 0.000002659 -0.000000558 42 1 -0.000000941 -0.000004695 0.000002812 43 1 0.000000188 -0.000003508 -0.000001329 44 1 -0.000001556 0.000000327 0.000006187 45 1 0.000000117 -0.000001427 -0.000000736 46 1 0.000000146 0.000003205 0.000000044 47 1 -0.000000051 0.000000824 0.000000328 48 1 -0.000000030 0.000005480 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001975 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 0.000000045 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= -4.18D-11 DEPred=-1.34D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.17646843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 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0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.953721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591627 2.605003 2 9 0 -3.552940 -0.920442 1.743601 3 9 0 -6.929930 -0.948417 -1.487215 4 8 0 -0.781897 0.294393 -1.226502 5 7 0 -2.161039 1.985835 0.795414 6 7 0 1.557120 -1.052901 0.243444 7 7 0 -1.950182 2.721876 -0.316306 8 7 0 -3.767393 3.465823 0.787322 9 7 0 8.635601 0.817439 -1.739838 10 6 0 -1.499673 -0.194230 -0.122514 11 6 0 -0.867842 -1.558430 0.270552 12 6 0 -1.360709 0.809224 1.041885 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773114 -2.485101 -0.938204 15 6 0 0.485776 -1.379700 0.890913 16 6 0 -3.928624 -0.755490 0.453840 17 6 0 -3.409844 -0.237399 -1.795165 18 6 0 2.648438 -0.944558 1.073027 19 6 0 -5.262027 -0.945812 0.152891 20 6 0 -4.739064 -0.419195 -2.150571 21 6 0 -3.254270 2.433125 1.428319 22 6 0 2.387831 -1.199262 2.391997 23 6 0 -5.642921 -0.770314 -1.165489 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938413 3.596710 -0.272062 26 6 0 5.117093 -0.566047 1.250326 27 6 0 4.007918 -0.215441 -0.858603 28 6 0 6.324077 -0.208092 0.682060 29 6 0 5.210717 0.143322 -1.437219 30 6 0 6.377859 0.149773 -0.668836 31 6 0 7.623587 0.518350 -1.260291 32 1 0 -1.528126 -1.995596 1.020880 33 1 0 -0.314375 1.100773 1.115749 34 1 0 -1.681932 0.381185 1.986592 35 1 0 -0.089571 -2.061826 -1.669580 36 1 0 -1.750887 -2.614210 -1.399428 37 1 0 -0.400412 -3.461581 -0.634103 38 1 0 -1.004130 1.236103 -1.314575 39 1 0 -2.679879 0.031739 -2.543819 40 1 0 -5.973355 -1.216745 0.917409 41 1 0 -5.075844 -0.292644 -3.168439 42 1 0 -3.625277 1.984728 2.334752 43 1 0 3.061752 -1.176715 3.230777 44 1 0 -3.056489 4.353960 -1.028617 45 1 0 5.093242 -0.849812 2.293108 46 1 0 3.098777 -0.222757 -1.441250 47 1 0 7.227967 -0.206502 1.273744 48 1 0 5.254324 0.419980 -2.480715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945826 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327357 8.662339 3.073589 4.833560 7 N 5.861038 4.480907 6.296028 2.843592 1.349866 8 N 7.011087 4.494417 5.887332 4.798608 2.184217 9 N 9.332586 12.795120 15.667413 9.445970 11.151685 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549699 2.879240 6.364108 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167454 6.369395 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982118 4.282707 16 C 5.203663 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914635 4.311616 5.638736 19 C 6.511295 2.334948 2.339200 4.848958 4.315498 20 C 7.345606 4.101551 2.349470 4.125807 4.594477 21 C 5.787856 3.381570 5.783221 4.211279 1.340071 22 C 1.711849 5.982551 10.096132 5.037035 5.778074 23 C 7.454657 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057439 5.101442 6.625308 25 C 6.977963 4.984496 6.169845 4.057932 2.082963 26 C 4.699758 8.691282 12.360060 6.455472 7.725946 27 C 4.959936 8.027145 10.980388 4.830901 6.755547 28 C 6.070184 9.959406 13.450744 7.374955 8.764893 29 C 6.275319 9.383544 12.189738 5.998220 7.919740 30 C 6.752022 10.275504 13.378080 7.182898 8.855955 31 C 8.175697 11.662257 14.629004 8.408535 10.105362 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250931 3.868825 7.398660 2.520906 2.072708 34 H 3.180734 2.292149 6.432469 3.337899 2.055079 35 H 4.378748 4.994746 6.932780 2.495476 5.172111 36 H 4.823059 3.999360 5.441053 3.070638 5.113314 37 H 3.908734 4.695668 7.048291 3.821493 5.900650 38 H 5.136585 4.527644 6.317994 0.971577 2.520435 39 H 6.388163 4.477819 4.487767 2.325220 3.903610 40 H 6.927739 2.574646 2.601779 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422148 42 H 5.646001 2.965587 5.842218 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066723 6.573451 44 H 7.932862 5.979212 6.582481 4.657575 3.120406 45 H 4.431690 8.663915 12.603858 6.943639 7.931493 46 H 4.881838 7.407792 10.055031 3.920866 6.127496 47 H 6.771005 10.814731 14.443662 8.405953 9.653422 48 H 7.094599 9.859487 12.301040 6.166424 8.256666 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849522 12.931926 0.000000 10 C 3.196127 2.957057 4.400721 10.313243 0.000000 11 C 2.477244 4.453861 5.823879 10.000092 1.553948 12 C 3.552288 2.418760 3.593668 10.376139 1.543390 13 C 4.629815 3.287475 4.147086 11.734616 1.526369 14 C 2.979510 5.374464 6.881617 10.003664 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497827 4.074240 4.237534 12.850917 2.558710 17 C 5.430627 3.615930 4.528901 12.091670 2.539366 18 C 1.375108 6.043202 7.790762 6.845652 4.381682 19 C 6.820589 4.963909 4.700954 14.136319 3.846561 20 C 6.765710 4.583527 4.966762 13.437992 3.828483 21 C 6.058530 2.197211 1.319333 12.410346 3.519472 22 C 2.308199 6.444268 7.888269 7.757175 4.737673 23 C 7.342039 5.152943 5.027518 14.378005 4.311168 24 C 2.445796 6.799582 8.708862 5.379373 5.489846 25 C 6.488024 1.320565 1.351530 11.993186 4.057531 26 C 3.731520 7.950544 9.767519 4.820271 6.767904 27 C 2.814650 6.664898 8.758780 4.822745 5.556602 28 C 4.861065 8.834297 10.739948 3.501492 7.865023 29 C 4.195753 7.693105 9.828227 3.503690 6.846292 30 C 5.051554 8.723317 10.772313 2.586546 7.903943 31 C 6.444538 9.869331 11.942979 1.159134 9.221506 32 H 3.318408 4.921457 5.907281 10.901196 2.133795 33 H 2.983576 2.711940 4.198173 9.398762 2.148315 34 H 3.947991 3.294561 3.911827 10.978528 2.193775 35 H 2.718305 5.308203 7.079381 9.188239 2.805301 36 H 4.009941 5.448549 6.768676 10.944004 2.747713 37 H 3.225485 6.382626 7.832364 10.058935 3.485065 38 H 3.771865 2.024618 4.126166 9.658185 1.926766 39 H 5.186274 3.568068 4.906335 11.371182 2.703085 40 H 7.562350 5.763741 5.177803 14.987343 4.705402 41 H 7.497676 5.195359 5.611254 13.830289 4.698547 42 H 6.360661 3.221403 2.146714 12.972816 3.912059 43 H 3.347149 7.273259 8.611670 7.729906 5.745993 44 H 7.220643 2.096426 2.142850 12.235922 4.891904 45 H 4.092252 8.317201 9.970103 5.620737 7.052060 46 H 2.429823 5.952172 8.106568 5.641594 4.783892 47 H 5.825496 9.764326 11.602608 3.480167 8.838630 48 H 4.822835 7.866911 10.067204 3.484237 7.180170 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061556 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169651 3.064035 1.389536 3.858314 4.479687 17 C 3.531867 3.652838 1.392085 3.569159 4.867825 18 C 3.658556 4.376070 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869316 5.811211 20 C 4.705960 4.807709 2.431211 4.633203 6.121450 21 C 4.792491 2.524273 3.430222 5.995458 5.367903 22 C 3.902427 4.461880 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508037 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625461 8.270999 6.570157 4.715962 27 C 5.181857 5.786531 6.988432 5.293010 4.101437 28 C 7.329150 7.760177 9.367131 7.627590 5.958358 29 C 6.539214 7.055000 8.251926 6.554682 5.483143 30 C 7.503372 7.952791 9.363884 7.625715 6.284007 31 C 8.874731 9.279127 10.659606 8.923511 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000031 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747317 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039499 3.415598 5.665204 6.461241 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750660 6.231088 5.504980 43 H 4.934606 5.319151 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785241 7.210738 7.007645 45 H 6.334619 6.780225 8.538498 6.894178 4.845171 46 H 4.521986 5.207491 6.144310 4.512515 3.688533 47 H 8.268991 8.651636 10.348437 8.608253 6.854202 48 H 6.997463 7.504591 8.500735 6.866502 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188885 6.810061 4.132193 4.811320 22 C 6.622008 7.215993 1.368383 7.974845 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707100 1.466545 9.218333 9.076056 25 C 4.522068 4.152407 7.324294 5.119988 4.785252 26 C 9.082690 9.060446 2.503789 10.443883 10.427440 27 C 8.062434 7.476685 2.472041 9.353525 8.844229 28 C 10.269839 10.044238 3.769025 11.621619 11.421972 29 C 9.376114 8.636385 3.748345 10.648616 9.991168 30 C 10.406896 9.859902 4.259134 11.720174 11.229660 31 C 11.747957 11.072211 5.686526 13.045302 12.430074 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454891 3.600482 5.440116 5.705876 34 H 2.947708 4.203572 4.619990 4.235618 5.206033 35 H 4.577526 3.790582 4.033221 5.596533 4.954531 36 H 3.410569 2.925402 5.315527 4.185851 3.783056 37 H 4.577644 4.560712 4.306412 5.530257 5.511778 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337461 4.694729 7.037910 4.003440 5.209366 43 H 7.533535 8.247664 2.209210 8.877611 9.507128 44 H 5.391176 4.668301 8.064577 5.860712 5.183903 45 H 9.207924 9.454709 2.733979 10.574561 10.798425 46 H 7.297913 6.518253 2.654315 8.542080 7.872324 47 H 11.200140 11.071683 4.642961 12.561959 12.449137 48 H 9.711842 8.716073 4.613208 10.926797 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763981 8.793900 0.000000 24 C 7.855549 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213777 8.082002 0.000000 26 C 8.894179 3.025433 11.029768 1.398347 9.194421 27 C 8.061282 3.762842 9.671646 1.398261 7.945315 28 C 9.963817 4.404580 12.121821 2.416876 10.058856 29 C 9.225535 4.943087 10.895413 2.416971 8.927026 30 C 10.118778 5.206622 12.066167 2.792830 9.941415 31 C 11.367619 6.610789 13.329286 4.220241 11.045757 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616619 3.878311 34 H 2.644687 4.384649 5.191435 5.897523 4.125514 35 H 6.310061 4.835075 5.723792 4.810864 6.487525 36 H 5.977617 5.788434 4.313074 6.336928 6.423138 37 H 6.866268 4.695707 5.916856 5.335833 7.509460 38 H 3.744257 5.583465 5.056315 5.568229 3.225019 39 H 4.677014 7.180483 3.364922 7.309981 4.235179 40 H 4.579957 8.490239 2.155678 9.945884 5.813353 41 H 5.646073 9.351302 2.135780 9.736810 5.299499 42 H 1.077184 6.804303 4.890075 8.198313 3.140979 43 H 7.494793 1.076210 9.760309 2.939979 8.429558 44 H 3.124942 8.495852 5.741650 8.693341 1.076915 45 H 9.011465 2.729678 11.279779 2.155525 9.532006 46 H 7.459848 4.019053 8.763170 2.137852 7.238991 47 H 10.810587 5.065863 13.112112 3.397103 10.963996 48 H 9.577550 5.880650 11.040678 3.397268 9.060391 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485268 8.364350 33 H 5.683066 4.930791 6.780137 6.161250 6.991076 34 H 6.904062 6.389482 8.132972 7.699849 8.489116 35 H 6.154068 4.566863 7.078235 5.745409 6.907989 36 H 7.641028 6.261822 8.679114 7.487946 8.616837 37 H 6.509842 5.479159 7.585263 6.717521 7.680367 38 H 6.877196 5.237891 7.731420 6.311381 7.489383 39 H 8.691700 6.901280 9.567394 7.968595 9.250519 40 H 11.114508 10.187376 12.340972 11.509888 12.527412 41 H 11.112884 9.373154 12.032941 10.440332 11.731627 42 H 9.171230 8.561770 10.321312 9.782296 10.604307 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808541 8.415115 10.570418 9.286717 10.334968 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306385 3.327115 0.000000 34 H 9.856661 2.570086 1.773806 0.000000 35 H 8.143564 3.051623 4.220263 4.676698 0.000000 36 H 9.884991 2.508027 4.710709 4.521314 1.771463 37 H 8.978670 2.481899 4.887172 4.824644 1.768657 38 H 8.657691 4.021543 2.529931 3.476781 3.440753 39 H 10.394501 4.259543 4.486745 4.652165 3.443399 40 H 13.879113 4.514131 6.118356 4.702430 6.482714 41 H 12.867567 5.747760 6.554958 6.208626 5.499045 42 H 11.900065 4.686927 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588957 5.145638 5.893026 44 H 11.350313 6.844939 4.764527 5.173377 7.097587 45 H 4.571779 6.839145 5.867988 6.892917 6.635769 46 H 4.588670 5.532927 4.465376 5.913546 3.687801 47 H 2.665194 8.940579 7.656425 8.957669 8.102576 48 H 2.666931 8.006111 6.663966 8.250454 5.947648 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784950 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014966 6.205173 5.974230 4.938198 0.000000 41 H 4.424298 6.190693 4.727868 2.497203 4.284116 42 H 6.213507 6.991147 4.555045 5.339326 4.215657 43 H 6.831301 5.669610 6.558453 8.232414 9.326652 44 H 7.099119 8.263962 3.743659 4.595570 6.582392 45 H 7.974336 6.750566 7.385416 9.197522 11.157812 46 H 5.407406 4.835885 4.356393 5.888403 9.426286 47 H 9.672782 8.510439 8.749166 10.620543 13.244714 48 H 7.710284 7.102994 6.418269 7.943946 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129901 0.000000 43 H 10.389996 7.450768 0.000000 44 H 5.499779 4.153195 9.282439 0.000000 45 H 11.556351 9.167821 2.261204 10.224051 0.000000 46 H 8.355387 8.021476 4.768568 7.681400 4.279781 47 H 13.081443 11.122955 4.704108 11.483410 2.451530 48 H 10.377532 10.221764 6.322812 9.308834 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694836702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296507315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2219 2024. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000471 -0.000003721 -0.000002040 2 9 0.000000233 -0.000003761 -0.000001479 3 9 0.000000378 -0.000000417 -0.000001678 4 8 -0.000000004 0.000001354 0.000000483 5 7 -0.000001062 -0.000001922 0.000003042 6 7 0.000000285 0.000000145 -0.000001304 7 7 -0.000000985 -0.000000293 0.000003920 8 7 -0.000001421 -0.000002684 0.000004874 9 7 -0.000000270 0.000005629 0.000001962 10 6 0.000000051 -0.000000394 -0.000000261 11 6 0.000000464 -0.000000714 -0.000002129 12 6 -0.000000445 -0.000001975 0.000001217 13 6 0.000000075 -0.000000463 -0.000000536 14 6 0.000000946 0.000001108 -0.000003417 15 6 0.000000426 -0.000000863 -0.000001835 16 6 0.000000222 -0.000002070 -0.000001213 17 6 0.000000233 0.000001322 -0.000000359 18 6 0.000000232 -0.000000694 -0.000001077 19 6 0.000000320 -0.000002144 -0.000001591 20 6 0.000000251 0.000001339 -0.000000790 21 6 -0.000000892 -0.000003206 0.000003349 22 6 0.000000138 -0.000002353 -0.000001262 23 6 0.000000313 -0.000000435 -0.000001140 24 6 0.000000180 0.000000734 -0.000000449 25 6 -0.000001301 -0.000000547 0.000005137 26 6 0.000000103 0.000000115 -0.000000286 27 6 0.000000094 0.000002666 0.000000099 28 6 -0.000000016 0.000001358 0.000000228 29 6 0.000000052 0.000003966 0.000000722 30 6 -0.000000040 0.000003298 0.000000831 31 6 -0.000000129 0.000004594 0.000001290 32 1 0.000000628 -0.000002024 -0.000002789 33 1 -0.000000468 -0.000001737 0.000001732 34 1 -0.000000356 -0.000003420 0.000000571 35 1 0.000000816 0.000002347 -0.000002789 36 1 0.000001006 0.000001368 -0.000003695 37 1 0.000001264 0.000000756 -0.000004815 38 1 -0.000000413 0.000001574 0.000001819 39 1 0.000000123 0.000002662 0.000000010 40 1 0.000000372 -0.000003498 -0.000001999 41 1 0.000000261 0.000002676 -0.000000642 42 1 -0.000000897 -0.000004637 0.000002681 43 1 0.000000168 -0.000003478 -0.000001321 44 1 -0.000001573 0.000000367 0.000006154 45 1 0.000000121 -0.000001395 -0.000000712 46 1 0.000000125 0.000003179 0.000000039 47 1 -0.000000047 0.000000834 0.000000345 48 1 -0.000000031 0.000005453 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006154 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000050 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= 6.32D-11 DEPred=-9.95D-12 R=-6.35D+00 Trust test=-6.35D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.69308251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00543 0.00000 0.00000 0.00001 0.00001 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 -0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 -0.00000 0.00000 -0.00001 -0.00001 1.05722 D12 3.12678 -0.00000 0.00000 -0.00001 -0.00001 3.12677 D13 1.96304 -0.00000 0.00000 -0.00001 -0.00001 1.96303 D14 -2.24692 0.00000 0.00000 -0.00001 -0.00001 -2.24693 D15 -0.17737 -0.00000 0.00000 -0.00001 -0.00001 -0.17738 D16 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02223 D17 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D18 -3.01438 0.00000 0.00000 0.00000 0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01792 -0.00000 0.00000 -0.00000 -0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 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D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.531802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591609 2.605003 2 9 0 -3.552945 -0.920467 1.743591 3 9 0 -6.929920 -0.948428 -1.487241 4 8 0 -0.781895 0.294418 -1.226484 5 7 0 -2.161061 1.985835 0.795438 6 7 0 1.557126 -1.052894 0.243441 7 7 0 -1.950194 2.721891 -0.316270 8 7 0 -3.767426 3.465811 0.787341 9 7 0 8.635618 0.817384 -1.739857 10 6 0 -1.499675 -0.194218 -0.122505 11 6 0 -0.867838 -1.558418 0.270553 12 6 0 -1.360727 0.809225 1.041904 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773108 -2.485082 -0.938210 15 6 0 0.485781 -1.379686 0.890912 16 6 0 -3.928624 -0.755503 0.453830 17 6 0 -3.409838 -0.237381 -1.795167 18 6 0 2.648444 -0.944547 1.073024 19 6 0 -5.262024 -0.945831 0.152873 20 6 0 -4.739056 -0.419182 -2.150580 21 6 0 -3.254305 2.433108 1.428332 22 6 0 2.387835 -1.199241 2.391996 23 6 0 -5.642914 -0.770320 -1.165506 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938431 3.596719 -0.272029 26 6 0 5.117092 -0.565998 1.250332 27 6 0 4.007935 -0.215500 -0.858624 28 6 0 6.324078 -0.208058 0.682062 29 6 0 5.210737 0.143249 -1.437244 30 6 0 6.377871 0.149746 -0.668850 31 6 0 7.623601 0.518307 -1.260309 32 1 0 -1.528119 -1.995592 1.020879 33 1 0 -0.314395 1.100779 1.115782 34 1 0 -1.681958 0.381176 1.986604 35 1 0 -0.089569 -2.061798 -1.669584 36 1 0 -1.750881 -2.614193 -1.399431 37 1 0 -0.400400 -3.461561 -0.634115 38 1 0 -1.004129 1.236128 -1.314550 39 1 0 -2.679871 0.031771 -2.543814 40 1 0 -5.973354 -1.216778 0.917384 41 1 0 -5.075831 -0.292621 -3.168449 42 1 0 -3.625322 1.984697 2.334754 43 1 0 3.061756 -1.176694 3.230776 44 1 0 -3.056501 4.353978 -1.028575 45 1 0 5.093234 -0.849712 2.293128 46 1 0 3.098801 -0.222852 -1.441280 47 1 0 7.227962 -0.206430 1.273756 48 1 0 5.254351 0.419859 -2.480752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532005 4.239812 6.277808 0.000000 5 N 4.945820 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327364 8.662339 3.073589 4.833579 7 N 5.861026 4.480916 6.296038 2.843596 1.349866 8 N 7.011085 4.494424 5.887325 4.798606 2.184217 9 N 9.332587 12.795140 15.667415 9.445984 11.151739 10 C 3.792994 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341196 2.383591 3.809154 12 C 3.549694 2.879239 6.364105 2.397011 1.444192 13 C 4.968302 2.362241 4.123332 2.410545 2.824994 14 C 3.953193 4.167442 6.369387 2.794423 4.992098 15 C 1.745063 4.153221 7.799629 2.982113 4.282712 16 C 5.203668 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237585 9.914637 4.311612 5.638753 19 C 6.511301 2.334947 2.339200 4.848959 4.315499 20 C 7.345609 4.101550 2.349470 4.125809 4.594473 21 C 5.787857 3.381573 5.783208 4.211277 1.340071 22 C 1.711849 5.982559 10.096136 5.037024 5.778076 23 C 7.454662 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607281 11.057440 5.101443 6.625336 25 C 6.977954 4.984507 6.169853 4.057933 2.082963 26 C 4.699758 8.691288 12.360059 6.455462 7.725949 27 C 4.959938 8.027167 10.980393 4.830922 6.755613 28 C 6.070184 9.959415 13.450743 7.374950 8.764908 29 C 6.275320 9.383566 12.189742 5.998242 7.919810 30 C 6.752024 10.275521 13.378081 7.182906 8.856000 31 C 8.175698 11.662276 14.629006 8.408546 10.105412 32 H 2.792025 2.403773 6.047038 3.294182 4.037722 33 H 3.250915 3.868822 7.398659 2.520910 2.072708 34 H 3.180739 2.292143 6.432461 3.337900 2.055078 35 H 4.378751 4.994735 6.932767 2.495477 5.172112 36 H 4.823061 3.999342 5.441042 3.070645 5.113311 37 H 3.908741 4.695656 7.048283 3.821494 5.900650 38 H 5.136572 4.527647 6.317999 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325221 3.903605 40 H 6.927746 2.574645 2.601779 5.816454 4.980480 41 H 8.293887 5.180879 2.587313 4.749077 5.422144 42 H 5.646009 2.965583 5.842194 4.860507 2.124512 43 H 2.444681 6.784662 11.051940 6.066712 6.573452 44 H 7.932851 5.979225 6.582496 4.657577 3.120407 45 H 4.431690 8.663914 12.603856 6.943620 7.931469 46 H 4.881841 7.407820 10.055039 3.920906 6.127589 47 H 6.771004 10.814737 14.443659 8.405942 9.653422 48 H 7.094601 9.859514 12.301047 6.166457 8.256757 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004668 2.252489 0.000000 9 N 7.585280 10.849570 12.931991 0.000000 10 C 3.196134 2.957061 4.400719 10.313260 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553948 12 C 3.552309 2.418760 3.593668 10.376184 1.543390 13 C 4.629818 3.287483 4.147082 11.734628 1.526369 14 C 2.979504 5.374468 6.881612 10.003651 2.537977 15 C 1.293751 4.920792 6.448204 8.841262 2.524754 16 C 5.497832 4.074250 4.237535 12.850931 2.558710 17 C 5.430627 3.615936 4.528890 12.091675 2.539367 18 C 1.375108 6.043209 7.790780 6.845653 4.381686 19 C 6.820592 4.963921 4.700953 14.136330 3.846560 20 C 6.765710 4.583535 4.966751 13.437994 3.828483 21 C 6.058551 2.197211 1.319333 12.410409 3.519469 22 C 2.308199 6.444259 7.888274 7.757176 4.737671 23 C 7.342040 5.152953 5.027511 14.378010 4.311168 24 C 2.445797 6.799600 8.708892 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993241 4.057533 26 C 3.731522 7.950533 9.767523 4.820270 6.767903 27 C 2.814648 6.664962 8.758852 4.822746 5.556626 28 C 4.861067 8.834299 10.739965 3.501491 7.865026 29 C 4.195752 7.693172 9.828306 3.503691 6.846316 30 C 5.051555 8.723354 10.772364 2.586546 7.903957 31 C 6.444538 9.869374 11.943038 1.159134 9.221522 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983602 2.711939 4.198174 9.398816 2.148316 34 H 3.948016 3.294560 3.911826 10.978577 2.193774 35 H 2.718300 5.308208 7.079377 9.188227 2.805300 36 H 4.009936 5.448556 6.768668 10.943992 2.747712 37 H 3.225475 6.382630 7.832361 10.058910 3.485065 38 H 3.771868 2.024622 4.126165 9.658207 1.926766 39 H 5.186273 3.568071 4.906322 11.371184 2.703085 40 H 7.562353 5.763753 5.177806 14.987355 4.705402 41 H 7.497675 5.195365 5.611239 13.830287 4.698548 42 H 6.360684 3.221403 2.146713 12.972884 3.912054 43 H 3.347149 7.273248 8.611675 7.729908 5.745990 44 H 7.220654 2.096426 2.142850 12.235975 4.891907 45 H 4.092257 8.317162 9.970077 5.620735 7.052050 46 H 2.429819 5.952269 8.106667 5.641594 4.783928 47 H 5.825498 9.764311 11.602607 3.480166 8.838627 48 H 4.822832 7.867007 10.067309 3.484239 7.180202 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064033 1.389536 3.858303 4.479689 17 C 3.531869 3.652836 1.392085 3.569157 4.867825 18 C 3.658556 4.376087 5.854066 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869304 5.811213 20 C 4.705961 4.807707 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430215 5.995452 5.367910 22 C 3.902427 4.461884 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167890 6.493156 24 C 4.915216 5.508063 6.981464 5.285539 3.572003 25 C 5.581862 3.462035 4.001979 6.490047 6.151606 26 C 6.145262 6.625468 8.270997 6.570163 4.715964 27 C 5.181856 5.786588 6.988448 5.292986 4.101436 28 C 7.329152 7.760192 9.367132 7.627592 5.958360 29 C 6.539213 7.055058 8.251942 6.554658 5.483142 30 C 7.503372 7.952830 9.363893 7.625704 6.284008 31 C 8.874732 9.279169 10.659616 8.923498 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893525 4.194756 3.000044 35 H 2.150169 4.148588 3.528797 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215683 2.421215 2.687096 3.747320 3.731807 39 H 3.705783 3.898968 2.123131 3.542353 4.879642 40 H 5.157655 5.039496 3.415598 5.665191 6.461243 41 H 5.579981 5.722162 3.413909 5.319237 6.970771 42 H 4.941488 2.860346 3.750648 6.231078 5.504990 43 H 4.934606 5.319153 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007645 45 H 6.334623 6.780210 8.538490 6.894196 4.845174 46 H 4.521983 5.207569 6.144334 4.512476 3.688531 47 H 8.268993 8.651641 10.348434 8.608261 6.854203 48 H 6.997461 7.504664 8.500757 6.866468 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188872 6.810083 4.132186 4.811305 22 C 6.622012 7.215991 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707100 1.466546 9.218339 9.076055 25 C 4.522078 4.152409 7.324304 5.119999 4.785255 26 C 9.082693 9.060441 2.503790 10.443885 10.427435 27 C 8.062450 7.476694 2.472041 9.353537 8.844234 28 C 10.269843 10.044234 3.769026 11.621623 11.421968 29 C 9.376131 8.636394 3.748345 10.648628 9.991173 30 C 10.406908 9.859904 4.259135 11.720183 11.229660 31 C 11.747969 11.072214 5.686526 13.045311 12.430075 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116626 4.454892 3.600501 5.440114 5.705876 34 H 2.947701 4.203567 4.620016 4.235610 5.206027 35 H 4.577514 3.790575 4.033219 5.596519 4.954520 36 H 3.410553 2.925402 5.315525 4.185834 3.783052 37 H 4.577634 4.560712 4.306406 5.530247 5.511775 38 H 3.955557 2.861758 4.878232 5.004393 4.169973 39 H 3.341415 1.079707 6.513498 3.859449 2.144349 40 H 2.146760 3.858597 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337448 4.694710 7.037938 4.003423 5.209343 43 H 7.533541 8.247662 2.209210 8.877618 9.507127 44 H 5.391189 4.668307 8.064582 5.860728 5.183911 45 H 9.207921 9.454700 2.733980 10.574560 10.798418 46 H 7.297935 6.518268 2.654316 8.542097 7.872334 47 H 11.200141 11.071677 4.642962 12.561960 12.449130 48 H 9.711863 8.716087 4.613208 10.926813 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855583 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213785 8.082023 0.000000 26 C 8.894189 3.025432 11.029766 1.398348 9.194413 27 C 8.061353 3.762844 9.671654 1.398261 7.945382 28 C 9.963839 4.404580 12.121821 2.416876 10.058861 29 C 9.225611 4.943089 10.895420 2.416971 8.927100 30 C 10.118830 5.206624 12.066170 2.792830 9.941457 31 C 11.367678 6.610791 13.329290 4.220241 11.045806 32 H 4.770651 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771057 6.090845 4.616652 3.878310 34 H 2.644686 4.384664 5.191427 5.897557 4.125513 35 H 6.310057 4.835077 5.723780 4.810858 6.487525 36 H 5.977606 5.788435 4.313063 6.336923 6.423140 37 H 6.866264 4.695710 5.916849 5.335821 7.509462 38 H 3.744256 5.583452 5.056320 5.568233 3.225021 39 H 4.677001 7.180478 3.364923 7.309978 4.235175 40 H 4.579953 8.490246 2.155678 9.945891 5.813365 41 H 5.646056 9.351301 2.135780 9.736807 5.299499 42 H 1.077184 6.804322 4.890052 8.198352 3.140979 43 H 7.494804 1.076210 9.760313 2.939980 8.429551 44 H 3.124942 8.495843 5.741664 8.693358 1.076915 45 H 9.011447 2.729676 11.279775 2.155525 9.531968 46 H 7.459942 4.019057 8.763181 2.137852 7.239090 47 H 10.810595 5.065862 13.112109 3.397103 10.963983 48 H 9.577648 5.880653 11.040688 3.397268 9.060495 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364349 33 H 5.683072 4.930863 6.780155 6.161322 6.991124 34 H 6.904079 6.389540 8.132997 7.699908 8.489160 35 H 6.154075 4.566838 7.078238 5.745385 6.907979 36 H 7.641034 6.261801 8.679116 7.487926 8.616827 37 H 6.509850 5.479118 7.585263 6.717479 7.680345 38 H 6.877182 5.237927 7.731413 6.311418 7.489398 39 H 8.691692 6.901287 9.567387 7.968602 9.250519 40 H 11.114511 10.187389 12.340978 11.509902 12.527422 41 H 11.112877 9.373156 12.032935 10.440332 11.731623 42 H 9.171249 8.561842 10.321343 9.782373 10.604365 43 H 2.918821 4.306081 4.251699 5.305730 5.288019 44 H 9.808527 8.415181 10.570417 9.286790 10.335006 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306436 3.327108 0.000000 34 H 9.856707 2.570081 1.773806 0.000000 35 H 8.143552 3.051623 4.220273 4.676701 0.000000 36 H 9.884980 2.508026 4.710712 4.521307 1.771463 37 H 8.978645 2.481899 4.887176 4.824643 1.768657 38 H 8.657710 4.021543 2.529934 3.476782 3.440754 39 H 10.394501 4.259550 4.486747 4.652161 3.443396 40 H 13.879124 4.514130 6.118354 4.702422 6.482700 41 H 12.867564 5.747768 6.554958 6.208619 5.499036 42 H 11.900128 4.686920 3.637229 2.543453 6.701521 43 H 6.622183 5.159572 4.588952 5.145652 5.893028 44 H 11.350360 6.844943 4.764526 5.173377 7.097588 45 H 4.571778 6.839151 5.867965 6.892914 6.635788 46 H 4.588670 5.532922 4.465476 5.913619 3.687756 47 H 2.665194 8.940582 7.656429 8.957684 8.102585 48 H 2.666931 8.006106 6.664057 8.250524 5.947613 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028821 4.587626 2.402015 0.000000 40 H 5.014946 6.205160 5.974234 4.938198 0.000000 41 H 4.424298 6.190694 4.727872 2.497203 4.284116 42 H 6.213489 6.991139 4.555043 5.339308 4.215642 43 H 6.831302 5.669613 6.558439 8.232408 9.326660 44 H 7.099125 8.263965 3.743661 4.595570 6.582409 45 H 7.974353 6.750594 7.385385 9.197510 11.157813 46 H 5.407372 4.835820 4.356457 5.888417 9.426303 47 H 9.672790 8.510449 8.749150 10.620533 13.244717 48 H 7.710253 7.102936 6.418326 7.943958 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389994 7.450789 0.000000 44 H 5.499785 4.153195 9.282428 0.000000 45 H 11.556343 9.167814 2.261195 10.224005 0.000000 46 H 8.355393 8.021566 4.768574 7.681499 4.279781 47 H 13.081435 11.122972 4.704106 11.483389 2.451529 48 H 10.377535 10.221859 6.322817 9.308941 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685251598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286922283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1447 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 -0.000003105 -0.000002108 2 9 0.000000116 -0.000003837 -0.000001301 3 9 0.000000441 -0.000000414 -0.000001631 4 8 -0.000000138 0.000001592 0.000000578 5 7 -0.000000568 -0.000001940 0.000002670 6 7 0.000000377 0.000000321 -0.000001194 7 7 -0.000001011 -0.000000236 0.000003895 8 7 -0.000001269 -0.000002313 0.000004874 9 7 -0.000000176 0.000005666 0.000001809 10 6 0.000000019 -0.000000357 -0.000000162 11 6 0.000000566 -0.000000702 -0.000002143 12 6 -0.000000352 -0.000002008 0.000001229 13 6 0.000000210 -0.000000317 -0.000000697 14 6 0.000000920 0.000000996 -0.000003487 15 6 0.000000395 -0.000001397 -0.000001713 16 6 0.000000176 -0.000002119 -0.000001152 17 6 0.000000096 0.000001305 -0.000000460 18 6 0.000000215 -0.000000400 -0.000000965 19 6 0.000000287 -0.000002152 -0.000001483 20 6 0.000000252 0.000001331 -0.000000720 21 6 -0.000001187 -0.000003275 0.000003481 22 6 0.000000368 -0.000002802 -0.000001542 23 6 0.000000319 -0.000000370 -0.000001519 24 6 0.000000107 0.000000757 -0.000000349 25 6 -0.000001426 -0.000000852 0.000005052 26 6 0.000000064 0.000000052 -0.000000340 27 6 0.000000093 0.000002726 0.000000118 28 6 0.000000001 0.000001326 0.000000333 29 6 -0.000000051 0.000003952 0.000000677 30 6 -0.000000062 0.000003285 0.000000729 31 6 -0.000000165 0.000004598 0.000001534 32 1 0.000000619 -0.000002014 -0.000002807 33 1 -0.000000574 -0.000001678 0.000001677 34 1 -0.000000246 -0.000003497 0.000000599 35 1 0.000000835 0.000002354 -0.000002805 36 1 0.000001018 0.000001342 -0.000003698 37 1 0.000001278 0.000000760 -0.000004822 38 1 -0.000000401 0.000001435 0.000001899 39 1 0.000000110 0.000002642 0.000000037 40 1 0.000000314 -0.000003507 -0.000001956 41 1 0.000000296 0.000002657 -0.000000551 42 1 -0.000000941 -0.000004697 0.000002817 43 1 0.000000193 -0.000003521 -0.000001330 44 1 -0.000001556 0.000000330 0.000006195 45 1 0.000000117 -0.000001430 -0.000000741 46 1 0.000000151 0.000003208 0.000000044 47 1 -0.000000048 0.000000822 0.000000329 48 1 -0.000000029 0.000005483 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000059 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= -1.82D-12 DEPred=-1.53D-11 R= 1.19D-01 Trust test= 1.19D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.36306659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 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D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.696516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735224 -1.591625 2.605002 2 9 0 -3.552940 -0.920443 1.743601 3 9 0 -6.929931 -0.948416 -1.487214 4 8 0 -0.781898 0.294393 -1.226503 5 7 0 -2.161038 1.985835 0.795414 6 7 0 1.557120 -1.052901 0.243443 7 7 0 -1.950184 2.721875 -0.316307 8 7 0 -3.767391 3.465824 0.787324 9 7 0 8.635602 0.817438 -1.739837 10 6 0 -1.499673 -0.194230 -0.122515 11 6 0 -0.867842 -1.558430 0.270551 12 6 0 -1.360709 0.809223 1.041884 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773113 -2.485101 -0.938206 15 6 0 0.485776 -1.379700 0.890912 16 6 0 -3.928624 -0.755491 0.453840 17 6 0 -3.409845 -0.237399 -1.795165 18 6 0 2.648438 -0.944557 1.073026 19 6 0 -5.262027 -0.945813 0.152892 20 6 0 -4.739066 -0.419194 -2.150570 21 6 0 -3.254268 2.433125 1.428321 22 6 0 2.387831 -1.199262 2.391997 23 6 0 -5.642922 -0.770314 -1.165488 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938414 3.596709 -0.272062 26 6 0 5.117092 -0.566044 1.250327 27 6 0 4.007918 -0.215443 -0.858603 28 6 0 6.324076 -0.208090 0.682061 29 6 0 5.210718 0.143320 -1.437219 30 6 0 6.377860 0.149772 -0.668835 31 6 0 7.623588 0.518349 -1.260290 32 1 0 -1.528126 -1.995597 1.020879 33 1 0 -0.314374 1.100773 1.115747 34 1 0 -1.681930 0.381185 1.986591 35 1 0 -0.089571 -2.061825 -1.669581 36 1 0 -1.750886 -2.614210 -1.399430 37 1 0 -0.400411 -3.461580 -0.634105 38 1 0 -1.004131 1.236103 -1.314576 39 1 0 -2.679880 0.031740 -2.543819 40 1 0 -5.973355 -1.216745 0.917410 41 1 0 -5.075845 -0.292643 -3.168439 42 1 0 -3.625273 1.984729 2.334755 43 1 0 3.061751 -1.176715 3.230776 44 1 0 -3.056491 4.353959 -1.028617 45 1 0 5.093241 -0.849808 2.293110 46 1 0 3.098778 -0.222761 -1.441251 47 1 0 7.227965 -0.206498 1.273746 48 1 0 5.254326 0.419976 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945823 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327357 8.662340 3.073589 4.833559 7 N 5.861036 4.480907 6.296026 2.843592 1.349866 8 N 7.011083 4.494418 5.887334 4.798609 2.184217 9 N 9.332586 12.795120 15.667414 9.445972 11.151685 10 C 3.792997 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549697 2.879241 6.364108 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167455 6.369397 2.794420 4.992099 15 C 1.745062 4.153218 7.799628 2.982118 4.282706 16 C 5.203662 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914636 4.311617 5.638735 19 C 6.511293 2.334947 2.339200 4.848958 4.315498 20 C 7.345605 4.101551 2.349470 4.125807 4.594477 21 C 5.787853 3.381571 5.783223 4.211280 1.340071 22 C 1.711849 5.982550 10.096132 5.037035 5.778073 23 C 7.454656 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057440 5.101443 6.625307 25 C 6.977960 4.984496 6.169844 4.057932 2.082963 26 C 4.699758 8.691281 12.360061 6.455472 7.725944 27 C 4.959936 8.027146 10.980389 4.830903 6.755548 28 C 6.070184 9.959405 13.450745 7.374956 8.764891 29 C 6.275319 9.383544 12.189739 5.998222 7.919741 30 C 6.752022 10.275504 13.378081 7.182899 8.855955 31 C 8.175697 11.662258 14.629006 8.408537 10.105362 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250930 3.868826 7.398660 2.520905 2.072708 34 H 3.180731 2.292150 6.432470 3.337899 2.055079 35 H 4.378748 4.994746 6.932782 2.495476 5.172111 36 H 4.823059 3.999361 5.441055 3.070638 5.113314 37 H 3.908736 4.695669 7.048292 3.821493 5.900650 38 H 5.136584 4.527645 6.317993 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325219 3.903609 40 H 6.927737 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422148 42 H 5.645997 2.965589 5.842221 4.860512 2.124513 43 H 2.444682 6.784652 11.051935 6.066724 6.573450 44 H 7.932860 5.979211 6.582479 4.657575 3.120406 45 H 4.431690 8.663913 12.603858 6.943639 7.931490 46 H 4.881838 7.407793 10.055033 3.920869 6.127499 47 H 6.771005 10.814730 14.443662 8.405953 9.653420 48 H 7.094599 9.859488 12.301043 6.166427 8.256668 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585279 10.849524 12.931927 0.000000 10 C 3.196127 2.957056 4.400721 10.313244 0.000000 11 C 2.477244 4.453860 5.823879 10.000092 1.553948 12 C 3.552287 2.418760 3.593668 10.376139 1.543390 13 C 4.629815 3.287473 4.147087 11.734618 1.526369 14 C 2.979510 5.374463 6.881618 10.003664 2.537978 15 C 1.293751 4.920792 6.448198 8.841262 2.524754 16 C 5.497828 4.074239 4.237535 12.850917 2.558711 17 C 5.430628 3.615928 4.528902 12.091672 2.539366 18 C 1.375108 6.043202 7.790761 6.845652 4.381682 19 C 6.820589 4.963908 4.700955 14.136320 3.846561 20 C 6.765711 4.583525 4.966764 13.437994 3.828483 21 C 6.058529 2.197211 1.319333 12.410345 3.519472 22 C 2.308199 6.444268 7.888267 7.757175 4.737673 23 C 7.342040 5.152941 5.027519 14.378006 4.311169 24 C 2.445796 6.799583 8.708861 5.379373 5.489846 25 C 6.488024 1.320565 1.351530 11.993188 4.057531 26 C 3.731520 7.950543 9.767516 4.820271 6.767904 27 C 2.814650 6.664901 8.758781 4.822745 5.556603 28 C 4.861065 8.834297 10.739946 3.501492 7.865023 29 C 4.195753 7.693107 9.828228 3.503690 6.846294 30 C 5.051554 8.723319 10.772312 2.586546 7.903944 31 C 6.444538 9.869333 11.942979 1.159134 9.221507 32 H 3.318408 4.921457 5.907281 10.901196 2.133795 33 H 2.983575 2.711941 4.198173 9.398761 2.148315 34 H 3.947989 3.294561 3.911827 10.978527 2.193775 35 H 2.718305 5.308203 7.079382 9.188239 2.805301 36 H 4.009941 5.448548 6.768678 10.944004 2.747713 37 H 3.225485 6.382625 7.832365 10.058935 3.485065 38 H 3.771866 2.024617 4.126166 9.658186 1.926765 39 H 5.186275 3.568066 4.906336 11.371184 2.703085 40 H 7.562350 5.763740 5.177804 14.987344 4.705403 41 H 7.497677 5.195357 5.611255 13.830291 4.698547 42 H 6.360659 3.221403 2.146714 12.972814 3.912060 43 H 3.347149 7.273259 8.611667 7.729906 5.745992 44 H 7.220643 2.096426 2.142850 12.235925 4.891904 45 H 4.092252 8.317199 9.970099 5.620737 7.052059 46 H 2.429823 5.952176 8.106571 5.641594 4.783893 47 H 5.825496 9.764326 11.602604 3.480168 8.838629 48 H 4.822835 7.866915 10.067207 3.484237 7.180171 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514977 2.525093 0.000000 14 C 1.526037 3.888265 3.061557 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169652 3.064036 1.389536 3.858315 4.479687 17 C 3.531868 3.652838 1.392085 3.569160 4.867826 18 C 3.658556 4.376068 5.854063 4.257387 2.213509 19 C 4.438244 4.369295 2.442852 4.869317 5.811211 20 C 4.705960 4.807710 2.431211 4.633204 6.121450 21 C 4.792491 2.524273 3.430223 5.995459 5.367902 22 C 3.902427 4.461879 6.132112 4.768144 2.429738 23 C 5.048239 5.069988 2.784825 5.167900 6.493155 24 C 4.915216 5.508035 6.981460 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625459 8.270998 6.570158 4.715962 27 C 5.181857 5.786532 6.988433 5.293010 4.101437 28 C 7.329150 7.760175 9.367131 7.627591 5.958358 29 C 6.539214 7.055000 8.251928 6.554682 5.483143 30 C 7.503372 7.952790 9.363885 7.625716 6.284007 31 C 8.874732 9.279127 10.659607 8.923511 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893530 4.194757 3.000030 35 H 2.150169 4.148585 3.528806 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731812 39 H 3.705780 3.898969 2.123131 3.542350 4.879643 40 H 5.157659 5.039499 3.415598 5.665205 6.461241 41 H 5.579979 5.722165 3.413909 5.319240 6.970771 42 H 4.941492 2.860346 3.750663 6.231089 5.504979 43 H 4.934606 5.319150 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785240 7.210737 7.007645 45 H 6.334619 6.780222 8.538497 6.894179 4.845171 46 H 4.521986 5.207492 6.144312 4.512514 3.688533 47 H 8.268991 8.651634 10.348437 8.608254 6.854202 48 H 6.997463 7.504592 8.500737 6.866501 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188886 6.810059 4.132195 4.811321 22 C 6.622007 7.215993 1.368383 7.974845 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707101 1.466545 9.218333 9.076056 25 C 4.522067 4.152406 7.324294 5.119987 4.785251 26 C 9.082690 9.060446 2.503789 10.443883 10.427440 27 C 8.062435 7.476687 2.472041 9.353526 8.844231 28 C 10.269839 10.044239 3.769025 11.621619 11.421973 29 C 9.376115 8.636387 3.748345 10.648617 9.991171 30 C 10.406897 9.859903 4.259134 11.720175 11.229661 31 C 11.747957 11.072213 5.686526 13.045303 12.430076 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116629 4.454891 3.600480 5.440116 5.705876 34 H 2.947709 4.203572 4.619987 4.235619 5.206034 35 H 4.577527 3.790584 4.033222 5.596534 4.954532 36 H 3.410570 2.925403 5.315528 4.185852 3.783057 37 H 4.577645 4.560713 4.306412 5.530258 5.511779 38 H 3.955553 2.861754 4.878236 5.004388 4.169968 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390063 1.079579 42 H 3.337464 4.694731 7.037907 4.003444 5.209369 43 H 7.533535 8.247664 2.209210 8.877610 9.507127 44 H 5.391175 4.668300 8.064577 5.860710 5.183901 45 H 9.207923 9.454709 2.733979 10.574560 10.798425 46 H 7.297914 6.518255 2.654315 8.542082 7.872326 47 H 11.200139 11.071684 4.642961 12.561959 12.449137 48 H 9.711843 8.716076 4.613208 10.926799 10.033996 21 22 23 24 25 21 C 0.000000 22 C 6.779099 0.000000 23 C 4.763983 8.793900 0.000000 24 C 7.855547 2.533939 9.729633 0.000000 25 C 2.084465 7.646400 5.213776 8.082002 0.000000 26 C 8.894176 3.025432 11.029768 1.398347 9.194420 27 C 8.061283 3.762842 9.671648 1.398261 7.945317 28 C 9.963814 4.404580 12.121822 2.416876 10.058855 29 C 9.225536 4.943087 10.895415 2.416971 8.927029 30 C 10.118777 5.206622 12.066168 2.792830 9.941416 31 C 11.367618 6.610789 13.329288 4.220241 11.045758 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242813 3.771059 6.090847 4.616618 3.878311 34 H 2.644687 4.384646 5.191436 5.897520 4.125514 35 H 6.310062 4.835075 5.723794 4.810864 6.487525 36 H 5.977618 5.788434 4.313076 6.336928 6.423138 37 H 6.866269 4.695708 5.916857 5.335833 7.509460 38 H 3.744257 5.583465 5.056315 5.568230 3.225019 39 H 4.677015 7.180483 3.364922 7.309982 4.235178 40 H 4.579959 8.490238 2.155678 9.945884 5.813352 41 H 5.646074 9.351303 2.135780 9.736811 5.299497 42 H 1.077184 6.804300 4.890078 8.198310 3.140979 43 H 7.494791 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495852 5.741648 8.693342 1.076915 45 H 9.011460 2.729678 11.279779 2.155525 9.532004 46 H 7.459850 4.019053 8.763172 2.137852 7.238995 47 H 10.810584 5.065863 13.112112 3.397103 10.963995 48 H 9.577552 5.880650 11.040680 3.397268 9.060396 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111399 8.060215 7.485268 8.364350 33 H 5.683064 4.930791 6.780135 6.161250 6.991075 34 H 6.904059 6.389482 8.132969 7.699848 8.489114 35 H 6.154069 4.566862 7.078236 5.745409 6.907989 36 H 7.641029 6.261822 8.679115 7.487946 8.616837 37 H 6.509843 5.479158 7.585263 6.717520 7.680367 38 H 6.877196 5.237894 7.731421 6.311383 7.489384 39 H 8.691701 6.901282 9.567395 7.968598 9.250521 40 H 11.114507 10.187377 12.340972 11.509889 12.527412 41 H 11.112885 9.373156 12.032942 10.440334 11.731629 42 H 9.171226 8.561770 10.321308 9.782296 10.604305 43 H 2.918823 4.306077 4.251699 5.305726 5.288016 44 H 9.808541 8.415119 10.570419 9.286721 10.334970 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306384 3.327116 0.000000 34 H 9.856659 2.570087 1.773805 0.000000 35 H 8.143564 3.051623 4.220263 4.676698 0.000000 36 H 9.884991 2.508027 4.710709 4.521315 1.771463 37 H 8.978670 2.481899 4.887172 4.824643 1.768657 38 H 8.657693 4.021543 2.529931 3.476781 3.440753 39 H 10.394503 4.259542 4.486744 4.652165 3.443401 40 H 13.879113 4.514131 6.118357 4.702431 6.482715 41 H 12.867569 5.747760 6.554957 6.208626 5.499046 42 H 11.900063 4.686928 3.637226 2.543453 6.701530 43 H 6.622180 5.159573 4.588957 5.145635 5.893026 44 H 11.350316 6.844939 4.764528 5.173377 7.097587 45 H 4.571779 6.839145 5.867985 6.892912 6.635770 46 H 4.588670 5.532927 4.465377 5.913547 3.687799 47 H 2.665194 8.940579 7.656423 8.957665 8.102577 48 H 2.666931 8.006111 6.663967 8.250454 5.947647 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028813 4.587622 2.402013 0.000000 40 H 5.014967 6.205174 5.974230 4.938198 0.000000 41 H 4.424299 6.190694 4.727868 2.497203 4.284116 42 H 6.213510 6.991148 4.555046 5.339328 4.215661 43 H 6.831301 5.669610 6.558454 8.232414 9.326651 44 H 7.099119 8.263961 3.743659 4.595569 6.582390 45 H 7.974337 6.750567 7.385415 9.197523 11.157811 46 H 5.407405 4.835883 4.356397 5.888405 9.426287 47 H 9.672783 8.510440 8.749167 10.620545 13.244714 48 H 7.710283 7.102993 6.418272 7.943949 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129904 0.000000 43 H 10.389996 7.450764 0.000000 44 H 5.499776 4.153195 9.282439 0.000000 45 H 11.556352 9.167814 2.261203 10.224050 0.000000 46 H 8.355389 8.021478 4.768568 7.681404 4.279781 47 H 13.081444 11.122949 4.704108 11.483410 2.451530 48 H 10.377535 10.221765 6.322812 9.308839 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694899621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296570235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2385 740. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000515 -0.000003888 -0.000002043 2 9 0.000000263 -0.000003745 -0.000001508 3 9 0.000000367 -0.000000418 -0.000001684 4 8 0.000000016 0.000001347 0.000000453 5 7 -0.000001102 -0.000001936 0.000003041 6 7 0.000000289 0.000000087 -0.000001314 7 7 -0.000001029 -0.000000327 0.000003915 8 7 -0.000001503 -0.000002768 0.000004790 9 7 -0.000000278 0.000005632 0.000001982 10 6 0.000000052 -0.000000401 -0.000000272 11 6 0.000000454 -0.000000718 -0.000002119 12 6 -0.000000485 -0.000001961 0.000001210 13 6 0.000000062 -0.000000477 -0.000000515 14 6 0.000000949 0.000001127 -0.000003396 15 6 0.000000415 -0.000000732 -0.000001843 16 6 0.000000240 -0.000002054 -0.000001201 17 6 0.000000249 0.000001322 -0.000000351 18 6 0.000000250 -0.000000767 -0.000001091 19 6 0.000000317 -0.000002144 -0.000001607 20 6 0.000000256 0.000001338 -0.000000797 21 6 -0.000000820 -0.000003161 0.000003382 22 6 0.000000098 -0.000002223 -0.000001233 23 6 0.000000317 -0.000000442 -0.000001103 24 6 0.000000174 0.000000720 -0.000000471 25 6 -0.000001212 -0.000000463 0.000005206 26 6 0.000000119 0.000000130 -0.000000289 27 6 0.000000100 0.000002659 0.000000100 28 6 -0.000000016 0.000001363 0.000000190 29 6 0.000000077 0.000003973 0.000000746 30 6 -0.000000033 0.000003301 0.000000854 31 6 -0.000000148 0.000004578 0.000001265 32 1 0.000000624 -0.000002035 -0.000002783 33 1 -0.000000453 -0.000001750 0.000001738 34 1 -0.000000385 -0.000003412 0.000000582 35 1 0.000000816 0.000002350 -0.000002789 36 1 0.000001002 0.000001374 -0.000003692 37 1 0.000001262 0.000000757 -0.000004814 38 1 -0.000000413 0.000001592 0.000001799 39 1 0.000000124 0.000002664 0.000000009 40 1 0.000000380 -0.000003496 -0.000002001 41 1 0.000000256 0.000002677 -0.000000649 42 1 -0.000000903 -0.000004641 0.000002684 43 1 0.000000162 -0.000003463 -0.000001318 44 1 -0.000001579 0.000000363 0.000006154 45 1 0.000000121 -0.000001394 -0.000000703 46 1 0.000000119 0.000003176 0.000000039 47 1 -0.000000053 0.000000833 0.000000343 48 1 -0.000000032 0.000005451 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006154 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000069 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.41D-11 DEPred=-1.70D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.32865220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.354942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735232 -1.591607 2.605003 2 9 0 -3.552946 -0.920470 1.743590 3 9 0 -6.929918 -0.948430 -1.487246 4 8 0 -0.781895 0.294422 -1.226481 5 7 0 -2.161065 1.985835 0.795442 6 7 0 1.557127 -1.052893 0.243441 7 7 0 -1.950195 2.721894 -0.316264 8 7 0 -3.767433 3.465808 0.787342 9 7 0 8.635621 0.817376 -1.739861 10 6 0 -1.499675 -0.194216 -0.122503 11 6 0 -0.867837 -1.558416 0.270554 12 6 0 -1.360731 0.809226 1.041908 13 6 0 -2.968093 -0.399477 -0.485019 14 6 0 -0.773107 -2.485078 -0.938210 15 6 0 0.485781 -1.379684 0.890913 16 6 0 -3.928624 -0.755505 0.453828 17 6 0 -3.409836 -0.237379 -1.795167 18 6 0 2.648445 -0.944546 1.073024 19 6 0 -5.262024 -0.945834 0.152870 20 6 0 -4.739053 -0.419181 -2.150582 21 6 0 -3.254311 2.433105 1.428333 22 6 0 2.387836 -1.199237 2.391996 23 6 0 -5.642912 -0.770321 -1.165510 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938433 3.596720 -0.272024 26 6 0 5.117092 -0.565992 1.250332 27 6 0 4.007937 -0.215508 -0.858627 28 6 0 6.324079 -0.208054 0.682061 29 6 0 5.210739 0.143239 -1.437248 30 6 0 6.377873 0.149741 -0.668852 31 6 0 7.623603 0.518300 -1.260313 32 1 0 -1.528118 -1.995591 1.020880 33 1 0 -0.314399 1.100781 1.115789 34 1 0 -1.681963 0.381175 1.986606 35 1 0 -0.089569 -2.061794 -1.669584 36 1 0 -1.750880 -2.614190 -1.399431 37 1 0 -0.400398 -3.461558 -0.634116 38 1 0 -1.004129 1.236133 -1.314545 39 1 0 -2.679869 0.031776 -2.543813 40 1 0 -5.973354 -1.216783 0.917380 41 1 0 -5.075828 -0.292618 -3.168451 42 1 0 -3.625331 1.984691 2.334752 43 1 0 3.061757 -1.176689 3.230776 44 1 0 -3.056503 4.353980 -1.028569 45 1 0 5.093234 -0.849699 2.293131 46 1 0 3.098804 -0.222864 -1.441284 47 1 0 7.227962 -0.206422 1.273756 48 1 0 5.254355 0.419843 -2.480758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425034 0.000000 3 F 8.712905 4.673652 0.000000 4 O 4.532003 4.239812 6.277808 0.000000 5 N 4.945821 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662339 3.073589 4.833583 7 N 5.861025 4.480917 6.296040 2.843597 1.349866 8 N 7.011086 4.494424 5.887322 4.798605 2.184217 9 N 9.332587 12.795143 15.667415 9.445985 11.151748 10 C 3.792994 2.868042 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341196 2.383591 3.809154 12 C 3.549694 2.879238 6.364104 2.397011 1.444192 13 C 4.968302 2.362241 4.123332 2.410545 2.824993 14 C 3.953193 4.167440 6.369385 2.794423 4.992098 15 C 1.745063 4.153222 7.799629 2.982112 4.282713 16 C 5.203669 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740857 3.635019 18 C 2.534962 6.237587 9.914637 4.311611 5.638756 19 C 6.511302 2.334948 2.339200 4.848959 4.315498 20 C 7.345609 4.101550 2.349470 4.125809 4.594472 21 C 5.787859 3.381572 5.783205 4.211276 1.340071 22 C 1.711849 5.982561 10.096136 5.037022 5.778077 23 C 7.454663 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607284 11.057440 5.101443 6.625341 25 C 6.977954 4.984509 6.169854 4.057933 2.082963 26 C 4.699758 8.691290 12.360059 6.455460 7.725951 27 C 4.959938 8.027170 10.980392 4.830925 6.755623 28 C 6.070184 9.959417 13.450743 7.374949 8.764911 29 C 6.275321 9.383570 12.189742 5.998245 7.919821 30 C 6.752024 10.275524 13.378081 7.182907 8.856007 31 C 8.175698 11.662279 14.629005 8.408547 10.105421 32 H 2.792025 2.403773 6.047039 3.294183 4.037721 33 H 3.250914 3.868821 7.398658 2.520911 2.072708 34 H 3.180741 2.292142 6.432459 3.337900 2.055078 35 H 4.378752 4.994733 6.932764 2.495478 5.172112 36 H 4.823062 3.999339 5.441039 3.070646 5.113310 37 H 3.908742 4.695654 7.048282 3.821494 5.900650 38 H 5.136570 4.527647 6.317999 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325221 3.903604 40 H 6.927748 2.574645 2.601779 5.816454 4.980479 41 H 8.293887 5.180879 2.587313 4.749077 5.422143 42 H 5.646012 2.965581 5.842188 4.860506 2.124512 43 H 2.444681 6.784664 11.051941 6.066709 6.573453 44 H 7.932850 5.979226 6.582499 4.657577 3.120407 45 H 4.431690 8.663915 12.603856 6.943617 7.931468 46 H 4.881841 7.407823 10.055040 3.920911 6.127603 47 H 6.771004 10.814739 14.443658 8.405940 9.653424 48 H 7.094601 9.859518 12.301046 6.166461 8.256771 6 7 8 9 10 6 N 0.000000 7 N 5.183010 0.000000 8 N 7.004671 2.252489 0.000000 9 N 7.585280 10.849577 12.932002 0.000000 10 C 3.196135 2.957061 4.400718 10.313263 0.000000 11 C 2.477244 4.453864 5.823877 10.000093 1.553948 12 C 3.552313 2.418760 3.593668 10.376191 1.543390 13 C 4.629819 3.287485 4.147081 11.734629 1.526369 14 C 2.979503 5.374469 6.881611 10.003649 2.537977 15 C 1.293751 4.920792 6.448205 8.841262 2.524754 16 C 5.497832 4.074252 4.237534 12.850933 2.558710 17 C 5.430627 3.615938 4.528887 12.091675 2.539367 18 C 1.375108 6.043210 7.790784 6.845653 4.381687 19 C 6.820592 4.963923 4.700951 14.136331 3.846560 20 C 6.765709 4.583536 4.966748 13.437993 3.828483 21 C 6.058555 2.197211 1.319333 12.410420 3.519468 22 C 2.308199 6.444258 7.888276 7.757176 4.737670 23 C 7.342040 5.152955 5.027508 14.378010 4.311168 24 C 2.445797 6.799603 8.708898 5.379374 5.489855 25 C 6.488040 1.320565 1.351530 11.993249 4.057534 26 C 3.731522 7.950533 9.767526 4.820270 6.767903 27 C 2.814648 6.664971 8.758863 4.822746 5.556629 28 C 4.861067 8.834300 10.739970 3.501491 7.865026 29 C 4.195752 7.693182 9.828318 3.503691 6.846320 30 C 5.051555 8.723360 10.772373 2.586546 7.903959 31 C 6.444538 9.869381 11.943048 1.159134 9.221524 32 H 3.318407 4.921460 5.907279 10.901195 2.133795 33 H 2.983607 2.711938 4.198175 9.398825 2.148316 34 H 3.948022 3.294560 3.911826 10.978586 2.193774 35 H 2.718299 5.308208 7.079375 9.188225 2.805299 36 H 4.009936 5.448557 6.768665 10.943990 2.747712 37 H 3.225472 6.382631 7.832360 10.058905 3.485065 38 H 3.771869 2.024622 4.126164 9.658210 1.926767 39 H 5.186273 3.568072 4.906319 11.371183 2.703086 40 H 7.562354 5.763754 5.177804 14.987357 4.705401 41 H 7.497674 5.195367 5.611235 13.830285 4.698548 42 H 6.360689 3.221403 2.146713 12.972896 3.912052 43 H 3.347149 7.273246 8.611677 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235982 4.891908 45 H 4.092257 8.317157 9.970076 5.620735 7.052049 46 H 2.429818 5.952282 8.106681 5.641595 4.783933 47 H 5.825498 9.764310 11.602610 3.480165 8.838627 48 H 4.822832 7.867021 10.067325 3.484239 7.180206 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061548 0.000000 15 C 1.499691 2.867705 3.844898 2.480400 0.000000 16 C 3.169649 3.064032 1.389536 3.858301 4.479689 17 C 3.531869 3.652836 1.392085 3.569156 4.867825 18 C 3.658556 4.376091 5.854067 4.257383 2.213509 19 C 4.438241 4.369292 2.442852 4.869302 5.811213 20 C 4.705961 4.807706 2.431211 4.633197 6.121450 21 C 4.792489 2.524273 3.430213 5.995451 5.367911 22 C 3.902427 4.461885 6.132113 4.768146 2.429738 23 C 5.048239 5.069984 2.784825 5.167888 6.493157 24 C 4.915216 5.508068 6.981465 5.285538 3.572003 25 C 5.581862 3.462035 4.001979 6.490047 6.151607 26 C 6.145262 6.625470 8.270997 6.570164 4.715964 27 C 5.181855 5.786597 6.988450 5.292982 4.101436 28 C 7.329152 7.760196 9.367133 7.627592 5.958360 29 C 6.539213 7.055067 8.251944 6.554655 5.483142 30 C 7.503372 7.952836 9.363894 7.625702 6.284008 31 C 8.874732 9.279177 10.659617 8.923496 7.692764 32 H 1.090909 2.809885 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157849 2.616021 34 H 2.714709 1.085759 2.893524 4.194756 3.000047 35 H 2.150169 4.148589 3.528795 1.086877 2.711539 36 H 2.164087 4.222810 2.687509 1.088777 3.431083 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215683 2.421216 2.687097 3.747321 3.731806 39 H 3.705783 3.898967 2.123131 3.542352 4.879641 40 H 5.157655 5.039495 3.415598 5.665188 6.461244 41 H 5.579981 5.722161 3.413909 5.319236 6.970771 42 H 4.941487 2.860346 3.750644 6.231076 5.504992 43 H 4.934606 5.319154 7.125327 5.813647 3.485945 44 H 6.436956 4.441599 4.785251 7.210741 7.007646 45 H 6.334624 6.780210 8.538490 6.894199 4.845175 46 H 4.521982 5.207581 6.144336 4.512470 3.688531 47 H 8.268994 8.651643 10.348434 8.608261 6.854204 48 H 6.997461 7.504675 8.500759 6.866463 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740132 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401704 4.188869 6.810088 4.132184 4.811302 22 C 6.622013 7.215990 1.368383 7.974852 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873379 7.707099 1.466546 9.218340 9.076054 25 C 4.522079 4.152409 7.324306 5.120001 4.785256 26 C 9.082693 9.060440 2.503790 10.443886 10.427434 27 C 8.062452 7.476694 2.472041 9.353538 8.844234 28 C 10.269844 10.044233 3.769026 11.621624 11.421967 29 C 9.376133 8.636394 3.748345 10.648630 9.991173 30 C 10.406909 9.859904 4.259135 11.720184 11.229659 31 C 11.747971 11.072214 5.686526 13.045312 12.430074 32 H 2.760759 3.816057 4.307098 3.974605 4.780517 33 H 4.116626 4.454892 3.600505 5.440113 5.705876 34 H 2.947700 4.203566 4.620021 4.235608 5.206025 35 H 4.577512 3.790572 4.033219 5.596516 4.954518 36 H 3.410550 2.925401 5.315525 4.185831 3.783051 37 H 4.577633 4.560711 4.306404 5.530245 5.511774 38 H 3.955558 2.861758 4.878231 5.004393 4.169973 39 H 3.341415 1.079707 6.513497 3.859449 2.144349 40 H 2.146760 3.858597 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079580 42 H 3.337444 4.694706 7.037944 4.003418 5.209338 43 H 7.533542 8.247662 2.209210 8.877619 9.507127 44 H 5.391191 4.668308 8.064583 5.860730 5.183913 45 H 9.207922 9.454698 2.733981 10.574560 10.798417 46 H 7.297938 6.518270 2.654316 8.542099 7.872334 47 H 11.200142 11.071675 4.642962 12.561960 12.449129 48 H 9.711866 8.716088 4.613208 10.926815 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779114 0.000000 23 C 4.763966 8.793903 0.000000 24 C 7.855589 2.533940 9.729634 0.000000 25 C 2.084465 7.646395 5.213786 8.082027 0.000000 26 C 8.894193 3.025432 11.029766 1.398348 9.194413 27 C 8.061364 3.762845 9.671654 1.398261 7.945392 28 C 9.963845 4.404580 12.121820 2.416876 10.058862 29 C 9.225623 4.943089 10.895420 2.416971 8.927110 30 C 10.118839 5.206624 12.066170 2.792830 9.941464 31 C 11.367688 6.610791 13.329290 4.220241 11.045814 32 H 4.770650 4.224788 4.817999 5.677295 5.910544 33 H 3.242816 3.771056 6.090845 4.616658 3.878310 34 H 2.644686 4.384667 5.191425 5.897563 4.125513 35 H 6.310055 4.835077 5.723777 4.810857 6.487525 36 H 5.977603 5.788435 4.313060 6.336922 6.423140 37 H 6.866263 4.695711 5.916848 5.335818 7.509462 38 H 3.744255 5.583449 5.056320 5.568234 3.225020 39 H 4.676998 7.180476 3.364923 7.309977 4.235175 40 H 4.579951 8.490248 2.155678 9.945892 5.813367 41 H 5.646053 9.351300 2.135780 9.736805 5.299500 42 H 1.077184 6.804326 4.890047 8.198360 3.140979 43 H 7.494807 1.076210 9.760314 2.939980 8.429550 44 H 3.124942 8.495842 5.741666 8.693360 1.076915 45 H 9.011448 2.729675 11.279775 2.155525 9.531964 46 H 7.459956 4.019057 8.763182 2.137852 7.239104 47 H 10.810598 5.065862 13.112109 3.397103 10.963982 48 H 9.577662 5.880653 11.040688 3.397268 9.060509 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683075 4.930875 6.780159 6.161334 6.991132 34 H 6.904084 6.389550 8.133002 7.699918 8.489168 35 H 6.154076 4.566834 7.078238 5.745382 6.907977 36 H 7.641034 6.261798 8.679116 7.487922 8.616826 37 H 6.509850 5.479111 7.585262 6.717473 7.680341 38 H 6.877180 5.237932 7.731413 6.311423 7.489400 39 H 8.691690 6.901286 9.567385 7.968601 9.250518 40 H 11.114513 10.187391 12.340979 11.509903 12.527423 41 H 11.112876 9.373155 12.032933 10.440331 11.731622 42 H 9.171255 8.561853 10.321350 9.782386 10.604375 43 H 2.918821 4.306082 4.251699 5.305731 5.288019 44 H 9.808526 8.415190 10.570417 9.286800 10.335012 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306445 3.327106 0.000000 34 H 9.856716 2.570080 1.773806 0.000000 35 H 8.143550 3.051623 4.220275 4.676702 0.000000 36 H 9.884978 2.508026 4.710713 4.521306 1.771463 37 H 8.978641 2.481899 4.887176 4.824643 1.768657 38 H 8.657713 4.021543 2.529935 3.476782 3.440754 39 H 10.394500 4.259552 4.486747 4.652160 3.443395 40 H 13.879125 4.514131 6.118353 4.702420 6.482697 41 H 12.867562 5.747770 6.554958 6.208618 5.499034 42 H 11.900140 4.686918 3.637230 2.543452 6.701519 43 H 6.622183 5.159573 4.588951 5.145656 5.893028 44 H 11.350366 6.844944 4.764526 5.173377 7.097588 45 H 4.571778 6.839151 5.867964 6.892916 6.635791 46 H 4.588670 5.532921 4.465491 5.913630 3.687750 47 H 2.665194 8.940582 7.656431 8.957688 8.102586 48 H 2.666931 8.006105 6.664071 8.250536 5.947608 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028822 4.587626 2.402016 0.000000 40 H 5.014942 6.205158 5.974235 4.938198 0.000000 41 H 4.424297 6.190693 4.727873 2.497204 4.284116 42 H 6.213485 6.991137 4.555043 5.339305 4.215637 43 H 6.831303 5.669614 6.558436 8.232407 9.326663 44 H 7.099126 8.263965 3.743661 4.595571 6.582412 45 H 7.974355 6.750598 7.385381 9.197508 11.157814 46 H 5.407367 4.835811 4.356465 5.888418 9.426305 47 H 9.672790 8.510450 8.749147 10.620531 13.244719 48 H 7.710249 7.102928 6.418333 7.943958 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129871 0.000000 43 H 10.389994 7.450794 0.000000 44 H 5.499786 4.153195 9.282426 0.000000 45 H 11.556342 9.167817 2.261194 10.224000 0.000000 46 H 8.355392 8.021580 4.768574 7.681513 4.279781 47 H 13.081432 11.122978 4.704106 11.483387 2.451529 48 H 10.377534 10.221874 6.322817 9.308955 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683945897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285616583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000198 -0.000002907 -0.000002100 2 9 0.000000085 -0.000003857 -0.000001257 3 9 0.000000455 -0.000000413 -0.000001623 4 8 -0.000000157 0.000001593 0.000000614 5 7 -0.000000512 -0.000001905 0.000002654 6 7 0.000000371 0.000000395 -0.000001179 7 7 -0.000000972 -0.000000183 0.000003916 8 7 -0.000001172 -0.000002193 0.000004990 9 7 -0.000000161 0.000005666 0.000001786 10 6 0.000000018 -0.000000346 -0.000000153 11 6 0.000000583 -0.000000696 -0.000002154 12 6 -0.000000299 -0.000002029 0.000001239 13 6 0.000000231 -0.000000301 -0.000000727 14 6 0.000000914 0.000000974 -0.000003511 15 6 0.000000406 -0.000001553 -0.000001709 16 6 0.000000157 -0.000002137 -0.000001173 17 6 0.000000070 0.000001304 -0.000000475 18 6 0.000000205 -0.000000316 -0.000000943 19 6 0.000000277 -0.000002153 -0.000001468 20 6 0.000000251 0.000001331 -0.000000707 21 6 -0.000001286 -0.000003338 0.000003440 22 6 0.000000414 -0.000002953 -0.000001586 23 6 0.000000320 -0.000000360 -0.000001566 24 6 0.000000106 0.000000771 -0.000000323 25 6 -0.000001516 -0.000000980 0.000004950 26 6 0.000000044 0.000000034 -0.000000339 27 6 0.000000089 0.000002735 0.000000120 28 6 -0.000000000 0.000001319 0.000000376 29 6 -0.000000080 0.000003945 0.000000649 30 6 -0.000000065 0.000003283 0.000000702 31 6 -0.000000153 0.000004613 0.000001563 32 1 0.000000622 -0.000002001 -0.000002814 33 1 -0.000000591 -0.000001666 0.000001671 34 1 -0.000000215 -0.000003506 0.000000591 35 1 0.000000835 0.000002352 -0.000002805 36 1 0.000001021 0.000001335 -0.000003702 37 1 0.000001282 0.000000758 -0.000004823 38 1 -0.000000403 0.000001411 0.000001924 39 1 0.000000108 0.000002639 0.000000040 40 1 0.000000305 -0.000003508 -0.000001952 41 1 0.000000301 0.000002654 -0.000000539 42 1 -0.000000934 -0.000004692 0.000002816 43 1 0.000000199 -0.000003540 -0.000001333 44 1 -0.000001553 0.000000336 0.000006197 45 1 0.000000118 -0.000001432 -0.000000751 46 1 0.000000157 0.000003211 0.000000043 47 1 -0.000000041 0.000000821 0.000000332 48 1 -0.000000029 0.000005487 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000083 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= -1.46D-11 DEPred=-2.35D-11 R= 6.18D-01 Trust test= 6.18D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.36205231D-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= 2.07328843D-03 Quartic linear search produced a step of -0.30675. Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 -0.00000 0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 0.00000 2.26976 A6 1.95538 0.00000 -0.00000 0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 -0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 -0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 -0.00000 0.00000 2.21518 A57 1.92459 0.00000 -0.00000 0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 -0.00000 0.00000 0.00000 2.24988 A60 2.06792 -0.00000 -0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 -0.00000 0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 -0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 -0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 -0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 0.00000 2.15497 A69 2.10837 0.00000 -0.00000 0.00000 0.00000 2.10837 A70 2.09855 -0.00000 -0.00000 0.00000 0.00000 2.09855 A71 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 -0.00000 0.00000 0.00000 2.10754 A73 2.07134 0.00000 -0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 0.00000 2.10154 A77 2.09034 0.00000 -0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 -0.00000 0.00000 2.10125 A80 2.08999 0.00000 -0.00000 0.00000 0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A83 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00001 0.00544 D2 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00510 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13504 0.00000 -0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 -0.00000 0.00000 0.00000 -2.87138 D6 -0.79458 -0.00000 -0.00000 0.00000 -0.00000 -0.79458 D7 1.32971 0.00000 -0.00000 0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 0.00000 0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.164447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591611 2.605000 2 9 0 -3.552945 -0.920468 1.743592 3 9 0 -6.929923 -0.948425 -1.487238 4 8 0 -0.781898 0.294417 -1.226487 5 7 0 -2.161057 1.985834 0.795438 6 7 0 1.557125 -1.052894 0.243440 7 7 0 -1.950194 2.721889 -0.316272 8 7 0 -3.767419 3.465814 0.787346 9 7 0 8.635618 0.817389 -1.739853 10 6 0 -1.499676 -0.194219 -0.122507 11 6 0 -0.867838 -1.558419 0.270550 12 6 0 -1.360724 0.809224 1.041902 13 6 0 -2.968095 -0.399478 -0.485019 14 6 0 -0.773108 -2.485082 -0.938214 15 6 0 0.485780 -1.379688 0.890909 16 6 0 -3.928625 -0.755504 0.453831 17 6 0 -3.409841 -0.237380 -1.795166 18 6 0 2.648443 -0.944549 1.073023 19 6 0 -5.262026 -0.945831 0.152875 20 6 0 -4.739059 -0.419180 -2.150579 21 6 0 -3.254297 2.433110 1.428336 22 6 0 2.387835 -1.199249 2.391993 23 6 0 -5.642916 -0.770318 -1.165504 24 6 0 3.942551 -0.573192 0.491530 25 6 0 -2.938430 3.596717 -0.272028 26 6 0 5.117089 -0.565986 1.250336 27 6 0 4.007937 -0.215511 -0.858626 28 6 0 6.324075 -0.208045 0.682067 29 6 0 5.210739 0.143239 -1.437245 30 6 0 6.377871 0.149748 -0.668847 31 6 0 7.623602 0.518311 -1.260305 32 1 0 -1.528120 -1.995594 1.020876 33 1 0 -0.314392 1.100777 1.115777 34 1 0 -1.681952 0.381175 1.986603 35 1 0 -0.089571 -2.061797 -1.669588 36 1 0 -1.750882 -2.614194 -1.399435 37 1 0 -0.400399 -3.461561 -0.634120 38 1 0 -1.004131 1.236128 -1.314551 39 1 0 -2.679874 0.031773 -2.543814 40 1 0 -5.973355 -1.216778 0.917387 41 1 0 -5.075835 -0.292618 -3.168447 42 1 0 -3.625311 1.984701 2.334760 43 1 0 3.061756 -1.176706 3.230773 44 1 0 -3.056502 4.353975 -1.028575 45 1 0 5.093228 -0.849691 2.293135 46 1 0 3.098805 -0.222870 -1.441286 47 1 0 7.227956 -0.206408 1.273764 48 1 0 5.254356 0.419842 -2.480756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532005 4.239814 6.277807 0.000000 5 N 4.945817 3.359009 6.046699 2.975089 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833575 7 N 5.861024 4.480917 6.296036 2.843594 1.349866 8 N 7.011081 4.494427 5.887331 4.798606 2.184217 9 N 9.332587 12.795140 15.667418 9.445986 11.151734 10 C 3.792993 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549691 2.879242 6.364107 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824995 14 C 3.953193 4.167444 6.369389 2.794422 4.992098 15 C 1.745062 4.153222 7.799630 2.982113 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279622 17 C 6.194918 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237584 9.914638 4.311614 5.638749 19 C 6.511299 2.334947 2.339200 4.848959 4.315501 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787853 3.381577 5.783215 4.211277 1.340071 22 C 1.711849 5.982559 10.096136 5.037027 5.778076 23 C 7.454660 3.585159 1.338515 4.976634 4.854380 24 C 3.973770 7.607281 11.057442 5.101445 6.625331 25 C 6.977952 4.984508 6.169852 4.057931 2.082963 26 C 4.699757 8.691286 12.360059 6.455461 7.725939 27 C 4.959938 8.027170 10.980397 4.830928 6.755616 28 C 6.070184 9.959413 13.450744 7.374950 8.764898 29 C 6.275321 9.383569 12.189746 5.998247 7.919812 30 C 6.752023 10.275521 13.378084 7.182909 8.855995 31 C 8.175698 11.662276 14.629009 8.408549 10.105407 32 H 2.792024 2.403775 6.047039 3.294182 4.037723 33 H 3.250915 3.868826 7.398660 2.520908 2.072708 34 H 3.180733 2.292149 6.432465 3.337899 2.055079 35 H 4.378752 4.994737 6.932768 2.495476 5.172111 36 H 4.823061 3.999345 5.441045 3.070645 5.113313 37 H 3.908742 4.695659 7.048287 3.821493 5.900650 38 H 5.136571 4.527648 6.317998 0.971577 2.520434 39 H 6.388160 4.477819 4.487767 2.325220 3.903604 40 H 6.927744 2.574645 2.601779 5.816454 4.980483 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646003 2.965591 5.842205 4.860508 2.124513 43 H 2.444681 6.784662 11.051940 6.066715 6.573454 44 H 7.932849 5.979224 6.582493 4.657575 3.120407 45 H 4.431689 8.663909 12.603854 6.943617 7.931454 46 H 4.881841 7.407825 10.055045 3.920915 6.127598 47 H 6.771004 10.814733 14.443659 8.405941 9.653409 48 H 7.094602 9.859519 12.301053 6.166464 8.256763 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849568 12.931985 0.000000 10 C 3.196133 2.957059 4.400720 10.313261 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553947 12 C 3.552305 2.418760 3.593668 10.376179 1.543390 13 C 4.629818 3.287481 4.147085 11.734630 1.526369 14 C 2.979506 5.374467 6.881615 10.003653 2.537978 15 C 1.293751 4.920791 6.448202 8.841263 2.524754 16 C 5.497832 4.074249 4.237539 12.850932 2.558710 17 C 5.430628 3.615933 4.528894 12.091678 2.539367 18 C 1.375108 6.043208 7.790776 6.845653 4.381686 19 C 6.820592 4.963920 4.700958 14.136332 3.846561 20 C 6.765711 4.583532 4.966756 13.437998 3.828483 21 C 6.058546 2.197211 1.319333 12.410402 3.519470 22 C 2.308199 6.444262 7.888273 7.757176 4.737672 23 C 7.342041 5.152951 5.027517 14.378012 4.311169 24 C 2.445797 6.799599 8.708888 5.379374 5.489854 25 C 6.488035 1.320565 1.351530 11.993238 4.057532 26 C 3.731523 7.950526 9.767510 4.820270 6.767901 27 C 2.814648 6.664967 8.758855 4.822745 5.556629 28 C 4.861067 8.834292 10.739952 3.501491 7.865024 29 C 4.195752 7.693177 9.828308 3.503690 6.846319 30 C 5.051555 8.723353 10.772359 2.586546 7.903958 31 C 6.444538 9.869372 11.943032 1.159134 9.221523 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983596 2.711939 4.198174 9.398809 2.148315 34 H 3.948011 3.294560 3.911827 10.978570 2.193775 35 H 2.718302 5.308205 7.079377 9.188230 2.805300 36 H 4.009938 5.448555 6.768673 10.943995 2.747713 37 H 3.225475 6.382628 7.832363 10.058910 3.485065 38 H 3.771867 2.024619 4.126164 9.658209 1.926766 39 H 5.186274 3.568067 4.906324 11.371188 2.703085 40 H 7.562354 5.763752 5.177811 14.987357 4.705402 41 H 7.497676 5.195362 5.611244 13.830291 4.698548 42 H 6.360680 3.221403 2.146714 12.972875 3.912056 43 H 3.347148 7.273253 8.611675 7.729908 5.745992 44 H 7.220652 2.096426 2.142850 12.235973 4.891906 45 H 4.092257 8.317150 9.970058 5.620736 7.052046 46 H 2.429818 5.952281 8.106678 5.641594 4.783934 47 H 5.825499 9.764301 11.602590 3.480167 8.838625 48 H 4.822832 7.867016 10.067317 3.484238 7.180206 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480401 0.000000 16 C 3.169650 3.064036 1.389536 3.858305 4.479689 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376084 5.854066 4.257385 2.213509 19 C 4.438242 4.369295 2.442852 4.869307 5.811213 20 C 4.705962 4.807708 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995454 5.367908 22 C 3.902427 4.461884 6.132114 4.768145 2.429738 23 C 5.048240 5.069986 2.784825 5.167892 6.493157 24 C 4.915216 5.508059 6.981465 5.285540 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151605 26 C 6.145263 6.625459 8.270996 6.570167 4.715964 27 C 5.181856 5.786590 6.988452 5.292985 4.101436 28 C 7.329152 7.760184 9.367132 7.627596 5.958360 29 C 6.539213 7.055058 8.251946 6.554658 5.483143 30 C 7.503373 7.952825 9.363895 7.625706 6.284008 31 C 8.874733 9.279165 10.659618 8.923500 7.692764 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000041 35 H 2.150169 4.148587 3.528798 1.086877 2.711540 36 H 2.164087 4.222812 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421214 2.687096 3.747320 3.731807 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157656 5.039499 3.415598 5.665194 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750653 6.231082 5.504988 43 H 4.934606 5.319154 7.125327 5.813646 3.485945 44 H 6.436955 4.441599 4.785247 7.210739 7.007644 45 H 6.334624 6.780198 8.538487 6.894202 4.845174 46 H 4.521983 5.207576 6.144340 4.512471 3.688531 47 H 8.268994 8.651630 10.348433 8.608266 6.854204 48 H 6.997461 7.504667 8.500762 6.866466 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188875 6.810079 4.132192 4.811310 22 C 6.622012 7.215992 1.368383 7.974850 8.487407 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707102 1.466546 9.218340 9.076057 25 C 4.522077 4.152406 7.324302 5.119998 4.785253 26 C 9.082691 9.060441 2.503789 10.443884 10.427435 27 C 8.062454 7.476698 2.472042 9.353540 8.844239 28 C 10.269842 10.044235 3.769026 11.621622 11.421969 29 C 9.376134 8.636399 3.748345 10.648632 9.991178 30 C 10.406909 9.859907 4.259135 11.720184 11.229663 31 C 11.747970 11.072218 5.686526 13.045313 12.430078 32 H 2.760759 3.816056 4.307098 3.974605 4.780516 33 H 4.116629 4.454891 3.600497 5.440116 5.705876 34 H 2.947706 4.203568 4.620010 4.235615 5.206029 35 H 4.577516 3.790576 4.033221 5.596521 4.954522 36 H 3.410556 2.925405 5.315526 4.185837 3.783055 37 H 4.577637 4.560714 4.306405 5.530251 5.511778 38 H 3.955557 2.861757 4.878233 5.004393 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694717 7.037931 4.003433 5.209351 43 H 7.533541 8.247664 2.209210 8.877618 9.507128 44 H 5.391187 4.668303 8.064581 5.860725 5.183908 45 H 9.207918 9.454698 2.733980 10.574556 10.798416 46 H 7.297941 6.518275 2.654316 8.542102 7.872340 47 H 11.200138 11.071676 4.642962 12.561958 12.449130 48 H 9.711868 8.716094 4.613208 10.926819 10.034008 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763975 8.793903 0.000000 24 C 7.855577 2.533940 9.729636 0.000000 25 C 2.084465 7.646397 5.213784 8.082021 0.000000 26 C 8.894176 3.025430 11.029766 1.398348 9.194404 27 C 8.061355 3.762845 9.671658 1.398261 7.945388 28 C 9.963826 4.404579 12.121821 2.416876 10.058852 29 C 9.225612 4.943089 10.895424 2.416971 8.927104 30 C 10.118824 5.206623 12.066173 2.792830 9.941455 31 C 11.367671 6.610790 13.329293 4.220241 11.045804 32 H 4.770653 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771058 6.090846 4.616646 3.878310 34 H 2.644687 4.384660 5.191431 5.897550 4.125514 35 H 6.310057 4.835077 5.723781 4.810861 6.487523 36 H 5.977610 5.788434 4.313066 6.336925 6.423140 37 H 6.866266 4.695708 5.916853 5.335821 7.509461 38 H 3.744255 5.583454 5.056319 5.568234 3.225019 39 H 4.677003 7.180479 3.364922 7.309981 4.235173 40 H 4.579959 8.490246 2.155679 9.945892 5.813365 41 H 5.646061 9.351302 2.135780 9.736809 5.299497 42 H 1.077184 6.804318 4.890062 8.198345 3.140979 43 H 7.494803 1.076210 9.760313 2.939980 8.429556 44 H 3.124942 8.495846 5.741661 8.693357 1.076915 45 H 9.011428 2.729674 11.279773 2.155525 9.531953 46 H 7.459951 4.019058 8.763187 2.137852 7.239103 47 H 10.810578 5.065861 13.112108 3.397103 10.963970 48 H 9.577653 5.880653 11.040694 3.397268 9.060505 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683061 4.930863 6.780145 6.161321 6.991118 34 H 6.904068 6.389539 8.132986 7.699905 8.489153 35 H 6.154081 4.566837 7.078243 5.745386 6.907982 36 H 7.641038 6.261801 8.679120 7.487926 8.616830 37 H 6.509854 5.479113 7.585267 6.717475 7.680346 38 H 6.877179 5.237934 7.731411 6.311424 7.489400 39 H 8.691692 6.901292 9.567388 7.968607 9.250523 40 H 11.114510 10.187392 12.340977 11.509905 12.527423 41 H 11.112878 9.373161 12.032936 10.440338 11.731627 42 H 9.171234 8.561842 10.321328 9.782372 10.604356 43 H 2.918819 4.306082 4.251698 5.305731 5.288018 44 H 9.808519 8.415188 10.570409 9.286797 10.335005 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306430 3.327109 0.000000 34 H 9.856701 2.570083 1.773805 0.000000 35 H 8.143556 3.051623 4.220270 4.676701 0.000000 36 H 9.884983 2.508026 4.710712 4.521310 1.771463 37 H 8.978646 2.481899 4.887174 4.824644 1.768657 38 H 8.657712 4.021543 2.529931 3.476780 3.440753 39 H 10.394505 4.259550 4.486745 4.652162 3.443396 40 H 13.879125 4.514132 6.118356 4.702427 6.482702 41 H 12.867568 5.747768 6.554957 6.208621 5.499037 42 H 11.900119 4.686924 3.637228 2.543453 6.701524 43 H 6.622183 5.159571 4.588955 5.145650 5.893028 44 H 11.350359 6.844942 4.764527 5.173377 7.097586 45 H 4.571778 6.839151 5.867951 6.892899 6.635796 46 H 4.588670 5.532922 4.465482 5.913623 3.687752 47 H 2.665194 8.940582 7.656416 8.957670 8.102592 48 H 2.666931 8.006106 6.664058 8.250525 5.947611 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784951 0.000000 39 H 3.028823 4.587626 2.402015 0.000000 40 H 5.014949 6.205164 5.974234 4.938198 0.000000 41 H 4.424300 6.190696 4.727871 2.497203 4.284116 42 H 6.213496 6.991143 4.555043 5.339313 4.215653 43 H 6.831301 5.669610 6.558443 8.232411 9.326660 44 H 7.099124 8.263963 3.743659 4.595567 6.582408 45 H 7.974358 6.750603 7.385379 9.197509 11.157809 46 H 5.407369 4.835811 4.356469 5.888425 9.426308 47 H 9.672795 8.510456 8.749145 10.620534 13.244715 48 H 7.710252 7.102930 6.418335 7.943966 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129885 0.000000 43 H 10.389995 7.450785 0.000000 44 H 5.499780 4.153195 9.282433 0.000000 45 H 11.556343 9.167794 2.261191 10.223992 0.000000 46 H 8.355399 8.021573 4.768575 7.681514 4.279781 47 H 13.081436 11.122953 4.704103 11.483377 2.451529 48 H 10.377542 10.221862 6.322818 9.308953 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684536417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286207138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1327 227. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000424 -0.000003654 -0.000002075 2 9 0.000000209 -0.000003771 -0.000001466 3 9 0.000000403 -0.000000413 -0.000001660 4 8 -0.000000062 0.000001483 0.000000484 5 7 -0.000000965 -0.000001966 0.000002888 6 7 0.000000351 0.000000124 -0.000001279 7 7 -0.000001015 -0.000000380 0.000003847 8 7 -0.000001493 -0.000002758 0.000004745 9 7 -0.000000283 0.000005632 0.000001917 10 6 0.000000030 -0.000000402 -0.000000230 11 6 0.000000477 -0.000000699 -0.000002127 12 6 -0.000000454 -0.000001970 0.000001195 13 6 0.000000111 -0.000000370 -0.000000549 14 6 0.000000957 0.000001073 -0.000003426 15 6 0.000000434 -0.000001004 -0.000001762 16 6 0.000000201 -0.000002062 -0.000001151 17 6 0.000000226 0.000001302 -0.000000371 18 6 0.000000195 -0.000000675 -0.000001082 19 6 0.000000356 -0.000002145 -0.000001548 20 6 0.000000238 0.000001338 -0.000000776 21 6 -0.000000884 -0.000003110 0.000003509 22 6 0.000000183 -0.000002344 -0.000001307 23 6 0.000000290 -0.000000430 -0.000001253 24 6 0.000000166 0.000000754 -0.000000423 25 6 -0.000001230 -0.000000483 0.000005243 26 6 0.000000097 0.000000041 -0.000000321 27 6 0.000000071 0.000002751 0.000000130 28 6 -0.000000014 0.000001345 0.000000293 29 6 -0.000000020 0.000003958 0.000000699 30 6 -0.000000089 0.000003281 0.000000804 31 6 -0.000000010 0.000004626 0.000001341 32 1 0.000000604 -0.000002036 -0.000002805 33 1 -0.000000502 -0.000001708 0.000001715 34 1 -0.000000333 -0.000003459 0.000000585 35 1 0.000000824 0.000002350 -0.000002785 36 1 0.000001006 0.000001364 -0.000003689 37 1 0.000001269 0.000000762 -0.000004815 38 1 -0.000000417 0.000001537 0.000001810 39 1 0.000000130 0.000002665 0.000000010 40 1 0.000000356 -0.000003497 -0.000001997 41 1 0.000000271 0.000002672 -0.000000625 42 1 -0.000000911 -0.000004658 0.000002715 43 1 0.000000169 -0.000003463 -0.000001320 44 1 -0.000001567 0.000000348 0.000006159 45 1 0.000000123 -0.000001425 -0.000000722 46 1 0.000000133 0.000003179 0.000000042 47 1 -0.000000033 0.000000828 0.000000335 48 1 -0.000000020 0.000005468 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001974 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 0.000000035 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= 3.59D-11 DEPred=-1.16D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.41461657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 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 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.631832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591607 2.605004 2 9 0 -3.552945 -0.920462 1.743593 3 9 0 -6.929921 -0.948428 -1.487238 4 8 0 -0.781896 0.294416 -1.226486 5 7 0 -2.161060 1.985835 0.795434 6 7 0 1.557126 -1.052895 0.243442 7 7 0 -1.950194 2.721889 -0.316275 8 7 0 -3.767426 3.465810 0.787335 9 7 0 8.635617 0.817389 -1.739856 10 6 0 -1.499675 -0.194219 -0.122505 11 6 0 -0.867838 -1.558418 0.270554 12 6 0 -1.360726 0.809226 1.041902 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485084 -0.938207 15 6 0 0.485781 -1.379687 0.890913 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409838 -0.237385 -1.795166 18 6 0 2.648444 -0.944548 1.073025 19 6 0 -5.262025 -0.945829 0.152875 20 6 0 -4.739056 -0.419185 -2.150579 21 6 0 -3.254302 2.433109 1.428329 22 6 0 2.387835 -1.199240 2.391997 23 6 0 -5.642914 -0.770320 -1.165505 24 6 0 3.942552 -0.573192 0.491531 25 6 0 -2.938431 3.596716 -0.272035 26 6 0 5.117094 -0.566012 1.250329 27 6 0 4.007932 -0.215486 -0.858619 28 6 0 6.324080 -0.208071 0.682059 29 6 0 5.210733 0.143265 -1.437239 30 6 0 6.377870 0.149748 -0.668848 31 6 0 7.623601 0.518311 -1.260308 32 1 0 -1.528120 -1.995591 1.020881 33 1 0 -0.314394 1.100781 1.115778 34 1 0 -1.681954 0.381178 1.986603 35 1 0 -0.089569 -2.061801 -1.669582 36 1 0 -1.750881 -2.614196 -1.399429 37 1 0 -0.400400 -3.461562 -0.634111 38 1 0 -1.004130 1.236126 -1.314553 39 1 0 -2.679871 0.031766 -2.543814 40 1 0 -5.973355 -1.216774 0.917387 41 1 0 -5.075832 -0.292626 -3.168448 42 1 0 -3.625318 1.984700 2.334752 43 1 0 3.061756 -1.176691 3.230777 44 1 0 -3.056503 4.353973 -1.028584 45 1 0 5.093238 -0.849739 2.293122 46 1 0 3.098796 -0.222827 -1.441273 47 1 0 7.227966 -0.206454 1.273750 48 1 0 5.254346 0.419887 -2.480744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532005 4.239813 6.277807 0.000000 5 N 4.945820 3.359004 6.046696 2.975089 0.000000 6 N 2.557870 5.327365 8.662340 3.073590 4.833578 7 N 5.861026 4.480914 6.296035 2.843595 1.349866 8 N 7.011084 4.494420 5.887322 4.798605 2.184217 9 N 9.332587 12.795139 15.667415 9.445983 11.151735 10 C 3.792994 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549693 2.879239 6.364105 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410544 2.824993 14 C 3.953193 4.167444 6.369387 2.794423 4.992098 15 C 1.745063 4.153222 7.799629 2.982114 4.282711 16 C 5.203667 1.353452 3.579491 3.718560 3.279619 17 C 6.194918 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237585 9.914637 4.311613 5.638752 19 C 6.511300 2.334947 2.339200 4.848958 4.315497 20 C 7.345608 4.101551 2.349470 4.125808 4.594473 21 C 5.787856 3.381570 5.783208 4.211276 1.340071 22 C 1.711849 5.982559 10.096136 5.037025 5.778076 23 C 7.454661 3.585159 1.338515 4.976633 4.854377 24 C 3.973770 7.607281 11.057441 5.101444 6.625334 25 C 6.977954 4.984504 6.169849 4.057931 2.082963 26 C 4.699758 8.691290 12.360060 6.455465 7.725955 27 C 4.959937 8.027164 10.980391 4.830919 6.755603 28 C 6.070184 9.959417 13.450744 7.374953 8.764912 29 C 6.275320 9.383564 12.189741 5.998239 7.919800 30 C 6.752023 10.275520 13.378081 7.182906 8.855996 31 C 8.175698 11.662275 14.629006 8.408546 10.105409 32 H 2.792025 2.403775 6.047038 3.294183 4.037722 33 H 3.250917 3.868823 7.398659 2.520909 2.072708 34 H 3.180736 2.292145 6.432463 3.337900 2.055079 35 H 4.378752 4.994737 6.932767 2.495477 5.172111 36 H 4.823061 3.999345 5.441043 3.070645 5.113311 37 H 3.908741 4.695659 7.048285 3.821494 5.900650 38 H 5.136572 4.527647 6.317997 0.971577 2.520435 39 H 6.388160 4.477818 4.487767 2.325220 3.903605 40 H 6.927746 2.574645 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749076 5.422144 42 H 5.646007 2.965581 5.842196 4.860507 2.124513 43 H 2.444681 6.784662 11.051940 6.066713 6.573452 44 H 7.932851 5.979221 6.582490 4.657575 3.120407 45 H 4.431690 8.663918 12.603857 6.943625 7.931481 46 H 4.881840 7.407815 10.055037 3.920898 6.127571 47 H 6.771004 10.814740 14.443661 8.405946 9.653430 48 H 7.094601 9.859510 12.301045 6.166451 8.256742 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849566 12.931987 0.000000 10 C 3.196134 2.957059 4.400718 10.313259 0.000000 11 C 2.477244 4.453863 5.823877 10.000093 1.553948 12 C 3.552308 2.418759 3.593667 10.376180 1.543390 13 C 4.629818 3.287481 4.147080 11.734627 1.526369 14 C 2.979505 5.374467 6.881611 10.003652 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497832 4.074247 4.237532 12.850930 2.558710 17 C 5.430627 3.615934 4.528889 12.091674 2.539367 18 C 1.375108 6.043209 7.790780 6.845653 4.381686 19 C 6.820592 4.963918 4.700949 14.136329 3.846560 20 C 6.765710 4.583532 4.966749 13.437994 3.828483 21 C 6.058550 2.197211 1.319333 12.410404 3.519469 22 C 2.308199 6.444261 7.888274 7.757176 4.737671 23 C 7.342040 5.152950 5.027508 14.378009 4.311168 24 C 2.445797 6.799600 8.708891 5.379374 5.489853 25 C 6.488038 1.320565 1.351530 11.993237 4.057532 26 C 3.731521 7.950541 9.767530 4.820270 6.767905 27 C 2.814648 6.664951 8.758841 4.822745 5.556622 28 C 4.861066 8.834305 10.739971 3.501492 7.865027 29 C 4.195752 7.693162 9.828295 3.503690 6.846313 30 C 5.051555 8.723352 10.772361 2.586546 7.903956 31 C 6.444538 9.869372 11.943034 1.159134 9.221521 32 H 3.318407 4.921458 5.907278 10.901195 2.133795 33 H 2.983601 2.711939 4.198174 9.398811 2.148316 34 H 3.948014 3.294560 3.911826 10.978572 2.193774 35 H 2.718300 5.308206 7.079375 9.188228 2.805300 36 H 4.009937 5.448554 6.768667 10.943994 2.747713 37 H 3.225474 6.382629 7.832360 10.058911 3.485065 38 H 3.771869 2.024620 4.126163 9.658206 1.926766 39 H 5.186273 3.568069 4.906321 11.371183 2.703085 40 H 7.562354 5.763749 5.177801 14.987355 4.705402 41 H 7.497675 5.195363 5.611238 13.830286 4.698548 42 H 6.360683 3.221403 2.146713 12.972878 3.912054 43 H 3.347149 7.273249 8.611674 7.729908 5.745990 44 H 7.220654 2.096426 2.142850 12.235972 4.891906 45 H 4.092255 8.317176 9.970091 5.620736 7.052054 46 H 2.429820 5.952249 8.106647 5.641594 4.783921 47 H 5.825498 9.764322 11.602618 3.480167 8.838630 48 H 4.822833 7.866990 10.067291 3.484238 7.180196 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169650 3.064033 1.389536 3.858305 4.479689 17 C 3.531869 3.652836 1.392085 3.569157 4.867825 18 C 3.658556 4.376086 5.854066 4.257384 2.213509 19 C 4.438242 4.369293 2.442852 4.869306 5.811213 20 C 4.705961 4.807707 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430214 5.995452 5.367909 22 C 3.902427 4.461884 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167891 6.493156 24 C 4.915216 5.508061 6.981464 5.285539 3.572003 25 C 5.581861 3.462035 4.001976 6.490046 6.151606 26 C 6.145262 6.625471 8.270999 6.570160 4.715964 27 C 5.181856 5.786579 6.988445 5.292991 4.101436 28 C 7.329151 7.760194 9.367134 7.627590 5.958359 29 C 6.539213 7.055049 8.251939 6.554663 5.483143 30 C 7.503372 7.952826 9.363893 7.625705 6.284007 31 C 8.874732 9.279166 10.659615 8.923499 7.692764 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157848 2.616020 34 H 2.714709 1.085759 2.893526 4.194756 3.000043 35 H 2.150169 4.148588 3.528797 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747320 3.731808 39 H 3.705782 3.898968 2.123131 3.542351 4.879642 40 H 5.157656 5.039497 3.415598 5.665193 6.461244 41 H 5.579980 5.722162 3.413909 5.319237 6.970771 42 H 4.941488 2.860346 3.750648 6.231079 5.504989 43 H 4.934606 5.319152 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785246 7.210739 7.007645 45 H 6.334622 6.780219 8.538494 6.894190 4.845173 46 H 4.521984 5.207554 6.144329 4.512485 3.688532 47 H 8.268993 8.651646 10.348437 8.608257 6.854203 48 H 6.997462 7.504652 8.500753 6.866475 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401704 4.188872 6.810082 4.132185 4.811306 22 C 6.622012 7.215991 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707100 1.466546 9.218339 9.076055 25 C 4.522074 4.152406 7.324304 5.119995 4.785252 26 C 9.082694 9.060442 2.503789 10.443887 10.427436 27 C 8.062448 7.476691 2.472041 9.353535 8.844233 28 C 10.269845 10.044236 3.769026 11.621624 11.421969 29 C 9.376128 8.636392 3.748345 10.648627 9.991172 30 C 10.406907 9.859904 4.259135 11.720182 11.229660 31 C 11.747969 11.072214 5.686526 13.045310 12.430075 32 H 2.760759 3.816055 4.307098 3.974604 4.780515 33 H 4.116627 4.454891 3.600500 5.440114 5.705876 34 H 2.947703 4.203568 4.620013 4.235612 5.206028 35 H 4.577516 3.790574 4.033220 5.596520 4.954520 36 H 3.410555 2.925402 5.315525 4.185836 3.783053 37 H 4.577637 4.560712 4.306405 5.530249 5.511776 38 H 3.955556 2.861757 4.878233 5.004392 4.169972 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337448 4.694712 7.037936 4.003423 5.209345 43 H 7.533540 8.247662 2.209210 8.877617 9.507127 44 H 5.391185 4.668303 8.064583 5.860722 5.183907 45 H 9.207924 9.454702 2.733980 10.574562 10.798420 46 H 7.297931 6.518264 2.654316 8.542093 7.872331 47 H 11.200143 11.071679 4.642962 12.561962 12.449132 48 H 9.711860 8.716084 4.613208 10.926810 10.033999 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855581 2.533940 9.729634 0.000000 25 C 2.084465 7.646397 5.213781 8.082023 0.000000 26 C 8.894194 3.025432 11.029768 1.398348 9.194422 27 C 8.061342 3.762844 9.671652 1.398261 7.945371 28 C 9.963843 4.404580 12.121822 2.416876 10.058867 29 C 9.225600 4.943088 10.895418 2.416971 8.927089 30 C 10.118826 5.206623 12.066170 2.792830 9.941455 31 C 11.367673 6.610790 13.329290 4.220241 11.045804 32 H 4.770651 4.224788 4.817998 5.677295 5.910542 33 H 3.242815 3.771058 6.090845 4.616650 3.878310 34 H 2.644687 4.384662 5.191429 5.897553 4.125513 35 H 6.310056 4.835077 5.723780 4.810859 6.487524 36 H 5.977606 5.788435 4.313064 6.336924 6.423139 37 H 6.866264 4.695709 5.916851 5.335820 7.509460 38 H 3.744255 5.583453 5.056319 5.568234 3.225019 39 H 4.677002 7.180478 3.364923 7.309978 4.235174 40 H 4.579951 8.490246 2.155678 9.945891 5.813361 41 H 5.646057 9.351301 2.135780 9.736807 5.299497 42 H 1.077184 6.804320 4.890054 8.198350 3.140979 43 H 7.494803 1.076210 9.760313 2.939980 8.429552 44 H 3.124942 8.495845 5.741659 8.693358 1.076915 45 H 9.011459 2.729676 11.279777 2.155525 9.531984 46 H 7.459924 4.019055 8.763178 2.137852 7.239070 47 H 10.810603 5.065862 13.112111 3.397103 10.963995 48 H 9.577631 5.880652 11.040685 3.397268 9.060477 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801118 6.111396 8.060215 7.485265 8.364350 33 H 5.683077 4.930852 6.780158 6.161312 6.991120 34 H 6.904081 6.389531 8.132997 7.699899 8.489155 35 H 6.154073 4.566843 7.078236 5.745390 6.907980 36 H 7.641031 6.261806 8.679114 7.487930 8.616828 37 H 6.509844 5.479125 7.585258 6.717485 7.680346 38 H 6.877187 5.237921 7.731418 6.311412 7.489398 39 H 8.691693 6.901284 9.567388 7.968600 9.250519 40 H 11.114513 10.187387 12.340979 11.509900 12.527421 41 H 11.112878 9.373154 12.032936 10.440331 11.731623 42 H 9.171253 8.561831 10.321345 9.782362 10.604360 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808537 8.415170 10.570425 9.286779 10.335005 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306432 3.327109 0.000000 34 H 9.856703 2.570081 1.773806 0.000000 35 H 8.143554 3.051623 4.220272 4.676701 0.000000 36 H 9.884981 2.508026 4.710712 4.521308 1.771463 37 H 8.978646 2.481899 4.887175 4.824643 1.768657 38 H 8.657710 4.021543 2.529933 3.476781 3.440754 39 H 10.394501 4.259549 4.486746 4.652161 3.443395 40 H 13.879123 4.514131 6.118354 4.702424 6.482701 41 H 12.867564 5.747767 6.554957 6.208620 5.499036 42 H 11.900123 4.686920 3.637229 2.543453 6.701521 43 H 6.622182 5.159573 4.588952 5.145650 5.893028 44 H 11.350358 6.844942 4.764526 5.173377 7.097586 45 H 4.571778 6.839149 5.867977 6.892920 6.635783 46 H 4.588670 5.532923 4.465457 5.913605 3.687767 47 H 2.665194 8.940581 7.656435 8.957686 8.102582 48 H 2.666931 8.006107 6.664042 8.250513 5.947621 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028821 4.587624 2.402015 0.000000 40 H 5.014948 6.205163 5.974233 4.938198 0.000000 41 H 4.424298 6.190693 4.727871 2.497203 4.284116 42 H 6.213491 6.991139 4.555043 5.339310 4.215642 43 H 6.831302 5.669613 6.558440 8.232408 9.326660 44 H 7.099123 8.263963 3.743659 4.595568 6.582404 45 H 7.974347 6.750583 7.385395 9.197512 11.157815 46 H 5.407380 4.835834 4.356444 5.888413 9.426299 47 H 9.672786 8.510442 8.749157 10.620535 13.244720 48 H 7.710260 7.102947 6.418316 7.943955 11.844291 41 42 43 44 45 41 H 0.000000 42 H 6.129879 0.000000 43 H 10.389994 7.450786 0.000000 44 H 5.499781 4.153195 9.282429 0.000000 45 H 11.556345 9.167825 2.261198 10.224023 0.000000 46 H 8.355390 8.021549 4.768572 7.681479 4.279781 47 H 13.081436 11.122979 4.704107 11.483403 2.451529 48 H 10.377533 10.221844 6.322815 9.308922 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687078002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288748637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000305 -0.000003225 -0.000002057 2 9 0.000000169 -0.000003833 -0.000001280 3 9 0.000000433 -0.000000416 -0.000001639 4 8 -0.000000034 0.000001434 0.000000572 5 7 -0.000000643 -0.000001891 0.000002778 6 7 0.000000313 0.000000301 -0.000001208 7 7 -0.000001029 -0.000000122 0.000003959 8 7 -0.000001210 -0.000002222 0.000004994 9 7 -0.000000212 0.000005645 0.000001882 10 6 0.000000047 -0.000000362 -0.000000213 11 6 0.000000554 -0.000000707 -0.000002159 12 6 -0.000000319 -0.000002032 0.000001256 13 6 0.000000194 -0.000000376 -0.000000680 14 6 0.000000929 0.000001046 -0.000003463 15 6 0.000000398 -0.000001248 -0.000001806 16 6 0.000000183 -0.000002121 -0.000001227 17 6 0.000000074 0.000001305 -0.000000478 18 6 0.000000264 -0.000000447 -0.000001005 19 6 0.000000222 -0.000002157 -0.000001547 20 6 0.000000273 0.000001332 -0.000000706 21 6 -0.000001227 -0.000003333 0.000003364 22 6 0.000000318 -0.000002726 -0.000001487 23 6 0.000000346 -0.000000371 -0.000001428 24 6 0.000000130 0.000000758 -0.000000368 25 6 -0.000001445 -0.000000953 0.000004947 26 6 -0.000000009 0.000000068 -0.000000332 27 6 0.000000067 0.000002670 0.000000184 28 6 -0.000000025 0.000001318 0.000000431 29 6 -0.000000118 0.000003940 0.000000610 30 6 -0.000000094 0.000003272 0.000000802 31 6 0.000000001 0.000004654 0.000001337 32 1 0.000000603 -0.000001999 -0.000002795 33 1 -0.000000532 -0.000001699 0.000001704 34 1 -0.000000278 -0.000003470 0.000000599 35 1 0.000000829 0.000002348 -0.000002807 36 1 0.000001016 0.000001350 -0.000003702 37 1 0.000001272 0.000000759 -0.000004822 38 1 -0.000000424 0.000001479 0.000001895 39 1 0.000000098 0.000002643 0.000000049 40 1 0.000000329 -0.000003508 -0.000001956 41 1 0.000000290 0.000002661 -0.000000559 42 1 -0.000000931 -0.000004694 0.000002795 43 1 0.000000183 -0.000003524 -0.000001329 44 1 -0.000001566 0.000000345 0.000006197 45 1 0.000000129 -0.000001391 -0.000000742 46 1 0.000000158 0.000003184 0.000000028 47 1 -0.000000020 0.000000852 0.000000345 48 1 -0.000000011 0.000005464 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000050 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=-5.63D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.12886032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 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0.00000 0.00000 0.00000 -0.00651 D85 0.00403 -0.00000 0.00000 -0.00001 -0.00001 0.00402 D86 -3.13595 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D89 -3.03549 -0.00000 0.00000 -0.00004 -0.00004 -3.03553 D90 0.10634 -0.00000 0.00000 -0.00004 -0.00004 0.10631 D91 0.11190 -0.00000 0.00000 -0.00004 -0.00004 0.11186 D92 -3.02945 -0.00000 0.00000 -0.00004 -0.00004 -3.02949 D93 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.147680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591606 2.604997 2 9 0 -3.552944 -0.920474 1.743589 3 9 0 -6.929924 -0.948421 -1.487238 4 8 0 -0.781898 0.294419 -1.226488 5 7 0 -2.161058 1.985832 0.795442 6 7 0 1.557125 -1.052896 0.243436 7 7 0 -1.950200 2.721887 -0.316268 8 7 0 -3.767418 3.465814 0.787360 9 7 0 8.635623 0.817380 -1.739851 10 6 0 -1.499676 -0.194220 -0.122508 11 6 0 -0.867838 -1.558420 0.270545 12 6 0 -1.360724 0.809221 1.041902 13 6 0 -2.968095 -0.399478 -0.485020 14 6 0 -0.773106 -2.485080 -0.938221 15 6 0 0.485780 -1.379689 0.890905 16 6 0 -3.928625 -0.755506 0.453829 17 6 0 -3.409842 -0.237376 -1.795167 18 6 0 2.648442 -0.944547 1.073021 19 6 0 -5.262026 -0.945832 0.152874 20 6 0 -4.739060 -0.419175 -2.150579 21 6 0 -3.254294 2.433109 1.428347 22 6 0 2.387832 -1.199243 2.391992 23 6 0 -5.642917 -0.770315 -1.165505 24 6 0 3.942551 -0.573192 0.491529 25 6 0 -2.938434 3.596716 -0.272019 26 6 0 5.117085 -0.565968 1.250341 27 6 0 4.007942 -0.215530 -0.858632 28 6 0 6.324072 -0.208029 0.682073 29 6 0 5.210745 0.143218 -1.437251 30 6 0 6.377873 0.149744 -0.668847 31 6 0 7.623605 0.518304 -1.260304 32 1 0 -1.528120 -1.995597 1.020869 33 1 0 -0.314392 1.100775 1.115777 34 1 0 -1.681950 0.381170 1.986603 35 1 0 -0.089568 -2.061794 -1.669593 36 1 0 -1.750879 -2.614190 -1.399444 37 1 0 -0.400398 -3.461560 -0.634129 38 1 0 -1.004134 1.236129 -1.314551 39 1 0 -2.679876 0.031778 -2.543814 40 1 0 -5.973355 -1.216781 0.917385 41 1 0 -5.075837 -0.292610 -3.168446 42 1 0 -3.625303 1.984700 2.334773 43 1 0 3.061751 -1.176698 3.230773 44 1 0 -3.056510 4.353975 -1.028565 45 1 0 5.093221 -0.849655 2.293144 46 1 0 3.098813 -0.222903 -1.441296 47 1 0 7.227950 -0.206377 1.273775 48 1 0 5.254366 0.419804 -2.480765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532001 4.239814 6.277808 0.000000 5 N 4.945808 3.359009 6.046697 2.975090 0.000000 6 N 2.557870 5.327364 8.662342 3.073592 4.833577 7 N 5.861017 4.480915 6.296030 2.843594 1.349866 8 N 7.011070 4.494429 5.887335 4.798610 2.184217 9 N 9.332588 12.795142 15.667422 9.445990 11.151740 10 C 3.792989 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341198 2.383591 3.809154 12 C 3.549682 2.879243 6.364106 2.397010 1.444192 13 C 4.968296 2.362242 4.123332 2.410545 2.824994 14 C 3.953196 4.167445 6.369391 2.794421 4.992099 15 C 1.745063 4.153220 7.799630 2.982113 4.282709 16 C 5.203661 1.353452 3.579491 3.718561 3.279622 17 C 6.194915 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914638 4.311613 5.638747 19 C 6.511295 2.334948 2.339200 4.848959 4.315500 20 C 7.345605 4.101551 2.349470 4.125808 4.594474 21 C 5.787841 3.381580 5.783220 4.211280 1.340071 22 C 1.711849 5.982554 10.096134 5.037024 5.778069 23 C 7.454657 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607280 11.057443 5.101446 6.625331 25 C 6.977943 4.984507 6.169848 4.057934 2.082963 26 C 4.699757 8.691281 12.360058 6.455458 7.725929 27 C 4.959938 8.027173 10.980401 4.830935 6.755629 28 C 6.070183 9.959410 13.450744 7.374949 8.764891 29 C 6.275321 9.383573 12.189751 5.998255 7.919825 30 C 6.752024 10.275522 13.378087 7.182912 8.855999 31 C 8.175699 11.662277 14.629013 8.408553 10.105413 32 H 2.792025 2.403774 6.047038 3.294182 4.037722 33 H 3.250906 3.868827 7.398659 2.520908 2.072708 34 H 3.180723 2.292150 6.432465 3.337899 2.055079 35 H 4.378754 4.994738 6.932772 2.495476 5.172112 36 H 4.823064 3.999346 5.441048 3.070643 5.113313 37 H 3.908748 4.695658 7.048288 3.821493 5.900650 38 H 5.136567 4.527648 6.317996 0.971577 2.520436 39 H 6.388158 4.477819 4.487767 2.325220 3.903604 40 H 6.927740 2.574646 2.601779 5.816454 4.980482 41 H 8.293883 5.180879 2.587313 4.749076 5.422144 42 H 5.645990 2.965597 5.842215 4.860512 2.124513 43 H 2.444681 6.784656 11.051937 6.066712 6.573444 44 H 7.932841 5.979222 6.582486 4.657578 3.120406 45 H 4.431688 8.663902 12.603851 6.943611 7.931435 46 H 4.881842 7.407832 10.055051 3.920929 6.127622 47 H 6.771003 10.814728 14.443657 8.405937 9.653397 48 H 7.094602 9.859525 12.301060 6.166475 8.256785 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585281 10.849579 12.931992 0.000000 10 C 3.196134 2.957058 4.400723 10.313264 0.000000 11 C 2.477244 4.453862 5.823881 10.000094 1.553948 12 C 3.552305 2.418760 3.593668 10.376183 1.543390 13 C 4.629819 3.287477 4.147089 11.734633 1.526369 14 C 2.979504 5.374466 6.881618 10.003651 2.537978 15 C 1.293751 4.920792 6.448202 8.841263 2.524753 16 C 5.497832 4.074245 4.237542 12.850935 2.558710 17 C 5.430630 3.615928 4.528899 12.091683 2.539367 18 C 1.375108 6.043208 7.790773 6.845653 4.381685 19 C 6.820593 4.963914 4.700962 14.136335 3.846561 20 C 6.765712 4.583526 4.966760 13.438002 3.828483 21 C 6.058548 2.197211 1.319333 12.410406 3.519473 22 C 2.308199 6.444257 7.888263 7.757176 4.737668 23 C 7.342042 5.152945 5.027521 14.378016 4.311169 24 C 2.445797 6.799602 8.708887 5.379374 5.489854 25 C 6.488039 1.320565 1.351530 11.993250 4.057533 26 C 3.731523 7.950520 9.767497 4.820271 6.767897 27 C 2.814647 6.664985 8.758870 4.822746 5.556635 28 C 4.861068 8.834289 10.739943 3.501492 7.865022 29 C 4.195752 7.693196 9.828324 3.503691 6.846325 30 C 5.051555 8.723361 10.772363 2.586546 7.903960 31 C 6.444539 9.869383 11.943038 1.159134 9.221525 32 H 3.318407 4.921457 5.907283 10.901196 2.133795 33 H 2.983597 2.711941 4.198173 9.398813 2.148316 34 H 3.948010 3.294560 3.911826 10.978572 2.193774 35 H 2.718300 5.308205 7.079382 9.188228 2.805300 36 H 4.009937 5.448552 6.768677 10.943993 2.747713 37 H 3.225474 6.382628 7.832366 10.058908 3.485065 38 H 3.771871 2.024620 4.126168 9.658216 1.926765 39 H 5.186277 3.568063 4.906330 11.371194 2.703085 40 H 7.562354 5.763747 5.177814 14.987359 4.705402 41 H 7.497678 5.195356 5.611249 13.830296 4.698547 42 H 6.360679 3.221403 2.146714 12.972876 3.912060 43 H 3.347148 7.273247 8.611662 7.729909 5.745988 44 H 7.220656 2.096426 2.142850 12.235988 4.891906 45 H 4.092258 8.317134 9.970034 5.620736 7.052040 46 H 2.429817 5.952311 8.106705 5.641594 4.783944 47 H 5.825500 9.764292 11.602573 3.480167 8.838621 48 H 4.822832 7.867045 10.067344 3.484238 7.180215 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480401 0.000000 16 C 3.169650 3.064036 1.389536 3.858306 4.479688 17 C 3.531870 3.652836 1.392085 3.569160 4.867826 18 C 3.658556 4.376081 5.854066 4.257385 2.213509 19 C 4.438242 4.369295 2.442852 4.869309 5.811212 20 C 4.705962 4.807707 2.431211 4.633202 6.121451 21 C 4.792492 2.524274 3.430223 5.995458 5.367907 22 C 3.902427 4.461877 6.132111 4.768147 2.429738 23 C 5.048240 5.069986 2.784825 5.167894 6.493157 24 C 4.915217 5.508058 6.981466 5.285540 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145263 6.625451 8.270994 6.570171 4.715965 27 C 5.181856 5.786599 6.988456 5.292978 4.101436 28 C 7.329153 7.760178 9.367131 7.627598 5.958360 29 C 6.539213 7.055067 8.251951 6.554652 5.483143 30 C 7.503373 7.952827 9.363897 7.625705 6.284008 31 C 8.874733 9.279168 10.659621 8.923498 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616017 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215682 2.421214 2.687094 3.747319 3.731808 39 H 3.705783 3.898967 2.123131 3.542355 4.879643 40 H 5.157657 5.039499 3.415598 5.665195 6.461243 41 H 5.579981 5.722162 3.413908 5.319241 6.970772 42 H 4.941493 2.860347 3.750661 6.231087 5.504986 43 H 4.934606 5.319146 7.125324 5.813648 3.485945 44 H 6.436955 4.441599 4.785245 7.210740 7.007645 45 H 6.334625 6.780183 8.538482 6.894210 4.845175 46 H 4.521982 5.207593 6.144349 4.512460 3.688531 47 H 8.268995 8.651620 10.348430 8.608271 6.854204 48 H 6.997461 7.504682 8.500770 6.866456 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401715 4.188881 6.810074 4.132197 4.811315 22 C 6.622009 7.215990 1.368383 7.974847 8.487405 23 C 2.358233 2.380572 8.589994 1.383476 1.382255 24 C 7.873377 7.707103 1.466545 9.218340 9.076058 25 C 4.522076 4.152405 7.324301 5.119995 4.785250 26 C 9.082688 9.060440 2.503789 10.443882 10.427435 27 C 8.062458 7.476704 2.472042 9.353544 8.844244 28 C 10.269840 10.044235 3.769026 11.621621 11.421970 29 C 9.376138 8.636405 3.748345 10.648636 9.991184 30 C 10.406910 9.859910 4.259135 11.720186 11.229667 31 C 11.747973 11.072222 5.686527 13.045315 12.430083 32 H 2.760758 3.816055 4.307098 3.974604 4.780515 33 H 4.116629 4.454891 3.600494 5.440116 5.705876 34 H 2.947706 4.203569 4.620006 4.235615 5.206030 35 H 4.577518 3.790579 4.033221 5.596524 4.954526 36 H 3.410558 2.925406 5.315526 4.185840 3.783057 37 H 4.577637 4.560715 4.306407 5.530251 5.511779 38 H 3.955556 2.861755 4.878233 5.004391 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159742 8.836264 3.390063 1.079579 42 H 3.337466 4.694725 7.037925 4.003443 5.209361 43 H 7.533537 8.247661 2.209210 8.877614 9.507126 44 H 5.391184 4.668300 8.064582 5.860721 5.183903 45 H 9.207912 9.454695 2.733980 10.574551 10.798414 46 H 7.297948 6.518284 2.654316 8.542109 7.872348 47 H 11.200135 11.071675 4.642962 12.561955 12.449129 48 H 9.711875 8.716102 4.613208 10.926825 10.034016 21 22 23 24 25 21 C 0.000000 22 C 6.779099 0.000000 23 C 4.763980 8.793901 0.000000 24 C 7.855575 2.533940 9.729636 0.000000 25 C 2.084465 7.646391 5.213780 8.082023 0.000000 26 C 8.894163 3.025430 11.029765 1.398348 9.194395 27 C 8.061367 3.762845 9.671662 1.398261 7.945406 28 C 9.963816 4.404579 12.121821 2.416877 10.058847 29 C 9.225624 4.943090 10.895429 2.416971 8.927124 30 C 10.118825 5.206623 12.066175 2.792830 9.941463 31 C 11.367674 6.610791 13.329297 4.220242 11.045814 32 H 4.770655 4.224788 4.817998 5.677295 5.910542 33 H 3.242813 3.771051 6.090846 4.616645 3.878311 34 H 2.644687 4.384652 5.191431 5.897547 4.125513 35 H 6.310061 4.835078 5.723785 4.810860 6.487526 36 H 5.977615 5.788436 4.313069 6.336924 6.423140 37 H 6.866269 4.695713 5.916854 5.335821 7.509461 38 H 3.744258 5.583452 5.056317 5.568237 3.225021 39 H 4.677008 7.180478 3.364922 7.309983 4.235173 40 H 4.579963 8.490243 2.155678 9.945891 5.813362 41 H 5.646066 9.351300 2.135780 9.736811 5.299494 42 H 1.077184 6.804305 4.890073 8.198340 3.140979 43 H 7.494790 1.076210 9.760310 2.939980 8.429547 44 H 3.124942 8.495840 5.741655 8.693361 1.076915 45 H 9.011405 2.729672 11.279770 2.155525 9.531934 46 H 7.459975 4.019059 8.763194 2.137852 7.239134 47 H 10.810561 5.065860 13.112107 3.397103 10.963958 48 H 9.577675 5.880654 11.040701 3.397269 9.060536 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111395 8.060217 7.485264 8.364350 33 H 5.683052 4.930874 6.780138 6.161331 6.991120 34 H 6.904059 6.389545 8.132979 7.699912 8.489153 35 H 6.154083 4.566830 7.078245 5.745379 6.907980 36 H 7.641041 6.261795 8.679122 7.487920 8.616828 37 H 6.509862 5.479104 7.585272 6.717467 7.680344 38 H 6.877175 5.237946 7.731410 6.311437 7.489406 39 H 8.691692 6.901298 9.567389 7.968614 9.250527 40 H 11.114507 10.187396 12.340975 11.509909 12.527424 41 H 11.112878 9.373166 12.032938 10.440343 11.731631 42 H 9.171218 8.561850 10.321315 9.782381 10.604355 43 H 2.918817 4.306083 4.251697 5.305732 5.288019 44 H 9.808512 8.415209 10.570406 9.286820 10.335016 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306433 3.327110 0.000000 34 H 9.856702 2.570083 1.773805 0.000000 35 H 8.143553 3.051623 4.220270 4.676700 0.000000 36 H 9.884981 2.508026 4.710711 4.521310 1.771463 37 H 8.978644 2.481899 4.887174 4.824643 1.768657 38 H 8.657719 4.021542 2.529932 3.476781 3.440753 39 H 10.394510 4.259549 4.486744 4.652162 3.443400 40 H 13.879127 4.514131 6.118357 4.702428 6.482704 41 H 12.867573 5.747767 6.554956 6.208621 5.499041 42 H 11.900119 4.686927 3.637226 2.543453 6.701528 43 H 6.622183 5.159572 4.588947 5.145640 5.893029 44 H 11.350372 6.844941 4.764528 5.173377 7.097588 45 H 4.571778 6.839153 5.867934 6.892883 6.635802 46 H 4.588670 5.532920 4.465502 5.913636 3.687738 47 H 2.665195 8.940583 7.656405 8.957659 8.102596 48 H 2.666931 8.006105 6.664075 8.250536 5.947601 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028823 4.587628 2.402012 0.000000 40 H 5.014952 6.205165 5.974233 4.938198 0.000000 41 H 4.424302 6.190698 4.727868 2.497203 4.284116 42 H 6.213504 6.991147 4.555047 5.339320 4.215663 43 H 6.831303 5.669616 6.558439 8.232409 9.326656 44 H 7.099123 8.263964 3.743661 4.595565 6.582403 45 H 7.974365 6.750617 7.385371 9.197507 11.157804 46 H 5.407358 4.835793 4.356491 5.888434 9.426314 47 H 9.672799 8.510465 8.749141 10.620534 13.244712 48 H 7.710243 7.102916 6.418354 7.943975 11.844305 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389993 7.450769 0.000000 44 H 5.499775 4.153195 9.282426 0.000000 45 H 11.556341 9.167768 2.261188 10.223974 0.000000 46 H 8.355406 8.021593 4.768577 7.681547 4.279781 47 H 13.081436 11.122934 4.704102 11.483367 2.451528 48 H 10.377550 10.221880 6.322819 9.308988 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684609287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286280008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2707 46. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003726 -0.000002086 2 9 0.000000188 -0.000003744 -0.000001572 3 9 0.000000350 -0.000000420 -0.000001687 4 8 -0.000000085 0.000001561 0.000000441 5 7 -0.000001014 -0.000002016 0.000002912 6 7 0.000000387 0.000000117 -0.000001296 7 7 -0.000000999 -0.000000507 0.000003859 8 7 -0.000001551 -0.000002865 0.000004654 9 7 -0.000000274 0.000005646 0.000001915 10 6 -0.000000019 -0.000000390 -0.000000161 11 6 0.000000476 -0.000000770 -0.000002122 12 6 -0.000000548 -0.000001891 0.000001210 13 6 0.000000050 -0.000000422 -0.000000510 14 6 0.000000927 0.000001065 -0.000003415 15 6 0.000000402 -0.000000883 -0.000001718 16 6 0.000000230 -0.000002060 -0.000001116 17 6 0.000000307 0.000001326 -0.000000312 18 6 0.000000177 -0.000000711 -0.000001034 19 6 0.000000419 -0.000002131 -0.000001516 20 6 0.000000220 0.000001330 -0.000000837 21 6 -0.000000734 -0.000003121 0.000003512 22 6 0.000000173 -0.000002321 -0.000001313 23 6 0.000000296 -0.000000441 -0.000001166 24 6 0.000000138 0.000000720 -0.000000456 25 6 -0.000001223 -0.000000322 0.000005321 26 6 0.000000187 0.000000117 -0.000000311 27 6 0.000000126 0.000002715 0.000000040 28 6 0.000000009 0.000001347 0.000000142 29 6 0.000000096 0.000003993 0.000000802 30 6 -0.000000064 0.000003293 0.000000808 31 6 -0.000000202 0.000004558 0.000001422 32 1 0.000000635 -0.000002053 -0.000002791 33 1 -0.000000497 -0.000001723 0.000001698 34 1 -0.000000334 -0.000003429 0.000000556 35 1 0.000000830 0.000002362 -0.000002799 36 1 0.000001010 0.000001366 -0.000003686 37 1 0.000001267 0.000000759 -0.000004816 38 1 -0.000000386 0.000001538 0.000001795 39 1 0.000000148 0.000002666 -0.000000016 40 1 0.000000372 -0.000003493 -0.000002004 41 1 0.000000250 0.000002673 -0.000000657 42 1 -0.000000915 -0.000004640 0.000002696 43 1 0.000000172 -0.000003467 -0.000001328 44 1 -0.000001572 0.000000351 0.000006141 45 1 0.000000115 -0.000001447 -0.000000700 46 1 0.000000119 0.000003208 0.000000053 47 1 -0.000000069 0.000000807 0.000000321 48 1 -0.000000039 0.000005476 0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006141 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000063 Search for a local minimum. Step number 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= -4.09D-12 DEPred=-1.15D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.38419158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00001 0.00001 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00509 D4 3.13504 -0.00000 0.00000 -0.00001 -0.00001 3.13503 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 -0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 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0.00001 0.00001 0.01255 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.854141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591613 2.605005 2 9 0 -3.552943 -0.920454 1.743596 3 9 0 -6.929923 -0.948427 -1.487232 4 8 0 -0.781896 0.294411 -1.226490 5 7 0 -2.161056 1.985836 0.795428 6 7 0 1.557125 -1.052897 0.243443 7 7 0 -1.950191 2.721886 -0.316284 8 7 0 -3.767420 3.465811 0.787328 9 7 0 8.635612 0.817403 -1.739852 10 6 0 -1.499674 -0.194221 -0.122507 11 6 0 -0.867839 -1.558420 0.270555 12 6 0 -1.360722 0.809227 1.041898 13 6 0 -2.968094 -0.399479 -0.485018 14 6 0 -0.773109 -2.485088 -0.938206 15 6 0 0.485780 -1.379689 0.890914 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409839 -0.237389 -1.795166 18 6 0 2.648443 -0.944551 1.073026 19 6 0 -5.262025 -0.945824 0.152880 20 6 0 -4.739058 -0.419189 -2.150577 21 6 0 -3.254296 2.433113 1.428324 22 6 0 2.387835 -1.199246 2.391998 23 6 0 -5.642915 -0.770319 -1.165500 24 6 0 3.942551 -0.573193 0.491532 25 6 0 -2.938427 3.596714 -0.272044 26 6 0 5.117095 -0.566027 1.250327 27 6 0 4.007928 -0.215470 -0.858613 28 6 0 6.324081 -0.208082 0.682058 29 6 0 5.210729 0.143284 -1.437232 30 6 0 6.377868 0.149754 -0.668845 31 6 0 7.623597 0.518321 -1.260303 32 1 0 -1.528121 -1.995592 1.020882 33 1 0 -0.314390 1.100780 1.115771 34 1 0 -1.681950 0.381182 1.986600 35 1 0 -0.089570 -2.061806 -1.669581 36 1 0 -1.750882 -2.614199 -1.399427 37 1 0 -0.400402 -3.461566 -0.634108 38 1 0 -1.004130 1.236121 -1.314559 39 1 0 -2.679872 0.031757 -2.543815 40 1 0 -5.973354 -1.216765 0.917394 41 1 0 -5.075834 -0.292633 -3.168446 42 1 0 -3.625311 1.984706 2.334748 43 1 0 3.061755 -1.176696 3.230777 44 1 0 -3.056500 4.353969 -1.028595 45 1 0 5.093242 -0.849769 2.293116 46 1 0 3.098790 -0.222801 -1.441264 47 1 0 7.227968 -0.206476 1.273746 48 1 0 5.254339 0.419920 -2.480734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532009 4.239812 6.277807 0.000000 5 N 4.945824 3.359002 6.046695 2.975088 0.000000 6 N 2.557870 5.327363 8.662339 3.073591 4.833575 7 N 5.861031 4.480911 6.296034 2.843594 1.349866 8 N 7.011088 4.494416 5.887320 4.798604 2.184216 9 N 9.332587 12.795134 15.667414 9.445979 11.151723 10 C 3.792996 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549697 2.879238 6.364105 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824992 14 C 3.953191 4.167447 6.369389 2.794422 4.992097 15 C 1.745062 4.153221 7.799629 2.982115 4.282711 16 C 5.203667 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311615 5.638750 19 C 6.511299 2.334947 2.339200 4.848958 4.315496 20 C 7.345608 4.101550 2.349470 4.125808 4.594473 21 C 5.787859 3.381567 5.783208 4.211276 1.340071 22 C 1.711849 5.982558 10.096135 5.037028 5.778078 23 C 7.454660 3.585159 1.338515 4.976633 4.854377 24 C 3.973770 7.607278 11.057440 5.101444 6.625329 25 C 6.977959 4.984500 6.169848 4.057931 2.082963 26 C 4.699758 8.691289 12.360061 6.455468 7.725957 27 C 4.959937 8.027158 10.980390 4.830913 6.755587 28 C 6.070184 9.959414 13.450745 7.374955 8.764911 29 C 6.275320 9.383557 12.189739 5.998233 7.919783 30 C 6.752023 10.275516 13.378081 7.182904 8.855987 31 C 8.175698 11.662270 14.629005 8.408543 10.105398 32 H 2.792025 2.403777 6.047036 3.294183 4.037722 33 H 3.250923 3.868822 7.398658 2.520908 2.072708 34 H 3.180739 2.292144 6.432464 3.337900 2.055078 35 H 4.378750 4.994739 6.932769 2.495477 5.172111 36 H 4.823060 3.999349 5.441044 3.070644 5.113311 37 H 3.908738 4.695662 7.048285 3.821494 5.900649 38 H 5.136577 4.527645 6.317997 0.971577 2.520435 39 H 6.388161 4.477818 4.487768 2.325220 3.903606 40 H 6.927744 2.574645 2.601779 5.816453 4.980477 41 H 8.293886 5.180879 2.587313 4.749076 5.422145 42 H 5.646009 2.965578 5.842196 4.860507 2.124512 43 H 2.444682 6.784660 11.051938 6.066716 6.573453 44 H 7.932856 5.979217 6.582488 4.657575 3.120407 45 H 4.431690 8.663918 12.603858 6.943631 7.931491 46 H 4.881839 7.407807 10.055034 3.920887 6.127548 47 H 6.771005 10.814739 14.443661 8.405950 9.653434 48 H 7.094600 9.859503 12.301043 6.166443 8.256719 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849555 12.931973 0.000000 10 C 3.196133 2.957059 4.400717 10.313255 0.000000 11 C 2.477244 4.453862 5.823876 10.000093 1.553948 12 C 3.552304 2.418759 3.593667 10.376170 1.543390 13 C 4.629818 3.287479 4.147078 11.734624 1.526369 14 C 2.979505 5.374466 6.881611 10.003655 2.537978 15 C 1.293751 4.920793 6.448203 8.841262 2.524754 16 C 5.497831 4.074245 4.237529 12.850926 2.558710 17 C 5.430627 3.615934 4.528889 12.091673 2.539366 18 C 1.375108 6.043209 7.790778 6.845653 4.381685 19 C 6.820591 4.963915 4.700946 14.136326 3.846560 20 C 6.765710 4.583532 4.966749 13.437993 3.828483 21 C 6.058546 2.197211 1.319333 12.410390 3.519468 22 C 2.308199 6.444263 7.888275 7.757176 4.737672 23 C 7.342040 5.152949 5.027506 14.378007 4.311168 24 C 2.445796 6.799597 8.708887 5.379374 5.489852 25 C 6.488035 1.320565 1.351530 11.993224 4.057532 26 C 3.731521 7.950546 9.767533 4.820271 6.767906 27 C 2.814649 6.664935 8.758824 4.822745 5.556616 28 C 4.861066 8.834306 10.739970 3.501492 7.865027 29 C 4.195753 7.693145 9.828276 3.503690 6.846307 30 C 5.051555 8.723344 10.772351 2.586546 7.903953 31 C 6.444538 9.869361 11.943022 1.159134 9.221517 32 H 3.318407 4.921458 5.907278 10.901196 2.133795 33 H 2.983597 2.711938 4.198174 9.398799 2.148316 34 H 3.948010 3.294560 3.911826 10.978562 2.193774 35 H 2.718301 5.308205 7.079374 9.188231 2.805300 36 H 4.009937 5.448553 6.768667 10.943996 2.747712 37 H 3.225476 6.382628 7.832359 10.058917 3.485065 38 H 3.771869 2.024619 4.126163 9.658200 1.926766 39 H 5.186273 3.568070 4.906323 11.371183 2.703085 40 H 7.562352 5.763747 5.177797 14.987351 4.705401 41 H 7.497675 5.195364 5.611239 13.830287 4.698548 42 H 6.360679 3.221403 2.146713 12.972865 3.912053 43 H 3.347149 7.273252 8.611676 7.729907 5.745991 44 H 7.220652 2.096426 2.142850 12.235959 4.891905 45 H 4.092254 8.317189 9.970103 5.620737 7.052058 46 H 2.429821 5.952224 8.106622 5.641594 4.783911 47 H 5.825497 9.764328 11.602623 3.480167 8.838632 48 H 4.822834 7.866965 10.067265 3.484237 7.180188 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169650 3.064033 1.389536 3.858307 4.479689 17 C 3.531868 3.652837 1.392085 3.569156 4.867825 18 C 3.658556 4.376084 5.854066 4.257384 2.213509 19 C 4.438242 4.369292 2.442852 4.869308 5.811212 20 C 4.705960 4.807708 2.431211 4.633198 6.121450 21 C 4.792489 2.524273 3.430214 5.995452 5.367908 22 C 3.902427 4.461884 6.132113 4.768145 2.429738 23 C 5.048239 5.069985 2.784825 5.167892 6.493156 24 C 4.915216 5.508057 6.981463 5.285540 3.572003 25 C 5.581860 3.462035 4.001975 6.490045 6.151606 26 C 6.145261 6.625472 8.271000 6.570158 4.715963 27 C 5.181856 5.786566 6.988441 5.292997 4.101436 28 C 7.329151 7.760193 9.367134 7.627589 5.958359 29 C 6.539214 7.055036 8.251935 6.554669 5.483143 30 C 7.503372 7.952818 9.363890 7.625708 6.284007 31 C 8.874732 9.279157 10.659613 8.923502 7.692764 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157847 2.616020 34 H 2.714709 1.085759 2.893526 4.194756 3.000041 35 H 2.150169 4.148587 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747320 3.731810 39 H 3.705781 3.898969 2.123131 3.542349 4.879642 40 H 5.157656 5.039496 3.415598 5.665196 6.461243 41 H 5.579979 5.722163 3.413909 5.319236 6.970771 42 H 4.941487 2.860346 3.750648 6.231079 5.504987 43 H 4.934606 5.319153 7.125326 5.813647 3.485945 44 H 6.436954 4.441599 4.785245 7.210738 7.007646 45 H 6.334621 6.780226 8.538496 6.894184 4.845172 46 H 4.521985 5.207535 6.144322 4.512495 3.688532 47 H 8.268992 8.651648 10.348438 8.608254 6.854203 48 H 6.997463 7.504634 8.500747 6.866484 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401702 4.188873 6.810079 4.132184 4.811307 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707100 1.466546 9.218337 9.076055 25 C 4.522072 4.152407 7.324303 5.119992 4.785252 26 C 9.082694 9.060444 2.503789 10.443886 10.427438 27 C 8.062444 7.476689 2.472041 9.353532 8.844231 28 C 10.269844 10.044237 3.769026 11.621623 11.421971 29 C 9.376124 8.636389 3.748345 10.648623 9.991170 30 C 10.406904 9.859903 4.259135 11.720180 11.229660 31 C 11.747965 11.072213 5.686526 13.045308 12.430074 32 H 2.760759 3.816053 4.307098 3.974603 4.780513 33 H 4.116626 4.454892 3.600498 5.440114 5.705876 34 H 2.947703 4.203569 4.620009 4.235612 5.206029 35 H 4.577518 3.790575 4.033220 5.596523 4.954521 36 H 3.410558 2.925401 5.315525 4.185839 3.783052 37 H 4.577639 4.560711 4.306406 5.530251 5.511775 38 H 3.955555 2.861757 4.878235 5.004391 4.169972 39 H 3.341415 1.079707 6.513498 3.859449 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390064 1.079580 42 H 3.337446 4.694713 7.037932 4.003422 5.209346 43 H 7.533539 8.247662 2.209210 8.877616 9.507127 44 H 5.391182 4.668303 8.064583 5.860719 5.183907 45 H 9.207926 9.454705 2.733980 10.574563 10.798422 46 H 7.297925 6.518260 2.654315 8.542088 7.872328 47 H 11.200143 11.071681 4.642962 12.561962 12.449134 48 H 9.711854 8.716080 4.613208 10.926806 10.033996 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763969 8.793902 0.000000 24 C 7.855575 2.533940 9.729634 0.000000 25 C 2.084465 7.646399 5.213780 8.082019 0.000000 26 C 8.894196 3.025432 11.029768 1.398348 9.194426 27 C 8.061326 3.762843 9.671650 1.398261 7.945354 28 C 9.963841 4.404580 12.121822 2.416876 10.058868 29 C 9.225582 4.943088 10.895416 2.416971 8.927070 30 C 10.118816 5.206623 12.066169 2.792830 9.941445 31 C 11.367661 6.610790 13.329289 4.220241 11.045792 32 H 4.770651 4.224788 4.817996 5.677295 5.910542 33 H 3.242815 3.771060 6.090845 4.616644 3.878310 34 H 2.644687 4.384660 5.191429 5.897547 4.125513 35 H 6.310056 4.835076 5.723782 4.810860 6.487523 36 H 5.977607 5.788435 4.313066 6.336924 6.423138 37 H 6.866264 4.695708 5.916851 5.335823 7.509460 38 H 3.744254 5.583457 5.056318 5.568234 3.225018 39 H 4.677003 7.180479 3.364923 7.309979 4.235176 40 H 4.579949 8.490244 2.155678 9.945889 5.813358 41 H 5.646059 9.351301 2.135780 9.736807 5.299498 42 H 1.077184 6.804319 4.890054 8.198343 3.140979 43 H 7.494803 1.076210 9.760312 2.939979 8.429555 44 H 3.124942 8.495848 5.741656 8.693355 1.076915 45 H 9.011469 2.729677 11.279779 2.155525 9.531997 46 H 7.459900 4.019055 8.763175 2.137852 7.239044 47 H 10.810606 5.065863 13.112112 3.397103 10.964001 48 H 9.577607 5.880651 11.040682 3.397268 9.060450 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683079 4.930835 6.780156 6.161295 6.991110 34 H 6.904080 6.389518 8.132993 7.699885 8.489146 35 H 6.154070 4.566849 7.078235 5.745396 6.907983 36 H 7.641029 6.261811 8.679113 7.487935 8.616831 37 H 6.509840 5.479135 7.585257 6.717496 7.680351 38 H 6.877192 5.237912 7.731421 6.311403 7.489395 39 H 8.691695 6.901282 9.567390 7.968598 9.250519 40 H 11.114512 10.187384 12.340977 11.509896 12.527418 41 H 11.112880 9.373154 12.032938 10.440330 11.731624 42 H 9.171253 8.561815 10.321342 9.782345 10.604349 43 H 2.918822 4.306079 4.251700 5.305728 5.288017 44 H 9.808543 8.415153 10.570427 9.286760 10.334996 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306421 3.327111 0.000000 34 H 9.856693 2.570083 1.773806 0.000000 35 H 8.143557 3.051623 4.220270 4.676700 0.000000 36 H 9.884984 2.508026 4.710712 4.521310 1.771463 37 H 8.978652 2.481899 4.887175 4.824644 1.768657 38 H 8.657705 4.021544 2.529933 3.476782 3.440754 39 H 10.394500 4.259547 4.486746 4.652162 3.443394 40 H 13.879120 4.514131 6.118353 4.702424 6.482704 41 H 12.867565 5.747765 6.554958 6.208621 5.499036 42 H 11.900111 4.686921 3.637229 2.543453 6.701521 43 H 6.622182 5.159573 4.588955 5.145648 5.893028 44 H 11.350346 6.844941 4.764526 5.173377 7.097585 45 H 4.571779 6.839147 5.867986 6.892925 6.635777 46 H 4.588670 5.532925 4.465433 5.913588 3.687778 47 H 2.665194 8.940580 7.656438 8.957686 8.102579 48 H 2.666931 8.006109 6.664020 8.250496 5.947630 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028817 4.587622 2.402015 0.000000 40 H 5.014953 6.205166 5.974232 4.938198 0.000000 41 H 4.424296 6.190692 4.727871 2.497204 4.284116 42 H 6.213492 6.991139 4.555043 5.339312 4.215639 43 H 6.831302 5.669612 6.558444 8.232410 9.326658 44 H 7.099121 8.263962 3.743658 4.595569 6.582400 45 H 7.974342 6.750574 7.385404 9.197516 11.157815 46 H 5.407389 4.835850 4.356427 5.888408 9.426295 47 H 9.672783 8.510438 8.749163 10.620538 13.244719 48 H 7.710268 7.102962 6.418301 7.943951 11.844286 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389994 7.450785 0.000000 44 H 5.499781 4.153195 9.282433 0.000000 45 H 11.556347 9.167832 2.261200 10.224037 0.000000 46 H 8.355388 8.021527 4.768570 7.681452 4.279781 47 H 13.081439 11.122980 4.704107 11.483411 2.451530 48 H 10.377532 10.221821 6.322814 9.308893 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689488103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291158707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2691 1509. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000261 -0.000003133 -0.000002058 2 9 0.000000208 -0.000003876 -0.000001092 3 9 0.000000514 -0.000000405 -0.000001605 4 8 -0.000000025 0.000001306 0.000000623 5 7 -0.000000579 -0.000001873 0.000002850 6 7 0.000000182 0.000000326 -0.000001172 7 7 -0.000001003 0.000000159 0.000003796 8 7 -0.000001018 -0.000002152 0.000005097 9 7 -0.000000091 0.000005669 0.000001840 10 6 0.000000154 -0.000000369 -0.000000324 11 6 0.000000601 -0.000000659 -0.000002123 12 6 -0.000000179 -0.000002199 0.000001217 13 6 0.000000314 -0.000000327 -0.000000774 14 6 0.000000945 0.000001058 -0.000003479 15 6 0.000000429 -0.000001330 -0.000001902 16 6 0.000000140 -0.000002123 -0.000001265 17 6 -0.000000092 0.000001301 -0.000000608 18 6 0.000000302 -0.000000392 -0.000001058 19 6 0.000000063 -0.000002179 -0.000001620 20 6 0.000000310 0.000001334 -0.000000604 21 6 -0.000001582 -0.000003225 0.000003319 22 6 0.000000307 -0.000002802 -0.000001445 23 6 0.000000375 -0.000000347 -0.000001558 24 6 0.000000176 0.000000780 -0.000000363 25 6 -0.000001544 -0.000001157 0.000004917 26 6 0.000000039 0.000000081 -0.000000323 27 6 0.000000113 0.000002680 0.000000141 28 6 -0.000000014 0.000001399 0.000000230 29 6 0.000000090 0.000003921 0.000000690 30 6 0.000000082 0.000003321 0.000000710 31 6 -0.000000510 0.000004514 0.000001552 32 1 0.000000605 -0.000001980 -0.000002800 33 1 -0.000000515 -0.000001689 0.000001719 34 1 -0.000000306 -0.000003492 0.000000666 35 1 0.000000812 0.000002334 -0.000002788 36 1 0.000001008 0.000001345 -0.000003710 37 1 0.000001268 0.000000762 -0.000004821 38 1 -0.000000451 0.000001494 0.000001940 39 1 0.000000077 0.000002634 0.000000093 40 1 0.000000320 -0.000003517 -0.000001932 41 1 0.000000317 0.000002656 -0.000000493 42 1 -0.000000910 -0.000004711 0.000002818 43 1 0.000000206 -0.000003529 -0.000001297 44 1 -0.000001544 0.000000314 0.000006235 45 1 0.000000114 -0.000001362 -0.000000735 46 1 0.000000146 0.000003159 0.000000028 47 1 -0.000000077 0.000000858 0.000000354 48 1 -0.000000041 0.000005424 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001976 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 0.000000099 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= -1.59D-11 DEPred=-1.85D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.49032545D-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: 0.34272 0.65728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 -0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 0.00000 -0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -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 0.000156 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.357795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591605 2.605001 2 9 0 -3.552945 -0.920469 1.743591 3 9 0 -6.929922 -0.948425 -1.487239 4 8 0 -0.781897 0.294419 -1.226486 5 7 0 -2.161061 1.985833 0.795439 6 7 0 1.557126 -1.052896 0.243439 7 7 0 -1.950198 2.721889 -0.316270 8 7 0 -3.767425 3.465810 0.787349 9 7 0 8.635621 0.817381 -1.739855 10 6 0 -1.499675 -0.194219 -0.122506 11 6 0 -0.867837 -1.558418 0.270549 12 6 0 -1.360726 0.809224 1.041903 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773106 -2.485080 -0.938215 15 6 0 0.485781 -1.379687 0.890909 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409840 -0.237379 -1.795167 18 6 0 2.648443 -0.944547 1.073023 19 6 0 -5.262025 -0.945831 0.152873 20 6 0 -4.739057 -0.419179 -2.150579 21 6 0 -3.254301 2.433108 1.428339 22 6 0 2.387834 -1.199239 2.391995 23 6 0 -5.642915 -0.770318 -1.165505 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938435 3.596716 -0.272025 26 6 0 5.117090 -0.565987 1.250335 27 6 0 4.007939 -0.215512 -0.858627 28 6 0 6.324076 -0.208048 0.682066 29 6 0 5.210741 0.143236 -1.437246 30 6 0 6.377873 0.149744 -0.668848 31 6 0 7.623604 0.518305 -1.260307 32 1 0 -1.528119 -1.995594 1.020875 33 1 0 -0.314394 1.100779 1.115779 34 1 0 -1.681954 0.381174 1.986604 35 1 0 -0.089568 -2.061795 -1.669588 36 1 0 -1.750880 -2.614191 -1.399437 37 1 0 -0.400398 -3.461560 -0.634122 38 1 0 -1.004132 1.236130 -1.314550 39 1 0 -2.679873 0.031774 -2.543814 40 1 0 -5.973354 -1.216779 0.917385 41 1 0 -5.075834 -0.292616 -3.168448 42 1 0 -3.625314 1.984698 2.334763 43 1 0 3.061754 -1.176692 3.230775 44 1 0 -3.056509 4.353975 -1.028572 45 1 0 5.093229 -0.849692 2.293134 46 1 0 3.098806 -0.222871 -1.441287 47 1 0 7.227958 -0.206412 1.273763 48 1 0 5.254358 0.419838 -2.480757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945813 3.359006 6.046696 2.975089 0.000000 6 N 2.557870 5.327365 8.662341 3.073592 4.833580 7 N 5.861021 4.480914 6.296032 2.843594 1.349866 8 N 7.011077 4.494424 5.887326 4.798607 2.184217 9 N 9.332587 12.795141 15.667419 9.445987 11.151742 10 C 3.792991 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549687 2.879240 6.364105 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824993 14 C 3.953195 4.167444 6.369389 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982113 4.282711 16 C 5.203664 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914637 4.311613 5.638751 19 C 6.511298 2.334947 2.339200 4.848959 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594472 21 C 5.787849 3.381575 5.783212 4.211278 1.340071 22 C 1.711849 5.982557 10.096135 5.037024 5.778073 23 C 7.454659 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607281 11.057442 5.101445 6.625335 25 C 6.977948 4.984505 6.169848 4.057933 2.082963 26 C 4.699757 8.691286 12.360059 6.455462 7.725943 27 C 4.959938 8.027170 10.980397 4.830929 6.755621 28 C 6.070184 9.959414 13.450744 7.374951 8.764903 29 C 6.275321 9.383570 12.189747 5.998249 7.919818 30 C 6.752024 10.275522 13.378084 7.182910 8.856001 31 C 8.175698 11.662277 14.629009 8.408550 10.105415 32 H 2.792025 2.403774 6.047038 3.294182 4.037722 33 H 3.250911 3.868824 7.398659 2.520909 2.072708 34 H 3.180730 2.292146 6.432463 3.337899 2.055079 35 H 4.378753 4.994736 6.932769 2.495477 5.172112 36 H 4.823063 3.999344 5.441044 3.070644 5.113312 37 H 3.908745 4.695658 7.048286 3.821494 5.900650 38 H 5.136569 4.527647 6.317997 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903604 40 H 6.927743 2.574646 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422143 42 H 5.645999 2.965588 5.842203 4.860509 2.124513 43 H 2.444681 6.784659 11.051938 6.066711 6.573448 44 H 7.932846 5.979222 6.582488 4.657577 3.120406 45 H 4.431689 8.663910 12.603854 6.943617 7.931458 46 H 4.881841 7.407825 10.055045 3.920916 6.127603 47 H 6.771004 10.814734 14.443659 8.405941 9.653414 48 H 7.094602 9.859519 12.301053 6.166466 8.256770 6 7 8 9 10 6 N 0.000000 7 N 5.183010 0.000000 8 N 7.004669 2.252489 0.000000 9 N 7.585280 10.849577 12.931995 0.000000 10 C 3.196135 2.957059 4.400720 10.313262 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552309 2.418760 3.593668 10.376184 1.543390 13 C 4.629819 3.287479 4.147083 11.734631 1.526369 14 C 2.979504 5.374466 6.881614 10.003651 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497833 4.074246 4.237536 12.850933 2.558710 17 C 5.430629 3.615931 4.528892 12.091679 2.539367 18 C 1.375108 6.043210 7.790778 6.845653 4.381686 19 C 6.820593 4.963916 4.700954 14.136332 3.846561 20 C 6.765711 4.583529 4.966753 13.437998 3.828483 21 C 6.058551 2.197211 1.319333 12.410410 3.519471 22 C 2.308199 6.444258 7.888269 7.757176 4.737669 23 C 7.342041 5.152947 5.027512 14.378013 4.311168 24 C 2.445797 6.799604 8.708892 5.379374 5.489855 25 C 6.488040 1.320565 1.351530 11.993248 4.057533 26 C 3.731522 7.950531 9.767515 4.820270 6.767901 27 C 2.814648 6.664973 8.758861 4.822745 5.556630 28 C 4.861067 8.834298 10.739959 3.501492 7.865025 29 C 4.195752 7.693185 9.828316 3.503690 6.846321 30 C 5.051555 8.723360 10.772366 2.586546 7.903959 31 C 6.444538 9.869381 11.943041 1.159134 9.221524 32 H 3.318407 4.921458 5.907280 10.901195 2.133795 33 H 2.983602 2.711940 4.198174 9.398815 2.148316 34 H 3.948014 3.294560 3.911826 10.978575 2.193774 35 H 2.718300 5.308206 7.079378 9.188227 2.805300 36 H 4.009936 5.448553 6.768671 10.943992 2.747712 37 H 3.225473 6.382628 7.832362 10.058907 3.485065 38 H 3.771871 2.024620 4.126166 9.658213 1.926766 39 H 5.186275 3.568066 4.906324 11.371189 2.703085 40 H 7.562354 5.763748 5.177806 14.987358 4.705402 41 H 7.497676 5.195359 5.611241 13.830292 4.698548 42 H 6.360683 3.221403 2.146713 12.972882 3.912056 43 H 3.347149 7.273247 8.611668 7.729908 5.745988 44 H 7.220657 2.096426 2.142850 12.235985 4.891906 45 H 4.092257 8.317154 9.970062 5.620736 7.052046 46 H 2.429819 5.952287 8.106684 5.641594 4.783935 47 H 5.825499 9.764307 11.602597 3.480167 8.838625 48 H 4.822833 7.867025 10.067326 3.484238 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858305 4.479689 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376085 5.854066 4.257384 2.213509 19 C 4.438242 4.369293 2.442852 4.869307 5.811213 20 C 4.705962 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367909 22 C 3.902427 4.461880 6.132112 4.768147 2.429738 23 C 5.048240 5.069985 2.784825 5.167892 6.493157 24 C 4.915216 5.508062 6.981465 5.285539 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145263 6.625462 8.270996 6.570166 4.715964 27 C 5.181856 5.786593 6.988452 5.292983 4.101436 28 C 7.329152 7.760188 9.367132 7.627594 5.958360 29 C 6.539213 7.055062 8.251947 6.554656 5.483143 30 C 7.503373 7.952830 9.363896 7.625704 6.284008 31 C 8.874732 9.279170 10.659619 8.923498 7.692765 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157847 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000042 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747320 3.731808 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157656 5.039497 3.415598 5.665194 6.461243 41 H 5.579981 5.722162 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750653 6.231082 5.504988 43 H 4.934606 5.319149 7.125325 5.813648 3.485945 44 H 6.436955 4.441599 4.785246 7.210740 7.007646 45 H 6.334624 6.780201 8.538487 6.894201 4.845174 46 H 4.521983 5.207579 6.144340 4.512469 3.688532 47 H 8.268994 8.651634 10.348433 8.608264 6.854204 48 H 6.997461 7.504672 8.500763 6.866463 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188876 6.810080 4.132190 4.811309 22 C 6.622011 7.215990 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707102 1.466546 9.218340 9.076057 25 C 4.522075 4.152405 7.324304 5.119995 4.785251 26 C 9.082691 9.060441 2.503789 10.443884 10.427435 27 C 8.062454 7.476698 2.472042 9.353541 8.844239 28 C 10.269843 10.044235 3.769026 11.621622 11.421970 29 C 9.376135 8.636399 3.748345 10.648632 9.991178 30 C 10.406909 9.859908 4.259135 11.720185 11.229664 31 C 11.747971 11.072218 5.686526 13.045313 12.430079 32 H 2.760759 3.816055 4.307098 3.974604 4.780516 33 H 4.116627 4.454891 3.600499 5.440115 5.705876 34 H 2.947704 4.203568 4.620012 4.235613 5.206028 35 H 4.577516 3.790576 4.033220 5.596521 4.954522 36 H 3.410556 2.925404 5.315526 4.185837 3.783054 37 H 4.577637 4.560713 4.306406 5.530250 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337455 4.694717 7.037932 4.003431 5.209351 43 H 7.533539 8.247661 2.209210 8.877616 9.507126 44 H 5.391185 4.668302 8.064584 5.860721 5.183905 45 H 9.207918 9.454698 2.733980 10.574556 10.798416 46 H 7.297941 6.518275 2.654316 8.542102 7.872340 47 H 11.200139 11.071677 4.642962 12.561959 12.449130 48 H 9.711869 8.716094 4.613208 10.926819 10.034009 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855581 2.533940 9.729636 0.000000 25 C 2.084465 7.646393 5.213780 8.082026 0.000000 26 C 8.894180 3.025431 11.029766 1.398348 9.194409 27 C 8.061360 3.762845 9.671658 1.398261 7.945394 28 C 9.963832 4.404580 12.121821 2.416876 10.058859 29 C 9.225618 4.943089 10.895425 2.416971 8.927112 30 C 10.118830 5.206623 12.066173 2.792830 9.941463 31 C 11.367678 6.610791 13.329294 4.220242 11.045813 32 H 4.770653 4.224788 4.817998 5.677295 5.910542 33 H 3.242814 3.771054 6.090845 4.616650 3.878311 34 H 2.644687 4.384657 5.191429 5.897553 4.125513 35 H 6.310058 4.835078 5.723782 4.810859 6.487525 36 H 5.977610 5.788436 4.313066 6.336923 6.423139 37 H 6.866266 4.695712 5.916852 5.335820 7.509461 38 H 3.744256 5.583452 5.056318 5.568237 3.225020 39 H 4.677004 7.180477 3.364923 7.309980 4.235173 40 H 4.579956 8.490244 2.155678 9.945892 5.813361 41 H 5.646060 9.351300 2.135780 9.736809 5.299495 42 H 1.077184 6.804313 4.890061 8.198348 3.140979 43 H 7.494796 1.076210 9.760311 2.939980 8.429549 44 H 3.124942 8.495842 5.741656 8.693362 1.076915 45 H 9.011432 2.729674 11.279773 2.155525 9.531958 46 H 7.459956 4.019057 8.763187 2.137852 7.239109 47 H 10.810583 5.065861 13.112109 3.397103 10.963977 48 H 9.577660 5.880653 11.040694 3.397268 9.060514 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683065 4.930868 6.780150 6.161327 6.991123 34 H 6.904071 6.389542 8.132990 7.699910 8.489157 35 H 6.154078 4.566835 7.078241 5.745383 6.907979 36 H 7.641036 6.261799 8.679118 7.487924 8.616827 37 H 6.509853 5.479111 7.585265 6.717473 7.680343 38 H 6.877181 5.237937 7.731415 6.311428 7.489404 39 H 8.691692 6.901292 9.567389 7.968608 9.250523 40 H 11.114510 10.187392 12.340977 11.509905 12.527423 41 H 11.112878 9.373160 12.032936 10.440338 11.731627 42 H 9.171238 8.561846 10.321333 9.782377 10.604362 43 H 2.918819 4.306082 4.251698 5.305730 5.288018 44 H 9.808525 8.415195 10.570417 9.286806 10.335014 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306436 3.327110 0.000000 34 H 9.856705 2.570082 1.773806 0.000000 35 H 8.143553 3.051623 4.220272 4.676701 0.000000 36 H 9.884980 2.508026 4.710712 4.521309 1.771463 37 H 8.978643 2.481899 4.887175 4.824644 1.768657 38 H 8.657716 4.021543 2.529933 3.476781 3.440754 39 H 10.394506 4.259550 4.486745 4.652161 3.443397 40 H 13.879126 4.514131 6.118355 4.702425 6.482702 41 H 12.867568 5.747768 6.554957 6.208620 5.499038 42 H 11.900126 4.686923 3.637227 2.543453 6.701524 43 H 6.622183 5.159573 4.588949 5.145646 5.893029 44 H 11.350369 6.844942 4.764527 5.173377 7.097587 45 H 4.571778 6.839151 5.867955 6.892902 6.635793 46 H 4.588670 5.532922 4.465487 5.913626 3.687749 47 H 2.665194 8.940582 7.656421 8.957674 8.102589 48 H 2.666931 8.006106 6.664065 8.250529 5.947608 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028822 4.587626 2.402013 0.000000 40 H 5.014949 6.205164 5.974233 4.938198 0.000000 41 H 4.424300 6.190695 4.727870 2.497203 4.284116 42 H 6.213496 6.991142 4.555045 5.339314 4.215650 43 H 6.831303 5.669615 6.558438 8.232408 9.326658 44 H 7.099123 8.263963 3.743660 4.595566 6.582403 45 H 7.974357 6.750602 7.385381 9.197509 11.157809 46 H 5.407367 4.835809 4.356472 5.888425 9.426308 47 H 9.672793 8.510454 8.749149 10.620534 13.244716 48 H 7.710249 7.102927 6.418339 7.943966 11.844299 41 42 43 44 45 41 H 0.000000 42 H 6.129885 0.000000 43 H 10.389993 7.450778 0.000000 44 H 5.499777 4.153195 9.282426 0.000000 45 H 11.556343 9.167797 2.261192 10.223997 0.000000 46 H 8.355399 8.021577 4.768575 7.681520 4.279781 47 H 13.081436 11.122958 4.704104 11.483385 2.451529 48 H 10.377542 10.221869 6.322817 9.308963 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685569918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287240587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3279 552. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000381 -0.000003356 -0.000002065 2 9 0.000000137 -0.000003779 -0.000001512 3 9 0.000000367 -0.000000420 -0.000001676 4 8 -0.000000055 0.000001485 0.000000525 5 7 -0.000000846 -0.000001904 0.000002861 6 7 0.000000388 0.000000273 -0.000001291 7 7 -0.000000975 -0.000000381 0.000004080 8 7 -0.000001369 -0.000002417 0.000004920 9 7 -0.000000226 0.000005650 0.000001884 10 6 -0.000000029 -0.000000352 -0.000000178 11 6 0.000000485 -0.000000717 -0.000002163 12 6 -0.000000446 -0.000001889 0.000001243 13 6 0.000000060 -0.000000437 -0.000000558 14 6 0.000000928 0.000001038 -0.000003456 15 6 0.000000386 -0.000001188 -0.000001732 16 6 0.000000225 -0.000002105 -0.000001154 17 6 0.000000261 0.000001316 -0.000000336 18 6 0.000000200 -0.000000543 -0.000000947 19 6 0.000000401 -0.000002133 -0.000001505 20 6 0.000000232 0.000001341 -0.000000824 21 6 -0.000000877 -0.000003381 0.000003328 22 6 0.000000256 -0.000002618 -0.000001429 23 6 0.000000289 -0.000000427 -0.000001226 24 6 0.000000102 0.000000744 -0.000000397 25 6 -0.000001429 -0.000000670 0.000005008 26 6 0.000000137 0.000000069 -0.000000289 27 6 0.000000101 0.000002724 0.000000065 28 6 0.000000018 0.000001351 0.000000222 29 6 0.000000044 0.000003974 0.000000721 30 6 -0.000000038 0.000003293 0.000000783 31 6 -0.000000191 0.000004582 0.000001436 32 1 0.000000632 -0.000002006 -0.000002804 33 1 -0.000000530 -0.000001722 0.000001701 34 1 -0.000000273 -0.000003454 0.000000549 35 1 0.000000833 0.000002354 -0.000002803 36 1 0.000001015 0.000001355 -0.000003695 37 1 0.000001275 0.000000753 -0.000004817 38 1 -0.000000401 0.000001488 0.000001854 39 1 0.000000123 0.000002652 -0.000000005 40 1 0.000000344 -0.000003495 -0.000001996 41 1 0.000000265 0.000002666 -0.000000634 42 1 -0.000000923 -0.000004649 0.000002734 43 1 0.000000168 -0.000003504 -0.000001345 44 1 -0.000001572 0.000000375 0.000006153 45 1 0.000000114 -0.000001436 -0.000000727 46 1 0.000000124 0.000003208 0.000000046 47 1 -0.000000066 0.000000805 0.000000333 48 1 -0.000000045 0.000005484 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006153 RMS 0.000001974 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 0.000000035 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= 9.55D-12 DEPred=-3.36D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.42647775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67473 0.32527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 -0.00000 0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 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-0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01255 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12929 D105 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 -0.00000 0.00000 -0.00000 -0.00282 D108 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.676536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591608 2.605001 2 9 0 -3.552943 -0.920464 1.743593 3 9 0 -6.929925 -0.948423 -1.487232 4 8 0 -0.781898 0.294412 -1.226491 5 7 0 -2.161055 1.985834 0.795433 6 7 0 1.557125 -1.052897 0.243440 7 7 0 -1.950195 2.721885 -0.316280 8 7 0 -3.767415 3.465814 0.787345 9 7 0 8.635616 0.817395 -1.739849 10 6 0 -1.499675 -0.194222 -0.122509 11 6 0 -0.867839 -1.558422 0.270549 12 6 0 -1.360721 0.809224 1.041898 13 6 0 -2.968095 -0.399479 -0.485019 14 6 0 -0.773108 -2.485086 -0.938214 15 6 0 0.485779 -1.379690 0.890909 16 6 0 -3.928624 -0.755501 0.453833 17 6 0 -3.409842 -0.237384 -1.795166 18 6 0 2.648442 -0.944549 1.073023 19 6 0 -5.262025 -0.945827 0.152878 20 6 0 -4.739060 -0.419182 -2.150577 21 6 0 -3.254291 2.433112 1.428335 22 6 0 2.387833 -1.199245 2.391995 23 6 0 -5.642917 -0.770317 -1.165500 24 6 0 3.942550 -0.573192 0.491531 25 6 0 -2.938430 3.596714 -0.272034 26 6 0 5.117090 -0.566000 1.250334 27 6 0 4.007934 -0.215495 -0.858621 28 6 0 6.324076 -0.208057 0.682066 29 6 0 5.210736 0.143256 -1.437239 30 6 0 6.377870 0.149751 -0.668844 31 6 0 7.623600 0.518315 -1.260301 32 1 0 -1.528121 -1.995595 1.020875 33 1 0 -0.314388 1.100777 1.115769 34 1 0 -1.681946 0.381176 1.986600 35 1 0 -0.089568 -2.061803 -1.669587 36 1 0 -1.750881 -2.614196 -1.399436 37 1 0 -0.400401 -3.461565 -0.634118 38 1 0 -1.004132 1.236122 -1.314558 39 1 0 -2.679876 0.031766 -2.543815 40 1 0 -5.973355 -1.216771 0.917392 41 1 0 -5.075838 -0.292622 -3.168445 42 1 0 -3.625301 1.984706 2.334762 43 1 0 3.061752 -1.176698 3.230775 44 1 0 -3.056505 4.353970 -1.028583 45 1 0 5.093231 -0.849718 2.293129 46 1 0 3.098800 -0.222845 -1.441278 47 1 0 7.227959 -0.206431 1.273760 48 1 0 5.254351 0.419870 -2.480747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532005 4.239813 6.277807 0.000000 5 N 4.945813 3.359006 6.046697 2.975089 0.000000 6 N 2.557870 5.327362 8.662341 3.073591 4.833574 7 N 5.861023 4.480913 6.296030 2.843594 1.349866 8 N 7.011075 4.494424 5.887330 4.798608 2.184217 9 N 9.332587 12.795136 15.667419 9.445984 11.151727 10 C 3.792991 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549687 2.879242 6.364106 2.397010 1.444192 13 C 4.968298 2.362242 4.123332 2.410544 2.824994 14 C 3.953194 4.167447 6.369392 2.794421 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282709 16 C 5.203662 1.353452 3.579491 3.718561 3.279620 17 C 6.194916 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237581 9.914637 4.311614 5.638746 19 C 6.511295 2.334947 2.339200 4.848959 4.315499 20 C 7.345605 4.101551 2.349470 4.125808 4.594474 21 C 5.787847 3.381575 5.783217 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037027 5.778071 23 C 7.454658 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607278 11.057442 5.101445 6.625327 25 C 6.977949 4.984503 6.169847 4.057933 2.082963 26 C 4.699757 8.691284 12.360060 6.455464 7.725942 27 C 4.959937 8.027164 10.980396 4.830923 6.755602 28 C 6.070184 9.959411 13.450745 7.374952 8.764899 29 C 6.275320 9.383563 12.189746 5.998243 7.919799 30 C 6.752023 10.275517 13.378084 7.182908 8.855989 31 C 8.175698 11.662272 14.629009 8.408547 10.105401 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250914 3.868826 7.398659 2.520907 2.072708 34 H 3.180727 2.292149 6.432466 3.337899 2.055079 35 H 4.378753 4.994739 6.932773 2.495476 5.172112 36 H 4.823063 3.999349 5.441048 3.070642 5.113313 37 H 3.908744 4.695661 7.048288 3.821493 5.900650 38 H 5.136572 4.527647 6.317996 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903605 40 H 6.927740 2.574645 2.601779 5.816454 4.980480 41 H 8.293884 5.180879 2.587313 4.749075 5.422144 42 H 5.645995 2.965591 5.842211 4.860511 2.124513 43 H 2.444681 6.784656 11.051937 6.066715 6.573447 44 H 7.932847 5.979219 6.582485 4.657577 3.120407 45 H 4.431689 8.663909 12.603855 6.943623 7.931463 46 H 4.881841 7.407818 10.055043 3.920906 6.127578 47 H 6.771004 10.814732 14.443660 8.405945 9.653414 48 H 7.094601 9.859512 12.301052 6.166457 8.256745 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004663 2.252489 0.000000 9 N 7.585280 10.849564 12.931977 0.000000 10 C 3.196133 2.957058 4.400721 10.313258 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552302 2.418760 3.593668 10.376172 1.543390 13 C 4.629818 3.287477 4.147085 11.734628 1.526369 14 C 2.979506 5.374465 6.881616 10.003654 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497831 4.074244 4.237537 12.850929 2.558710 17 C 5.430629 3.615929 4.528896 12.091678 2.539367 18 C 1.375108 6.043208 7.790772 6.845653 4.381685 19 C 6.820592 4.963914 4.700956 14.136330 3.846561 20 C 6.765712 4.583527 4.966757 13.437998 3.828483 21 C 6.058544 2.197211 1.319333 12.410392 3.519471 22 C 2.308199 6.444260 7.888267 7.757176 4.737670 23 C 7.342041 5.152945 5.027516 14.378012 4.311168 24 C 2.445797 6.799598 8.708883 5.379374 5.489852 25 C 6.488035 1.320565 1.351530 11.993233 4.057532 26 C 3.731522 7.950533 9.767513 4.820270 6.767902 27 C 2.814648 6.664956 8.758841 4.822745 5.556624 28 C 4.861067 8.834298 10.739954 3.501492 7.865024 29 C 4.195752 7.693166 9.828294 3.503690 6.846314 30 C 5.051555 8.723350 10.772352 2.586546 7.903955 31 C 6.444538 9.869369 11.943024 1.159134 9.221520 32 H 3.318407 4.921457 5.907281 10.901196 2.133795 33 H 2.983593 2.711940 4.198173 9.398800 2.148316 34 H 3.948006 3.294560 3.911826 10.978561 2.193775 35 H 2.718301 5.308205 7.079380 9.188230 2.805300 36 H 4.009937 5.448552 6.768674 10.943995 2.747713 37 H 3.225476 6.382627 7.832364 10.058914 3.485065 38 H 3.771870 2.024619 4.126166 9.658207 1.926766 39 H 5.186276 3.568065 4.906328 11.371189 2.703085 40 H 7.562353 5.763746 5.177808 14.987354 4.705402 41 H 7.497677 5.195358 5.611247 13.830293 4.698548 42 H 6.360676 3.221403 2.146713 12.972863 3.912058 43 H 3.347149 7.273250 8.611666 7.729907 5.745989 44 H 7.220653 2.096426 2.142850 12.235971 4.891906 45 H 4.092256 8.317164 9.970068 5.620736 7.052049 46 H 2.429820 5.952260 8.106656 5.641594 4.783925 47 H 5.825498 9.764311 11.602596 3.480167 8.838626 48 H 4.822833 7.866999 10.067296 3.484237 7.180199 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480401 0.000000 16 C 3.169650 3.064035 1.389536 3.858308 4.479688 17 C 3.531869 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376079 5.854065 4.257385 2.213509 19 C 4.438242 4.369295 2.442852 4.869310 5.811212 20 C 4.705962 4.807708 2.431211 4.633202 6.121451 21 C 4.792491 2.524273 3.430220 5.995456 5.367906 22 C 3.902427 4.461879 6.132112 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167895 6.493156 24 C 4.915216 5.508054 6.981464 5.285541 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151605 26 C 6.145262 6.625460 8.270997 6.570164 4.715964 27 C 5.181856 5.786577 6.988448 5.292989 4.101436 28 C 7.329152 7.760183 9.367132 7.627593 5.958359 29 C 6.539214 7.055046 8.251943 6.554662 5.483143 30 C 7.503373 7.952819 9.363893 7.625707 6.284008 31 C 8.874732 9.279158 10.659616 8.923501 7.692764 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893528 4.194756 3.000037 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421214 2.687094 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542353 4.879643 40 H 5.157657 5.039499 3.415598 5.665197 6.461242 41 H 5.579981 5.722163 3.413909 5.319240 6.970772 42 H 4.941491 2.860346 3.750657 6.231085 5.504985 43 H 4.934606 5.319148 7.125325 5.813648 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007645 45 H 6.334623 6.780204 8.538489 6.894196 4.845173 46 H 4.521984 5.207557 6.144334 4.512480 3.688532 47 H 8.268993 8.651632 10.348434 8.608262 6.854203 48 H 6.997462 7.504652 8.500758 6.866472 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188879 6.810073 4.132193 4.811313 22 C 6.622009 7.215991 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707102 1.466546 9.218338 9.076057 25 C 4.522073 4.152405 7.324301 5.119993 4.785250 26 C 9.082690 9.060443 2.503789 10.443884 10.427437 27 C 8.062450 7.476697 2.472042 9.353537 8.844238 28 C 10.269841 10.044237 3.769026 11.621622 11.421971 29 C 9.376130 8.636397 3.748345 10.648629 9.991178 30 C 10.406906 9.859907 4.259135 11.720183 11.229664 31 C 11.747968 11.072218 5.686526 13.045311 12.430079 32 H 2.760758 3.816054 4.307098 3.974603 4.780514 33 H 4.116628 4.454891 3.600493 5.440116 5.705876 34 H 2.947706 4.203569 4.620003 4.235616 5.206030 35 H 4.577520 3.790579 4.033221 5.596525 4.954526 36 H 3.410560 2.925404 5.315526 4.185842 3.783056 37 H 4.577639 4.560714 4.306407 5.530253 5.511779 38 H 3.955556 2.861755 4.878234 5.004390 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337460 4.694722 7.037924 4.003437 5.209358 43 H 7.533537 8.247662 2.209210 8.877614 9.507127 44 H 5.391182 4.668300 8.064582 5.860718 5.183903 45 H 9.207918 9.454701 2.733980 10.574557 10.798419 46 H 7.297935 6.518272 2.654316 8.542098 7.872338 47 H 11.200139 11.071679 4.642962 12.561958 12.449133 48 H 9.711863 8.716091 4.613208 10.926815 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855571 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213779 8.082019 0.000000 26 C 8.894176 3.025431 11.029767 1.398348 9.194411 27 C 8.061340 3.762844 9.671656 1.398261 7.945376 28 C 9.963825 4.404580 12.121822 2.416876 10.058857 29 C 9.225597 4.943089 10.895423 2.416971 8.927092 30 C 10.118815 5.206623 12.066172 2.792830 9.941451 31 C 11.367662 6.610790 13.329293 4.220241 11.045800 32 H 4.770654 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771054 6.090846 4.616641 3.878311 34 H 2.644687 4.384652 5.191432 5.897543 4.125514 35 H 6.310060 4.835077 5.723786 4.810860 6.487525 36 H 5.977613 5.788436 4.313069 6.336925 6.423139 37 H 6.866267 4.695711 5.916854 5.335823 7.509461 38 H 3.744257 5.583455 5.056317 5.568235 3.225020 39 H 4.677007 7.180479 3.364922 7.309982 4.235174 40 H 4.579959 8.490242 2.155678 9.945889 5.813359 41 H 5.646065 9.351301 2.135780 9.736810 5.299495 42 H 1.077184 6.804307 4.890068 8.198336 3.140979 43 H 7.494793 1.076210 9.760310 2.939979 8.429550 44 H 3.124942 8.495844 5.741654 8.693357 1.076915 45 H 9.011436 2.729675 11.279774 2.155525 9.531968 46 H 7.459930 4.019057 8.763184 2.137852 7.239082 47 H 10.810580 5.065861 13.112110 3.397103 10.963980 48 H 9.577633 5.880653 11.040692 3.397268 9.060486 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683063 4.930848 6.780144 6.161306 6.991110 34 H 6.904066 6.389526 8.132982 7.699893 8.489145 35 H 6.154076 4.566842 7.078240 5.745389 6.907982 36 H 7.641035 6.261805 8.679118 7.487929 8.616830 37 H 6.509851 5.479123 7.585265 6.717484 7.680349 38 H 6.877185 5.237927 7.731416 6.311418 7.489399 39 H 8.691695 6.901291 9.567391 7.968607 9.250524 40 H 11.114509 10.187389 12.340976 11.509902 12.527421 41 H 11.112881 9.373161 12.032939 10.440338 11.731629 42 H 9.171231 8.561826 10.321323 9.782356 10.604345 43 H 2.918820 4.306081 4.251698 5.305729 5.288018 44 H 9.808528 8.415177 10.570417 9.286786 10.335004 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306421 3.327112 0.000000 34 H 9.856692 2.570084 1.773805 0.000000 35 H 8.143555 3.051623 4.220268 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521311 1.771463 37 H 8.978650 2.481899 4.887174 4.824643 1.768657 38 H 8.657711 4.021543 2.529932 3.476781 3.440753 39 H 10.394506 4.259548 4.486745 4.652162 3.443399 40 H 13.879123 4.514131 6.118356 4.702428 6.482706 41 H 12.867570 5.747766 6.554957 6.208622 5.499041 42 H 11.900108 4.686925 3.637227 2.543453 6.701526 43 H 6.622182 5.159573 4.588950 5.145641 5.893028 44 H 11.350357 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839150 5.867960 6.892902 6.635788 46 H 4.588670 5.532923 4.465459 5.913605 3.687761 47 H 2.665194 8.940581 7.656419 8.957669 8.102586 48 H 2.666931 8.006107 6.664039 8.250510 5.947618 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028820 4.587626 2.402013 0.000000 40 H 5.014955 6.205167 5.974232 4.938198 0.000000 41 H 4.424301 6.190696 4.727869 2.497203 4.284116 42 H 6.213501 6.991145 4.555045 5.339319 4.215656 43 H 6.831303 5.669614 6.558442 8.232410 9.326656 44 H 7.099122 8.263963 3.743660 4.595566 6.582400 45 H 7.974352 6.750594 7.385390 9.197513 11.157809 46 H 5.407376 4.835827 4.356455 5.888422 9.426304 47 H 9.672791 8.510451 8.749153 10.620537 13.244715 48 H 7.710258 7.102943 6.418324 7.943964 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129892 0.000000 43 H 10.389994 7.450772 0.000000 44 H 5.499776 4.153195 9.282429 0.000000 45 H 11.556345 9.167797 2.261195 10.224009 0.000000 46 H 8.355398 8.021552 4.768573 7.681493 4.279781 47 H 13.081439 11.122952 4.704105 11.483390 2.451529 48 H 10.377542 10.221842 6.322816 9.308934 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688036255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289706913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3310 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000420 -0.000003674 -0.000002083 2 9 0.000000217 -0.000003775 -0.000001433 3 9 0.000000392 -0.000000420 -0.000001665 4 8 -0.000000064 0.000001484 0.000000494 5 7 -0.000000865 -0.000001958 0.000002837 6 7 0.000000373 0.000000143 -0.000001241 7 7 -0.000001058 -0.000000334 0.000003904 8 7 -0.000001489 -0.000002637 0.000004725 9 7 -0.000000261 0.000005643 0.000001923 10 6 0.000000045 -0.000000378 -0.000000231 11 6 0.000000499 -0.000000704 -0.000002110 12 6 -0.000000443 -0.000001967 0.000001201 13 6 0.000000127 -0.000000412 -0.000000578 14 6 0.000000936 0.000001070 -0.000003426 15 6 0.000000389 -0.000000928 -0.000001771 16 6 0.000000229 -0.000002071 -0.000001168 17 6 0.000000193 0.000001318 -0.000000393 18 6 0.000000265 -0.000000650 -0.000001048 19 6 0.000000307 -0.000002150 -0.000001555 20 6 0.000000250 0.000001334 -0.000000772 21 6 -0.000000918 -0.000003164 0.000003469 22 6 0.000000201 -0.000002367 -0.000001401 23 6 0.000000319 -0.000000412 -0.000001281 24 6 0.000000114 0.000000717 -0.000000417 25 6 -0.000001228 -0.000000552 0.000005222 26 6 0.000000042 0.000000099 -0.000000322 27 6 0.000000065 0.000002664 0.000000156 28 6 -0.000000031 0.000001310 0.000000371 29 6 -0.000000097 0.000003959 0.000000666 30 6 -0.000000099 0.000003277 0.000000837 31 6 0.000000071 0.000004644 0.000001265 32 1 0.000000621 -0.000002041 -0.000002790 33 1 -0.000000520 -0.000001727 0.000001712 34 1 -0.000000346 -0.000003449 0.000000603 35 1 0.000000828 0.000002357 -0.000002798 36 1 0.000001004 0.000001363 -0.000003694 37 1 0.000001268 0.000000756 -0.000004815 38 1 -0.000000400 0.000001522 0.000001826 39 1 0.000000118 0.000002656 0.000000022 40 1 0.000000352 -0.000003503 -0.000001979 41 1 0.000000272 0.000002669 -0.000000604 42 1 -0.000000934 -0.000004675 0.000002756 43 1 0.000000169 -0.000003477 -0.000001323 44 1 -0.000001572 0.000000344 0.000006172 45 1 0.000000125 -0.000001400 -0.000000719 46 1 0.000000145 0.000003187 0.000000041 47 1 -0.000000019 0.000000838 0.000000342 48 1 -0.000000015 0.000005469 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000036 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= 4.41D-11 DEPred=-5.68D-12 R=-7.77D+00 Trust test=-7.77D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.63048382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00001 0.00001 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00509 D4 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 -0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 -0.00000 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0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03550 -0.00000 0.00000 -0.00002 -0.00002 -3.03552 D90 0.10633 -0.00000 0.00000 -0.00002 -0.00002 0.10631 D91 0.11188 -0.00000 0.00000 -0.00002 -0.00002 0.11186 D92 -3.02946 -0.00000 0.00000 -0.00002 -0.00002 -3.02949 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000021 0.000004 NO Predicted change in Energy=-6.342442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591597 2.605002 2 9 0 -3.552947 -0.920478 1.743587 3 9 0 -6.929918 -0.948431 -1.487250 4 8 0 -0.781896 0.294428 -1.226478 5 7 0 -2.161070 1.985834 0.795447 6 7 0 1.557128 -1.052893 0.243439 7 7 0 -1.950201 2.721895 -0.316257 8 7 0 -3.767438 3.465806 0.787353 9 7 0 8.635627 0.817361 -1.739863 10 6 0 -1.499676 -0.194214 -0.122502 11 6 0 -0.867836 -1.558414 0.270551 12 6 0 -1.360733 0.809225 1.041911 13 6 0 -2.968094 -0.399476 -0.485020 14 6 0 -0.773104 -2.485073 -0.938215 15 6 0 0.485782 -1.379681 0.890910 16 6 0 -3.928625 -0.755509 0.453827 17 6 0 -3.409837 -0.237373 -1.795167 18 6 0 2.648445 -0.944543 1.073022 19 6 0 -5.262024 -0.945839 0.152866 20 6 0 -4.739053 -0.419176 -2.150583 21 6 0 -3.254315 2.433102 1.428341 22 6 0 2.387836 -1.199231 2.391995 23 6 0 -5.642912 -0.770321 -1.165512 24 6 0 3.942555 -0.573192 0.491528 25 6 0 -2.938441 3.596720 -0.272015 26 6 0 5.117091 -0.565975 1.250336 27 6 0 4.007943 -0.215528 -0.858633 28 6 0 6.324078 -0.208041 0.682065 29 6 0 5.210747 0.143215 -1.437254 30 6 0 6.377877 0.149734 -0.668854 31 6 0 7.623609 0.518289 -1.260314 32 1 0 -1.528116 -1.995592 1.020876 33 1 0 -0.314402 1.100782 1.115792 34 1 0 -1.681964 0.381171 1.986608 35 1 0 -0.089567 -2.061785 -1.669588 36 1 0 -1.750877 -2.614185 -1.399436 37 1 0 -0.400393 -3.461552 -0.634124 38 1 0 -1.004132 1.236139 -1.314540 39 1 0 -2.679870 0.031785 -2.543812 40 1 0 -5.973354 -1.216792 0.917375 41 1 0 -5.075828 -0.292610 -3.168452 42 1 0 -3.625333 1.984687 2.334760 43 1 0 3.061756 -1.176682 3.230775 44 1 0 -3.056512 4.353981 -1.028559 45 1 0 5.093228 -0.849666 2.293139 46 1 0 3.098812 -0.222895 -1.441294 47 1 0 7.227958 -0.206396 1.273764 48 1 0 5.254366 0.419804 -2.480768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.531999 4.239813 6.277808 0.000000 5 N 4.945812 3.359009 6.046696 2.975089 0.000000 6 N 2.557870 5.327368 8.662340 3.073592 4.833587 7 N 5.861017 4.480919 6.296038 2.843595 1.349866 8 N 7.011077 4.494427 5.887324 4.798605 2.184217 9 N 9.332588 12.795149 15.667419 9.445991 11.151761 10 C 3.792989 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809155 12 C 3.549686 2.879240 6.364104 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410545 2.824993 14 C 3.953196 4.167439 6.369385 2.794424 4.992098 15 C 1.745063 4.153223 7.799630 2.982111 4.282713 16 C 5.203667 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635017 18 C 2.534962 6.237588 9.914638 4.311612 5.638758 19 C 6.511301 2.334947 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125809 4.594471 21 C 5.787850 3.381576 5.783208 4.211276 1.340071 22 C 1.711849 5.982561 10.096136 5.037020 5.778074 23 C 7.454662 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607287 11.057442 5.101445 6.625346 25 C 6.977945 4.984510 6.169852 4.057932 2.082963 26 C 4.699757 8.691290 12.360059 6.455459 7.725948 27 C 4.959938 8.027177 10.980397 4.830934 6.755642 28 C 6.070184 9.959419 13.450744 7.374949 8.764911 29 C 6.275321 9.383577 12.189746 5.998254 7.919840 30 C 6.752024 10.275529 13.378084 7.182912 8.856018 31 C 8.175699 11.662285 14.629009 8.408553 10.105433 32 H 2.792026 2.403772 6.047040 3.294182 4.037721 33 H 3.250905 3.868823 7.398658 2.520910 2.072708 34 H 3.180733 2.292145 6.432460 3.337900 2.055078 35 H 4.378754 4.994732 6.932763 2.495478 5.172112 36 H 4.823064 3.999337 5.441039 3.070647 5.113311 37 H 3.908748 4.695654 7.048283 3.821495 5.900650 38 H 5.136564 4.527648 6.317999 0.971577 2.520435 39 H 6.388158 4.477819 4.487767 2.325221 3.903602 40 H 6.927747 2.574645 2.601779 5.816454 4.980481 41 H 8.293886 5.180879 2.587313 4.749076 5.422141 42 H 5.646003 2.965587 5.842193 4.860507 2.124513 43 H 2.444681 6.784664 11.051941 6.066707 6.573449 44 H 7.932842 5.979227 6.582496 4.657576 3.120407 45 H 4.431689 8.663912 12.603854 6.943612 7.931455 46 H 4.881842 7.407834 10.055046 3.920927 6.127631 47 H 6.771004 10.814738 14.443658 8.405938 9.653419 48 H 7.094602 9.859528 12.301053 6.166475 8.256798 6 7 8 9 10 6 N 0.000000 7 N 5.183015 0.000000 8 N 7.004676 2.252489 0.000000 9 N 7.585280 10.849592 12.932018 0.000000 10 C 3.196137 2.957060 4.400719 10.313268 0.000000 11 C 2.477244 4.453863 5.823878 10.000094 1.553948 12 C 3.552317 2.418760 3.593668 10.376201 1.543390 13 C 4.629820 3.287483 4.147082 11.734635 1.526369 14 C 2.979502 5.374468 6.881612 10.003646 2.537978 15 C 1.293751 4.920792 6.448205 8.841263 2.524754 16 C 5.497834 4.074251 4.237537 12.850938 2.558710 17 C 5.430629 3.615934 4.528887 12.091680 2.539367 18 C 1.375108 6.043212 7.790786 6.845653 4.381688 19 C 6.820594 4.963922 4.700954 14.136336 3.846560 20 C 6.765711 4.583533 4.966748 13.437998 3.828483 21 C 6.058559 2.197211 1.319333 12.410433 3.519469 22 C 2.308199 6.444255 7.888272 7.757176 4.737669 23 C 7.342041 5.152952 5.027510 14.378014 4.311168 24 C 2.445797 6.799610 8.708904 5.379374 5.489858 25 C 6.488045 1.320565 1.351530 11.993266 4.057533 26 C 3.731523 7.950530 9.767521 4.820270 6.767902 27 C 2.814647 6.664992 8.758883 4.822746 5.556637 28 C 4.861068 8.834301 10.739969 3.501491 7.865027 29 C 4.195752 7.693205 9.828341 3.503691 6.846328 30 C 5.051555 8.723372 10.772385 2.586546 7.903964 31 C 6.444539 9.869395 11.943062 1.159134 9.221530 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983612 2.711939 4.198174 9.398836 2.148316 34 H 3.948025 3.294560 3.911826 10.978594 2.193774 35 H 2.718298 5.308207 7.079375 9.188222 2.805299 36 H 4.009935 5.448556 6.768667 10.943988 2.747712 37 H 3.225469 6.382630 7.832361 10.058898 3.485065 38 H 3.771872 2.024621 4.126164 9.658220 1.926766 39 H 5.186274 3.568067 4.906318 11.371188 2.703085 40 H 7.562355 5.763754 5.177808 14.987362 4.705402 41 H 7.497675 5.195363 5.611235 13.830289 4.698548 42 H 6.360693 3.221403 2.146713 12.972908 3.912054 43 H 3.347148 7.273242 8.611672 7.729909 5.745988 44 H 7.220660 2.096426 2.142850 12.236001 4.891907 45 H 4.092258 8.317145 9.970060 5.620736 7.052044 46 H 2.429818 5.952314 8.106712 5.641594 4.783945 47 H 5.825499 9.764306 11.602603 3.480166 8.838626 48 H 4.822832 7.867053 10.067357 3.484239 7.180217 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888266 3.061549 0.000000 15 C 1.499691 2.867705 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858300 4.479690 17 C 3.531870 3.652835 1.392085 3.569157 4.867826 18 C 3.658556 4.376092 5.854067 4.257383 2.213509 19 C 4.438241 4.369293 2.442852 4.869302 5.811214 20 C 4.705962 4.807706 2.431211 4.633198 6.121451 21 C 4.792490 2.524273 3.430214 5.995452 5.367912 22 C 3.902427 4.461882 6.132112 4.768147 2.429738 23 C 5.048239 5.069984 2.784825 5.167888 6.493157 24 C 4.915216 5.508073 6.981467 5.285536 3.572003 25 C 5.581862 3.462035 4.001978 6.490047 6.151606 26 C 6.145263 6.625468 8.270997 6.570166 4.715965 27 C 5.181855 5.786612 6.988456 5.292975 4.101436 28 C 7.329152 7.760196 9.367133 7.627593 5.958360 29 C 6.539213 7.055082 8.251951 6.554648 5.483142 30 C 7.503373 7.952844 9.363898 7.625699 6.284008 31 C 8.874733 9.279186 10.659622 8.923493 7.692765 32 H 1.090909 2.809886 2.624660 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157849 2.616021 34 H 2.714710 1.085759 2.893525 4.194756 3.000047 35 H 2.150169 4.148589 3.528794 1.086877 2.711539 36 H 2.164087 4.222811 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215683 2.421215 2.687096 3.747321 3.731805 39 H 3.705784 3.898966 2.123131 3.542354 4.879642 40 H 5.157655 5.039497 3.415598 5.665188 6.461244 41 H 5.579982 5.722161 3.413909 5.319237 6.970771 42 H 4.941489 2.860346 3.750647 6.231078 5.504993 43 H 4.934606 5.319151 7.125325 5.813649 3.485945 44 H 6.436956 4.441599 4.785249 7.210741 7.007645 45 H 6.334625 6.780200 8.538486 6.894205 4.845175 46 H 4.521982 5.207603 6.144346 4.512458 3.688531 47 H 8.268995 8.651639 10.348433 8.608264 6.854204 48 H 6.997460 7.504695 8.500769 6.866453 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608857 6.740132 0.000000 19 C 1.380129 2.779812 7.963807 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401707 4.188870 6.810089 4.132187 4.811303 22 C 6.622013 7.215989 1.368383 7.974852 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873381 7.707101 1.466545 9.218342 9.076056 25 C 4.522079 4.152406 7.324308 5.120000 4.785253 26 C 9.082693 9.060439 2.503789 10.443886 10.427434 27 C 8.062459 7.476700 2.472041 9.353544 8.844239 28 C 10.269845 10.044234 3.769026 11.621624 11.421968 29 C 9.376140 8.636400 3.748345 10.648636 9.991178 30 C 10.406914 9.859907 4.259135 11.720188 11.229663 31 C 11.747976 11.072218 5.686527 13.045317 12.430078 32 H 2.760759 3.816058 4.307098 3.974605 4.780518 33 H 4.116627 4.454891 3.600507 5.440114 5.705876 34 H 2.947701 4.203566 4.620022 4.235610 5.206026 35 H 4.577511 3.790573 4.033219 5.596516 4.954518 36 H 3.410549 2.925403 5.315524 4.185830 3.783052 37 H 4.577633 4.560713 4.306403 5.530246 5.511776 38 H 3.955558 2.861758 4.878232 5.004393 4.169973 39 H 3.341415 1.079707 6.513497 3.859448 2.144349 40 H 2.146760 3.858597 8.627501 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337449 4.694709 7.037945 4.003423 5.209341 43 H 7.533541 8.247660 2.209210 8.877619 9.507127 44 H 5.391190 4.668304 8.064585 5.860729 5.183909 45 H 9.207919 9.454695 2.733981 10.574558 10.798414 46 H 7.297947 6.518278 2.654316 8.542106 7.872341 47 H 11.200141 11.071675 4.642962 12.561960 12.449128 48 H 9.711875 8.716096 4.613208 10.926823 10.034009 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763968 8.793903 0.000000 24 C 7.855594 2.533940 9.729636 0.000000 25 C 2.084465 7.646392 5.213784 8.082033 0.000000 26 C 8.894188 3.025431 11.029766 1.398348 9.194409 27 C 8.061383 3.762845 9.671659 1.398261 7.945414 28 C 9.963844 4.404580 12.121821 2.416877 10.058863 29 C 9.225643 4.943090 10.895426 2.416971 8.927134 30 C 10.118850 5.206624 12.066173 2.792830 9.941477 31 C 11.367700 6.610791 13.329294 4.220242 11.045830 32 H 4.770651 4.224789 4.818000 5.677294 5.910543 33 H 3.242815 3.771053 6.090845 4.616663 3.878310 34 H 2.644687 4.384665 5.191426 5.897567 4.125513 35 H 6.310056 4.835078 5.723776 4.810856 6.487524 36 H 5.977605 5.788436 4.313060 6.336921 6.423140 37 H 6.866264 4.695712 5.916849 5.335814 7.509461 38 H 3.744255 5.583447 5.056320 5.568238 3.225020 39 H 4.676998 7.180475 3.364923 7.309979 4.235172 40 H 4.579955 8.490248 2.155678 9.945895 5.813368 41 H 5.646053 9.351300 2.135780 9.736807 5.299496 42 H 1.077184 6.804323 4.890051 8.198364 3.140979 43 H 7.494802 1.076210 9.760313 2.939980 8.429547 44 H 3.124942 8.495838 5.741663 8.693367 1.076915 45 H 9.011433 2.729674 11.279773 2.155525 9.531950 46 H 7.459984 4.019058 8.763189 2.137852 7.239137 47 H 10.810592 5.065861 13.112108 3.397103 10.963977 48 H 9.577690 5.880654 11.040695 3.397269 9.060544 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111394 8.060216 7.485264 8.364349 33 H 5.683071 4.930892 6.780159 6.161351 6.991141 34 H 6.904081 6.389562 8.133002 7.699930 8.489175 35 H 6.154079 4.566827 7.078240 5.745375 6.907975 36 H 7.641037 6.261792 8.679118 7.487917 8.616823 37 H 6.509853 5.479098 7.585262 6.717459 7.680335 38 H 6.877178 5.237947 7.731413 6.311438 7.489409 39 H 8.691689 6.901292 9.567386 7.968608 9.250522 40 H 11.114513 10.187396 12.340980 11.509909 12.527427 41 H 11.112876 9.373159 12.032933 10.440336 11.731625 42 H 9.171250 8.561870 10.321349 9.782403 10.604384 43 H 2.918819 4.306082 4.251698 5.305731 5.288019 44 H 9.808522 8.415213 10.570418 9.286826 10.335026 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306455 3.327107 0.000000 34 H 9.856724 2.570080 1.773806 0.000000 35 H 8.143548 3.051623 4.220276 4.676702 0.000000 36 H 9.884976 2.508026 4.710713 4.521306 1.771463 37 H 8.978634 2.481899 4.887176 4.824644 1.768657 38 H 8.657722 4.021543 2.529934 3.476781 3.440755 39 H 10.394504 4.259553 4.486746 4.652160 3.443395 40 H 13.879130 4.514131 6.118354 4.702422 6.482696 41 H 12.867566 5.747771 6.554957 6.208618 5.499034 42 H 11.900150 4.686921 3.637229 2.543453 6.701521 43 H 6.622184 5.159573 4.588947 5.145652 5.893030 44 H 11.350384 6.844943 4.764526 5.173377 7.097587 45 H 4.571778 6.839152 5.867952 6.892907 6.635797 46 H 4.588670 5.532920 4.465518 5.913649 3.687736 47 H 2.665194 8.940582 7.656427 8.957684 8.102590 48 H 2.666931 8.006104 6.664094 8.250553 5.947597 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922988 4.784952 0.000000 39 H 3.028825 4.587628 2.402014 0.000000 40 H 5.014941 6.205158 5.974235 4.938198 0.000000 41 H 4.424299 6.190695 4.727871 2.497203 4.284116 42 H 6.213488 6.991139 4.555043 5.339306 4.215643 43 H 6.831303 5.669616 6.558433 8.232406 9.326663 44 H 7.099125 8.263964 3.743660 4.595566 6.582412 45 H 7.974360 6.750607 7.385373 9.197505 11.157812 46 H 5.407357 4.835790 4.356489 5.888427 9.426312 47 H 9.672794 8.510454 8.749145 10.620530 13.244718 48 H 7.710240 7.102909 6.418355 7.943967 11.844303 41 42 43 44 45 41 H 0.000000 42 H 6.129874 0.000000 43 H 10.389993 7.450789 0.000000 44 H 5.499781 4.153195 9.282422 0.000000 45 H 11.556340 9.167802 2.261191 10.223986 0.000000 46 H 8.355398 8.021605 4.768576 7.681547 4.279781 47 H 13.081432 11.122971 4.704104 11.483381 2.451529 48 H 10.377540 10.221899 6.322818 9.308993 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3681928942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3283599639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2807 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2329 2222. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000292 -0.000003148 -0.000002077 2 9 0.000000138 -0.000003828 -0.000001293 3 9 0.000000433 -0.000000413 -0.000001634 4 8 -0.000000106 0.000001508 0.000000576 5 7 -0.000000757 -0.000001857 0.000002795 6 7 0.000000284 0.000000309 -0.000001253 7 7 -0.000000960 -0.000000201 0.000003871 8 7 -0.000001248 -0.000002394 0.000005023 9 7 -0.000000222 0.000005645 0.000001850 10 6 0.000000020 -0.000000383 -0.000000188 11 6 0.000000543 -0.000000704 -0.000002166 12 6 -0.000000348 -0.000002040 0.000001244 13 6 0.000000188 -0.000000335 -0.000000701 14 6 0.000000927 0.000001033 -0.000003481 15 6 0.000000439 -0.000001338 -0.000001758 16 6 0.000000177 -0.000002110 -0.000001219 17 6 0.000000116 0.000001299 -0.000000424 18 6 0.000000182 -0.000000434 -0.000001013 19 6 0.000000270 -0.000002152 -0.000001508 20 6 0.000000268 0.000001331 -0.000000711 21 6 -0.000001182 -0.000003308 0.000003456 22 6 0.000000319 -0.000002790 -0.000001400 23 6 0.000000330 -0.000000381 -0.000001448 24 6 0.000000195 0.000000775 -0.000000371 25 6 -0.000001399 -0.000000865 0.000004964 26 6 0.000000065 0.000000056 -0.000000321 27 6 0.000000097 0.000002720 0.000000105 28 6 -0.000000009 0.000001333 0.000000310 29 6 -0.000000009 0.000003960 0.000000683 30 6 -0.000000067 0.000003291 0.000000730 31 6 -0.000000152 0.000004606 0.000001490 32 1 0.000000619 -0.000002009 -0.000002802 33 1 -0.000000536 -0.000001680 0.000001689 34 1 -0.000000255 -0.000003471 0.000000579 35 1 0.000000822 0.000002343 -0.000002792 36 1 0.000001024 0.000001345 -0.000003694 37 1 0.000001277 0.000000763 -0.000004821 38 1 -0.000000410 0.000001468 0.000001890 39 1 0.000000107 0.000002643 0.000000039 40 1 0.000000327 -0.000003502 -0.000001966 41 1 0.000000288 0.000002659 -0.000000572 42 1 -0.000000906 -0.000004658 0.000002736 43 1 0.000000191 -0.000003519 -0.000001325 44 1 -0.000001564 0.000000353 0.000006174 45 1 0.000000122 -0.000001426 -0.000000746 46 1 0.000000141 0.000003208 0.000000041 47 1 -0.000000037 0.000000819 0.000000333 48 1 -0.000000029 0.000005482 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001975 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 0.000000046 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -7.19D-11 DEPred=-6.34D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.86365664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -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 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.421236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591612 2.605001 2 9 0 -3.552942 -0.920455 1.743597 3 9 0 -6.929927 -0.948420 -1.487225 4 8 0 -0.781898 0.294405 -1.226496 5 7 0 -2.161049 1.985834 0.795426 6 7 0 1.557123 -1.052899 0.243441 7 7 0 -1.950193 2.721880 -0.316291 8 7 0 -3.767407 3.465817 0.787339 9 7 0 8.635612 0.817409 -1.739844 10 6 0 -1.499674 -0.194225 -0.122511 11 6 0 -0.867840 -1.558425 0.270549 12 6 0 -1.360716 0.809224 1.041892 13 6 0 -2.968095 -0.399480 -0.485019 14 6 0 -0.773109 -2.485091 -0.938211 15 6 0 0.485778 -1.379693 0.890910 16 6 0 -3.928624 -0.755497 0.453836 17 6 0 -3.409843 -0.237390 -1.795166 18 6 0 2.648440 -0.944552 1.073024 19 6 0 -5.262026 -0.945821 0.152884 20 6 0 -4.739063 -0.419187 -2.150574 21 6 0 -3.254281 2.433117 1.428331 22 6 0 2.387832 -1.199250 2.391996 23 6 0 -5.642919 -0.770316 -1.165496 24 6 0 3.942548 -0.573192 0.491533 25 6 0 -2.938427 3.596711 -0.272045 26 6 0 5.117091 -0.566019 1.250331 27 6 0 4.007928 -0.215474 -0.858614 28 6 0 6.324076 -0.208072 0.682064 29 6 0 5.210730 0.143281 -1.437231 30 6 0 6.377867 0.149758 -0.668840 31 6 0 7.623597 0.518327 -1.260296 32 1 0 -1.528123 -1.995596 1.020876 33 1 0 -0.314383 1.100776 1.115759 34 1 0 -1.681938 0.381180 1.986597 35 1 0 -0.089569 -2.061811 -1.669585 36 1 0 -1.750882 -2.614202 -1.399434 37 1 0 -0.400404 -3.461570 -0.634114 38 1 0 -1.004133 1.236115 -1.314565 39 1 0 -2.679878 0.031755 -2.543817 40 1 0 -5.973355 -1.216761 0.917399 41 1 0 -5.075841 -0.292631 -3.168443 42 1 0 -3.625288 1.984716 2.334762 43 1 0 3.061751 -1.176702 3.230776 44 1 0 -3.056505 4.353964 -1.028596 45 1 0 5.093235 -0.849755 2.293122 46 1 0 3.098792 -0.222811 -1.441268 47 1 0 7.227962 -0.206460 1.273755 48 1 0 5.254342 0.419912 -2.480734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532008 4.239814 6.277807 0.000000 5 N 4.945815 3.359004 6.046697 2.975089 0.000000 6 N 2.557870 5.327361 8.662341 3.073591 4.833569 7 N 5.861027 4.480908 6.296026 2.843593 1.349866 8 N 7.011076 4.494419 5.887331 4.798609 2.184216 9 N 9.332587 12.795131 15.667418 9.445981 11.151713 10 C 3.792993 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128362 6.341197 2.383592 3.809154 12 C 3.549689 2.879242 6.364107 2.397009 1.444192 13 C 4.968298 2.362242 4.123332 2.410544 2.824993 14 C 3.953193 4.167451 6.369394 2.794421 4.992098 15 C 1.745062 4.153220 7.799629 2.982116 4.282708 16 C 5.203661 1.353452 3.579491 3.718561 3.279619 17 C 6.194916 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237579 9.914636 4.311616 5.638742 19 C 6.511294 2.334947 2.339200 4.848958 4.315498 20 C 7.345604 4.101551 2.349470 4.125807 4.594475 21 C 5.787846 3.381573 5.783220 4.211280 1.340071 22 C 1.711849 5.982553 10.096133 5.037030 5.778071 23 C 7.454656 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607275 11.057441 5.101445 6.625320 25 C 6.977951 4.984498 6.169843 4.057932 2.082963 26 C 4.699757 8.691283 12.360060 6.455468 7.725944 27 C 4.959937 8.027157 10.980394 4.830916 6.755582 28 C 6.070184 9.959409 13.450745 7.374955 8.764897 29 C 6.275320 9.383557 12.189744 5.998236 7.919778 30 C 6.752023 10.275513 13.378084 7.182906 8.855977 31 C 8.175698 11.662267 14.629009 8.408545 10.105388 32 H 2.792025 2.403777 6.047035 3.294182 4.037723 33 H 3.250919 3.868827 7.398660 2.520906 2.072708 34 H 3.180725 2.292151 6.432469 3.337899 2.055079 35 H 4.378752 4.994743 6.932777 2.495476 5.172111 36 H 4.823062 3.999355 5.441051 3.070640 5.113314 37 H 3.908742 4.695665 7.048290 3.821493 5.900650 38 H 5.136576 4.527645 6.317994 0.971577 2.520435 39 H 6.388159 4.477819 4.487767 2.325219 3.903607 40 H 6.927739 2.574646 2.601778 5.816454 4.980479 41 H 8.293883 5.180879 2.587313 4.749075 5.422146 42 H 5.645992 2.965590 5.842218 4.860512 2.124513 43 H 2.444681 6.784654 11.051936 6.066718 6.573447 44 H 7.932850 5.979213 6.582478 4.657576 3.120406 45 H 4.431689 8.663911 12.603856 6.943630 7.931475 46 H 4.881840 7.407809 10.055040 3.920892 6.127547 47 H 6.771004 10.814732 14.443661 8.405949 9.653418 48 H 7.094601 9.859504 12.301050 6.166447 8.256716 6 7 8 9 10 6 N 0.000000 7 N 5.183003 0.000000 8 N 7.004658 2.252489 0.000000 9 N 7.585280 10.849552 12.931960 0.000000 10 C 3.196131 2.957056 4.400721 10.313253 0.000000 11 C 2.477244 4.453861 5.823879 10.000093 1.553948 12 C 3.552296 2.418760 3.593668 10.376160 1.543390 13 C 4.629817 3.287474 4.147086 11.734625 1.526369 14 C 2.979507 5.374464 6.881617 10.003658 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497830 4.074240 4.237535 12.850926 2.558710 17 C 5.430629 3.615927 4.528899 12.091677 2.539366 18 C 1.375108 6.043207 7.790768 6.845653 4.381684 19 C 6.820591 4.963909 4.700955 14.136327 3.846561 20 C 6.765711 4.583524 4.966761 13.437998 3.828483 21 C 6.058538 2.197211 1.319333 12.410375 3.519472 22 C 2.308199 6.444264 7.888266 7.757176 4.737671 23 C 7.342041 5.152941 5.027517 14.378011 4.311168 24 C 2.445797 6.799594 8.708875 5.379374 5.489850 25 C 6.488032 1.320565 1.351530 11.993220 4.057531 26 C 3.731521 7.950540 9.767515 4.820271 6.767903 27 C 2.814649 6.664936 8.758819 4.822745 5.556616 28 C 4.861066 8.834301 10.739952 3.501492 7.865024 29 C 4.195753 7.693146 9.828270 3.503690 6.846307 30 C 5.051555 8.723341 10.772338 2.586546 7.903952 31 C 6.444538 9.869359 11.943009 1.159134 9.221516 32 H 3.318407 4.921456 5.907281 10.901196 2.133795 33 H 2.983587 2.711940 4.198173 9.398786 2.148315 34 H 3.947999 3.294561 3.911826 10.978547 2.193775 35 H 2.718302 5.308203 7.079381 9.188233 2.805301 36 H 4.009938 5.448549 6.768676 10.943998 2.747713 37 H 3.225479 6.382626 7.832365 10.058921 3.485065 38 H 3.771870 2.024618 4.126167 9.658202 1.926765 39 H 5.186276 3.568064 4.906333 11.371189 2.703085 40 H 7.562352 5.763741 5.177805 14.987351 4.705402 41 H 7.497677 5.195355 5.611251 13.830294 4.698547 42 H 6.360669 3.221403 2.146713 12.972844 3.912059 43 H 3.347149 7.273253 8.611665 7.729907 5.745990 44 H 7.220651 2.096426 2.142850 12.235958 4.891904 45 H 4.092254 8.317181 9.970081 5.620737 7.052053 46 H 2.429821 5.952229 8.106624 5.641594 4.783913 47 H 5.825498 9.764321 11.602601 3.480168 8.838628 48 H 4.822834 7.866969 10.067264 3.484237 7.180189 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844898 2.480401 0.000000 16 C 3.169651 3.064036 1.389536 3.858311 4.479688 17 C 3.531868 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376075 5.854065 4.257386 2.213509 19 C 4.438243 4.369295 2.442852 4.869314 5.811212 20 C 4.705961 4.807709 2.431211 4.633203 6.121451 21 C 4.792491 2.524273 3.430222 5.995458 5.367904 22 C 3.902427 4.461878 6.132112 4.768146 2.429738 23 C 5.048240 5.069987 2.784825 5.167897 6.493156 24 C 4.915216 5.508047 6.981463 5.285542 3.572003 25 C 5.581860 3.462035 4.001972 6.490046 6.151605 26 C 6.145261 6.625460 8.270998 6.570161 4.715963 27 C 5.181857 5.786559 6.988443 5.292997 4.101437 28 C 7.329151 7.760180 9.367133 7.627592 5.958359 29 C 6.539214 7.055028 8.251938 6.554670 5.483143 30 C 7.503373 7.952808 9.363891 7.625710 6.284008 31 C 8.874732 9.279147 10.659614 8.923505 7.692765 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157845 2.616017 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728594 38 H 3.215683 2.421214 2.687093 3.747318 3.731811 39 H 3.705781 3.898968 2.123131 3.542351 4.879643 40 H 5.157658 5.039499 3.415598 5.665201 6.461242 41 H 5.579979 5.722164 3.413909 5.319240 6.970771 42 H 4.941492 2.860346 3.750661 6.231088 5.504982 43 H 4.934606 5.319148 7.125325 5.813647 3.485945 44 H 6.436953 4.441599 4.785240 7.210738 7.007646 45 H 6.334621 6.780211 8.538493 6.894188 4.845172 46 H 4.521985 5.207532 6.144326 4.512494 3.688533 47 H 8.268993 8.651633 10.348436 8.608258 6.854203 48 H 6.997463 7.504629 8.500751 6.866484 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188883 6.810067 4.132194 4.811318 22 C 6.622008 7.215991 1.368383 7.974846 8.487406 23 C 2.358233 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707102 1.466546 9.218336 9.076057 25 C 4.522068 4.152404 7.324299 5.119988 4.785249 26 C 9.082690 9.060444 2.503789 10.443884 10.427439 27 C 8.062445 7.476693 2.472041 9.353534 8.844236 28 C 10.269841 10.044238 3.769026 11.621621 11.421973 29 C 9.376125 8.636394 3.748345 10.648625 9.991176 30 C 10.406903 9.859907 4.259135 11.720180 11.229664 31 C 11.747965 11.072217 5.686526 13.045309 12.430079 32 H 2.760758 3.816051 4.307098 3.974603 4.780512 33 H 4.116629 4.454891 3.600488 5.440116 5.705876 34 H 2.947709 4.203571 4.619996 4.235618 5.206033 35 H 4.577523 3.790581 4.033221 5.596529 4.954528 36 H 3.410565 2.925404 5.315527 4.185847 3.783057 37 H 4.577642 4.560713 4.306409 5.530256 5.511779 38 H 3.955554 2.861754 4.878236 5.004389 4.169968 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337463 4.694729 7.037916 4.003443 5.209365 43 H 7.533536 8.247662 2.209210 8.877612 9.507126 44 H 5.391176 4.668298 8.064581 5.860712 5.183899 45 H 9.207920 9.454704 2.733980 10.574558 10.798421 46 H 7.297928 6.518266 2.654316 8.542092 7.872334 47 H 11.200140 11.071682 4.642962 12.561959 12.449135 48 H 9.711857 8.716086 4.613208 10.926810 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779099 0.000000 23 C 4.763980 8.793900 0.000000 24 C 7.855562 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213775 8.082015 0.000000 26 C 8.894176 3.025431 11.029767 1.398348 9.194417 27 C 8.061318 3.762843 9.671653 1.398261 7.945355 28 C 9.963821 4.404580 12.121822 2.416876 10.058860 29 C 9.225574 4.943088 10.895421 2.416971 8.927070 30 C 10.118801 5.206623 12.066171 2.792830 9.941441 31 C 11.367646 6.610790 13.329292 4.220241 11.045788 32 H 4.770654 4.224788 4.817995 5.677295 5.910541 33 H 3.242813 3.771056 6.090846 4.616632 3.878311 34 H 2.644687 4.384648 5.191435 5.897533 4.125514 35 H 6.310061 4.835077 5.723789 4.810862 6.487525 36 H 5.977616 5.788435 4.313072 6.336926 6.423138 37 H 6.866268 4.695710 5.916856 5.335826 7.509460 38 H 3.744257 5.583460 5.056315 5.568235 3.225020 39 H 4.677012 7.180480 3.364922 7.309982 4.235175 40 H 4.579959 8.490241 2.155678 9.945888 5.813353 41 H 5.646071 9.351301 2.135780 9.736811 5.299495 42 H 1.077184 6.804302 4.890075 8.198325 3.140979 43 H 7.494790 1.076210 9.760309 2.939979 8.429553 44 H 3.124942 8.495848 5.741648 8.693354 1.076915 45 H 9.011445 2.729676 11.279776 2.155525 9.531984 46 H 7.459899 4.019055 8.763180 2.137852 7.239050 47 H 10.810582 5.065862 13.112111 3.397103 10.963989 48 H 9.577603 5.880652 11.040688 3.397269 9.060454 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485267 8.364350 33 H 5.683064 4.930825 6.780141 6.161284 6.991097 34 H 6.904062 6.389507 8.132976 7.699874 8.489132 35 H 6.154073 4.566850 7.078238 5.745397 6.907985 36 H 7.641032 6.261811 8.679116 7.487936 8.616833 37 H 6.509846 5.479136 7.585263 6.717497 7.680355 38 H 6.877191 5.237916 7.731420 6.311406 7.489396 39 H 8.691698 6.901288 9.567393 7.968604 9.250524 40 H 11.114508 10.187385 12.340975 11.509898 12.527418 41 H 11.112882 9.373160 12.032941 10.440337 11.731630 42 H 9.171228 8.561803 10.321317 9.782332 10.604329 43 H 2.918821 4.306079 4.251698 5.305728 5.288017 44 H 9.808537 8.415157 10.570422 9.286764 10.334995 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306407 3.327114 0.000000 34 H 9.856678 2.570085 1.773805 0.000000 35 H 8.143559 3.051623 4.220266 4.676699 0.000000 36 H 9.884986 2.508026 4.710710 4.521313 1.771463 37 H 8.978657 2.481899 4.887173 4.824643 1.768657 38 H 8.657707 4.021543 2.529931 3.476781 3.440753 39 H 10.394506 4.259545 4.486744 4.652164 3.443399 40 H 13.879120 4.514131 6.118357 4.702431 6.482710 41 H 12.867571 5.747763 6.554956 6.208625 5.499043 42 H 11.900090 4.686926 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588953 5.145636 5.893028 44 H 11.350346 6.844939 4.764527 5.173377 7.097586 45 H 4.571779 6.839148 5.867971 6.892905 6.635781 46 H 4.588670 5.532925 4.465426 5.913581 3.687776 47 H 2.665194 8.940581 7.656422 8.957667 8.102582 48 H 2.666931 8.006109 6.664011 8.250487 5.947630 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028817 4.587624 2.402012 0.000000 40 H 5.014961 6.205171 5.974230 4.938198 0.000000 41 H 4.424300 6.190695 4.727867 2.497203 4.284116 42 H 6.213506 6.991147 4.555046 5.339325 4.215660 43 H 6.831302 5.669613 6.558447 8.232411 9.326654 44 H 7.099120 8.263962 3.743660 4.595566 6.582392 45 H 7.974345 6.750582 7.385402 9.197517 11.157810 46 H 5.407388 4.835849 4.356433 5.888416 9.426298 47 H 9.672787 8.510445 8.749161 10.620541 13.244715 48 H 7.710268 7.102962 6.418306 7.943959 11.844290 41 42 43 44 45 41 H 0.000000 42 H 6.129900 0.000000 43 H 10.389994 7.450765 0.000000 44 H 5.499773 4.153195 9.282434 0.000000 45 H 11.556348 9.167802 2.261198 10.224028 0.000000 46 H 8.355395 8.021523 4.768571 7.681461 4.279781 47 H 13.081442 11.122950 4.704106 11.483403 2.451529 48 H 10.377540 10.221812 6.322814 9.308901 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690908214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3292578838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3171 613. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000526 -0.000003851 -0.000002046 2 9 0.000000222 -0.000003733 -0.000001643 3 9 0.000000340 -0.000000423 -0.000001708 4 8 0.000000030 0.000001374 0.000000444 5 7 -0.000001071 -0.000002056 0.000003130 6 7 0.000000385 0.000000116 -0.000001319 7 7 -0.000000966 -0.000000449 0.000004040 8 7 -0.000001472 -0.000002734 0.000004724 9 7 -0.000000226 0.000005649 0.000001953 10 6 0.000000000 -0.000000375 -0.000000236 11 6 0.000000413 -0.000000715 -0.000002123 12 6 -0.000000516 -0.000001872 0.000001191 13 6 -0.000000008 -0.000000522 -0.000000400 14 6 0.000000939 0.000001090 -0.000003396 15 6 0.000000386 -0.000000782 -0.000001790 16 6 0.000000235 -0.000002069 -0.000001155 17 6 0.000000334 0.000001335 -0.000000306 18 6 0.000000226 -0.000000766 -0.000001000 19 6 0.000000447 -0.000002131 -0.000001566 20 6 0.000000198 0.000001344 -0.000000881 21 6 -0.000000682 -0.000003169 0.000003218 22 6 0.000000103 -0.000002237 -0.000001315 23 6 0.000000276 -0.000000468 -0.000001005 24 6 0.000000095 0.000000710 -0.000000470 25 6 -0.000001435 -0.000000311 0.000005243 26 6 0.000000232 0.000000150 -0.000000280 27 6 0.000000148 0.000002688 0.000000022 28 6 0.000000030 0.000001422 0.000000010 29 6 0.000000232 0.000003966 0.000000830 30 6 0.000000028 0.000003306 0.000000839 31 6 -0.000000439 0.000004492 0.000001411 32 1 0.000000639 -0.000002027 -0.000002795 33 1 -0.000000468 -0.000001760 0.000001732 34 1 -0.000000366 -0.000003417 0.000000560 35 1 0.000000835 0.000002362 -0.000002805 36 1 0.000000999 0.000001372 -0.000003693 37 1 0.000001266 0.000000752 -0.000004814 38 1 -0.000000408 0.000001581 0.000001794 39 1 0.000000145 0.000002678 -0.000000032 40 1 0.000000384 -0.000003495 -0.000002024 41 1 0.000000247 0.000002683 -0.000000680 42 1 -0.000000910 -0.000004643 0.000002685 43 1 0.000000154 -0.000003463 -0.000001335 44 1 -0.000001564 0.000000359 0.000006155 45 1 0.000000104 -0.000001389 -0.000000676 46 1 0.000000104 0.000003163 0.000000039 47 1 -0.000000118 0.000000838 0.000000333 48 1 -0.000000055 0.000005426 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000087 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 6.91D-11 DEPred=-1.42D-11 R=-4.86D+00 Trust test=-4.86D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.31899129D-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= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 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D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00652 D85 0.00402 0.00000 0.00000 0.00001 0.00001 0.00403 D86 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D89 -3.03549 -0.00000 0.00000 -0.00007 -0.00007 -3.03556 D90 0.10635 -0.00000 0.00000 -0.00007 -0.00007 0.10628 D91 0.11190 -0.00000 0.00000 -0.00007 -0.00007 0.11183 D92 -3.02945 -0.00000 0.00000 -0.00007 -0.00007 -3.02952 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00001 -0.00001 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01254 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13089 D112 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.546558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735233 -1.591580 2.605002 2 9 0 -3.552951 -0.920500 1.743579 3 9 0 -6.929911 -0.948441 -1.487269 4 8 0 -0.781896 0.294449 -1.226465 5 7 0 -2.161088 1.985833 0.795466 6 7 0 1.557132 -1.052886 0.243437 7 7 0 -1.950212 2.721908 -0.316228 8 7 0 -3.767464 3.465796 0.787370 9 7 0 8.635642 0.817314 -1.739878 10 6 0 -1.499679 -0.194205 -0.122496 11 6 0 -0.867832 -1.558404 0.270550 12 6 0 -1.360748 0.809226 1.041926 13 6 0 -2.968094 -0.399472 -0.485021 14 6 0 -0.773098 -2.485057 -0.938221 15 6 0 0.485786 -1.379670 0.890909 16 6 0 -3.928625 -0.755521 0.453819 17 6 0 -3.409833 -0.237358 -1.795168 18 6 0 2.648450 -0.944533 1.073020 19 6 0 -5.262022 -0.945856 0.152852 20 6 0 -4.739048 -0.419165 -2.150590 21 6 0 -3.254342 2.433088 1.428353 22 6 0 2.387838 -1.199213 2.391994 23 6 0 -5.642907 -0.770326 -1.165526 24 6 0 3.942561 -0.573191 0.491523 25 6 0 -2.938456 3.596726 -0.271986 26 6 0 5.117090 -0.565934 1.250342 27 6 0 4.007959 -0.215578 -0.858651 28 6 0 6.324079 -0.208012 0.682068 29 6 0 5.210764 0.143153 -1.437275 30 6 0 6.377887 0.149711 -0.668864 31 6 0 7.623621 0.518253 -1.260328 32 1 0 -1.528110 -1.995589 1.020873 33 1 0 -0.314418 1.100787 1.115817 34 1 0 -1.681983 0.381164 1.986618 35 1 0 -0.089565 -2.061762 -1.669593 36 1 0 -1.750872 -2.614171 -1.399441 37 1 0 -0.400382 -3.461536 -0.634135 38 1 0 -1.004133 1.236160 -1.314520 39 1 0 -2.679865 0.031813 -2.543807 40 1 0 -5.973353 -1.216822 0.917356 41 1 0 -5.075820 -0.292590 -3.168458 42 1 0 -3.625368 1.984661 2.334763 43 1 0 3.061758 -1.176664 3.230774 44 1 0 -3.056523 4.353996 -1.028524 45 1 0 5.093221 -0.849581 2.293156 46 1 0 3.098833 -0.222975 -1.441320 47 1 0 7.227953 -0.206335 1.273775 48 1 0 5.254390 0.419701 -2.480799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425034 0.000000 3 F 8.712907 4.673652 0.000000 4 O 4.531989 4.239813 6.277809 0.000000 5 N 4.945804 3.359014 6.046695 2.975090 0.000000 6 N 2.557870 5.327373 8.662341 3.073593 4.833602 7 N 5.861004 4.480928 6.296047 2.843598 1.349866 8 N 7.011071 4.494435 5.887320 4.798603 2.184217 9 N 9.332588 12.795166 15.667423 9.446004 11.151806 10 C 3.792985 2.868042 5.649681 1.404544 2.456152 11 C 2.832064 3.128354 6.341197 2.383591 3.809155 12 C 3.549678 2.879241 6.364103 2.397011 1.444192 13 C 4.968298 2.362241 4.123332 2.410545 2.824993 14 C 3.953200 4.167430 6.369379 2.794426 4.992098 15 C 1.745063 4.153225 7.799631 2.982107 4.282716 16 C 5.203668 1.353452 3.579491 3.718561 3.279624 17 C 6.194916 3.606923 3.604357 2.740857 3.635014 18 C 2.534962 6.237596 9.914640 4.311610 5.638770 19 C 6.511304 2.334947 2.339200 4.848959 4.315501 20 C 7.345609 4.101550 2.349470 4.125809 4.594469 21 C 5.787847 3.381581 5.783200 4.211274 1.340070 22 C 1.711849 5.982567 10.096139 5.037012 5.778075 23 C 7.454664 3.585158 1.338515 4.976635 4.854377 24 C 3.973771 7.607297 11.057444 5.101448 6.625369 25 C 6.977935 4.984520 6.169860 4.057933 2.082963 26 C 4.699757 8.691295 12.360059 6.455452 7.725949 27 C 4.959940 8.027196 10.980403 4.830954 6.755697 28 C 6.070184 9.959426 13.450744 7.374947 8.764923 29 C 6.275322 9.383597 12.189753 5.998275 7.919899 30 C 6.752025 10.275543 13.378087 7.182922 8.856055 31 C 8.175699 11.662300 14.629012 8.408564 10.105474 32 H 2.792027 2.403768 6.047044 3.294182 4.037720 33 H 3.250889 3.868822 7.398658 2.520913 2.072708 34 H 3.180732 2.292142 6.432455 3.337900 2.055078 35 H 4.378758 4.994724 6.932753 2.495479 5.172113 36 H 4.823067 3.999323 5.441031 3.070652 5.113309 37 H 3.908755 4.695644 7.048278 3.821495 5.900650 38 H 5.136551 4.527651 6.318003 0.971577 2.520436 39 H 6.388156 4.477818 4.487768 2.325222 3.903597 40 H 6.927750 2.574645 2.601779 5.816454 4.980484 41 H 8.293887 5.180879 2.587313 4.749078 5.422137 42 H 5.646005 2.965587 5.842177 4.860504 2.124512 43 H 2.444680 6.784670 11.051944 6.066698 6.573448 44 H 7.932830 5.979239 6.582508 4.657578 3.120407 45 H 4.431688 8.663911 12.603852 6.943597 7.931433 46 H 4.881844 7.407858 10.055055 3.920963 6.127709 47 H 6.771003 10.814742 14.443657 8.405931 9.653418 48 H 7.094604 9.859552 12.301061 6.166505 8.256876 6 7 8 9 10 6 N 0.000000 7 N 5.183026 0.000000 8 N 7.004690 2.252489 0.000000 9 N 7.585280 10.849633 12.932072 0.000000 10 C 3.196144 2.957064 4.400718 10.313283 0.000000 11 C 2.477244 4.453866 5.823878 10.000094 1.553948 12 C 3.552333 2.418760 3.593668 10.376237 1.543390 13 C 4.629824 3.287490 4.147080 11.734646 1.526369 14 C 2.979497 5.374472 6.881609 10.003634 2.537977 15 C 1.293751 4.920792 6.448209 8.841263 2.524754 16 C 5.497838 4.074261 4.237540 12.850950 2.558709 17 C 5.430630 3.615939 4.528880 12.091686 2.539367 18 C 1.375108 6.043218 7.790799 6.845653 4.381691 19 C 6.820596 4.963932 4.700956 14.136345 3.846560 20 C 6.765712 4.583539 4.966740 13.438001 3.828483 21 C 6.058575 2.197211 1.319333 12.410485 3.519467 22 C 2.308199 6.444248 7.888275 7.757177 4.737667 23 C 7.342043 5.152961 5.027506 14.378020 4.311168 24 C 2.445797 6.799625 8.708928 5.379374 5.489865 25 C 6.488056 1.320565 1.351530 11.993314 4.057535 26 C 3.731525 7.950521 9.767522 4.820269 6.767901 27 C 2.814646 6.665046 8.758944 4.822746 5.556658 28 C 4.861069 8.834303 10.739982 3.501490 7.865030 29 C 4.195751 7.693263 9.828407 3.503691 6.846349 30 C 5.051555 8.723404 10.772428 2.586546 7.903977 31 C 6.444538 9.869432 11.943111 1.159134 9.221543 32 H 3.318406 4.921461 5.907280 10.901194 2.133796 33 H 2.983632 2.711937 4.198175 9.398879 2.148317 34 H 3.948044 3.294560 3.911826 10.978633 2.193774 35 H 2.718294 5.308210 7.079372 9.188212 2.805299 36 H 4.009931 5.448562 6.768662 10.943978 2.747712 37 H 3.225459 6.382633 7.832359 10.058874 3.485065 38 H 3.771875 2.024623 4.126163 9.658241 1.926767 39 H 5.186275 3.568069 4.906307 11.371192 2.703086 40 H 7.562358 5.763765 5.177813 14.987372 4.705401 41 H 7.497675 5.195367 5.611224 13.830290 4.698548 42 H 6.360711 3.221402 2.146713 12.972962 3.912050 43 H 3.347148 7.273233 8.611674 7.729910 5.745985 44 H 7.220670 2.096426 2.142850 12.236047 4.891910 45 H 4.092261 8.317112 9.970036 5.620734 7.052036 46 H 2.429815 5.952396 8.106796 5.641594 4.783977 47 H 5.825501 9.764293 11.602601 3.480165 8.838625 48 H 4.822830 7.867135 10.067447 3.484239 7.180245 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525090 0.000000 14 C 1.526036 3.888266 3.061545 0.000000 15 C 1.499691 2.867709 3.844899 2.480400 0.000000 16 C 3.169647 3.064033 1.389536 3.858292 4.479691 17 C 3.531872 3.652833 1.392085 3.569157 4.867826 18 C 3.658556 4.376106 5.854070 4.257381 2.213509 19 C 4.438240 4.369292 2.442852 4.869294 5.811215 20 C 4.705964 4.807704 2.431211 4.633196 6.121452 21 C 4.792489 2.524273 3.430209 5.995448 5.367917 22 C 3.902427 4.461884 6.132112 4.768149 2.429738 23 C 5.048239 5.069983 2.784825 5.167883 6.493158 24 C 4.915217 5.508094 6.981472 5.285531 3.572004 25 C 5.581863 3.462035 4.001983 6.490048 6.151608 26 C 6.145265 6.625472 8.270996 6.570171 4.715966 27 C 5.181855 5.786659 6.988471 5.292955 4.101435 28 C 7.329154 7.760208 9.367135 7.627594 5.958361 29 C 6.539212 7.055130 8.251966 6.554628 5.483142 30 C 7.503373 7.952876 9.363907 7.625690 6.284008 31 C 8.874733 9.279220 10.659631 8.923481 7.692765 32 H 1.090909 2.809883 2.624663 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157852 2.616023 34 H 2.714710 1.085759 2.893522 4.194755 3.000056 35 H 2.150169 4.148592 3.528788 1.086877 2.711540 36 H 2.164087 4.222809 2.687505 1.088777 3.431083 37 H 2.158443 4.687312 3.998951 1.088529 2.728593 38 H 3.215682 2.421215 2.687099 3.747323 3.731801 39 H 3.705787 3.898964 2.123131 3.542358 4.879642 40 H 5.157652 5.039496 3.415597 5.665178 6.461246 41 H 5.579984 5.722158 3.413909 5.319238 6.970772 42 H 4.941486 2.860346 3.750638 6.231071 5.505000 43 H 4.934606 5.319151 7.125326 5.813650 3.485945 44 H 6.436958 4.441599 4.785256 7.210744 7.007645 45 H 6.334629 6.780186 8.538481 6.894220 4.845178 46 H 4.521980 5.207669 6.144368 4.512425 3.688530 47 H 8.268996 8.651642 10.348432 8.608271 6.854205 48 H 6.997459 7.504756 8.500789 6.866424 6.111116 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608861 6.740133 0.000000 19 C 1.380129 2.779812 7.963810 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401706 4.188860 6.810106 4.132184 4.811292 22 C 6.622016 7.215988 1.368383 7.974855 8.487405 23 C 2.358232 2.380572 8.589996 1.383476 1.382255 24 C 7.873388 7.707103 1.466546 9.218347 9.076057 25 C 4.522088 4.152407 7.324315 5.120010 4.785255 26 C 9.082695 9.060436 2.503790 10.443888 10.427431 27 C 8.062473 7.476709 2.472042 9.353555 8.844246 28 C 10.269849 10.044233 3.769026 11.621628 11.421966 29 C 9.376155 8.636410 3.748345 10.648648 9.991185 30 C 10.406924 9.859912 4.259136 11.720196 11.229665 31 C 11.747987 11.072223 5.686527 13.045325 12.430081 32 H 2.760759 3.816064 4.307098 3.974607 4.780524 33 H 4.116626 4.454891 3.600521 5.440113 5.705875 34 H 2.947698 4.203562 4.620041 4.235606 5.206021 35 H 4.577502 3.790568 4.033218 5.596505 4.954511 36 H 3.410537 2.925405 5.315523 4.185818 3.783051 37 H 4.577626 4.560714 4.306397 5.530238 5.511776 38 H 3.955561 2.861760 4.878230 5.004398 4.169976 39 H 3.341415 1.079707 6.513496 3.859449 2.144349 40 H 2.146760 3.858596 8.627506 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390064 1.079580 42 H 3.337441 4.694694 7.037966 4.003412 5.209324 43 H 7.533545 8.247659 2.209211 8.877623 9.507126 44 H 5.391202 4.668308 8.064590 5.860743 5.183916 45 H 9.207916 9.454689 2.733981 10.574556 10.798409 46 H 7.297967 6.518294 2.654317 8.542122 7.872353 47 H 11.200142 11.071670 4.642962 12.561961 12.449124 48 H 9.711895 8.716111 4.613208 10.926838 10.034019 21 22 23 24 25 21 C 0.000000 22 C 6.779116 0.000000 23 C 4.763960 8.793905 0.000000 24 C 7.855621 2.533940 9.729639 0.000000 25 C 2.084464 7.646387 5.213791 8.082051 0.000000 26 C 8.894195 3.025430 11.029766 1.398348 9.194403 27 C 8.061441 3.762847 9.671667 1.398261 7.945472 28 C 9.963860 4.404579 12.121822 2.416877 10.058867 29 C 9.225706 4.943092 10.895434 2.416971 8.927198 30 C 10.118893 5.206625 12.066178 2.792831 9.941513 31 C 11.367748 6.610792 13.329299 4.220242 11.045872 32 H 4.770649 4.224789 4.818004 5.677294 5.910545 33 H 3.242816 3.771050 6.090844 4.616689 3.878309 34 H 2.644686 4.384674 5.191421 5.897592 4.125513 35 H 6.310053 4.835081 5.723767 4.810852 6.487525 36 H 5.977597 5.788437 4.313053 6.336917 6.423142 37 H 6.866261 4.695715 5.916845 5.335803 7.509463 38 H 3.744253 5.583436 5.056324 5.568242 3.225021 39 H 4.676986 7.180472 3.364923 7.309979 4.235168 40 H 4.579954 8.490253 2.155678 9.945901 5.813379 41 H 5.646041 9.351299 2.135780 9.736806 5.299495 42 H 1.077184 6.804335 4.890035 8.198395 3.140979 43 H 7.494808 1.076210 9.760316 2.939981 8.429541 44 H 3.124942 8.495831 5.741675 8.693382 1.076915 45 H 9.011416 2.729671 11.279770 2.155526 9.531917 46 H 7.460063 4.019061 8.763201 2.137852 7.239221 47 H 10.810596 5.065860 13.112107 3.397103 10.963965 48 H 9.577773 5.880656 11.040707 3.397268 9.060633 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419586 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801121 6.111392 8.060217 7.485261 8.364348 33 H 5.683075 4.930952 6.780173 6.161411 6.991180 34 H 6.904092 6.389608 8.133020 7.699978 8.489209 35 H 6.154086 4.566806 7.078243 5.745355 6.907967 36 H 7.641042 6.261776 8.679119 7.487899 8.616815 37 H 6.509859 5.479062 7.585261 6.717423 7.680315 38 H 6.877167 5.237979 7.731409 6.311472 7.489424 39 H 8.691684 6.901300 9.567382 7.968616 9.250524 40 H 11.114516 10.187408 12.340984 11.509922 12.527436 41 H 11.112872 9.373163 12.032930 10.440339 11.731625 42 H 9.171263 8.561928 10.321371 9.782466 10.604430 43 H 2.918817 4.306086 4.251697 5.305735 5.288021 44 H 9.808511 8.415270 10.570418 9.286890 10.335060 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861572 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761018 0.000000 33 H 8.306497 3.327102 0.000000 34 H 9.856760 2.570076 1.773806 0.000000 35 H 8.143538 3.051623 4.220283 4.676704 0.000000 36 H 9.884966 2.508025 4.710715 4.521302 1.771463 37 H 8.978612 2.481899 4.887178 4.824644 1.768657 38 H 8.657741 4.021543 2.529935 3.476781 3.440755 39 H 10.394507 4.259559 4.486746 4.652157 3.443394 40 H 13.879139 4.514131 6.118353 4.702418 6.482685 41 H 12.867565 5.747778 6.554957 6.208613 5.499028 42 H 11.900201 4.686916 3.637231 2.543453 6.701516 43 H 6.622185 5.159573 4.588943 5.145662 5.893032 44 H 11.350425 6.844946 4.764525 5.173377 7.097588 45 H 4.571777 6.839157 5.867932 6.892901 6.635814 46 H 4.588669 5.532916 4.465600 5.913709 3.687699 47 H 2.665194 8.940584 7.656428 8.957694 8.102598 48 H 2.666931 8.006101 6.664169 8.250611 5.947568 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922993 4.784953 0.000000 39 H 3.028834 4.587633 2.402015 0.000000 40 H 5.014926 6.205149 5.974239 4.938198 0.000000 41 H 4.424301 6.190697 4.727874 2.497204 4.284116 42 H 6.213475 6.991134 4.555041 5.339292 4.215634 43 H 6.831305 5.669619 6.558421 8.232402 9.326669 44 H 7.099130 8.263967 3.743661 4.595565 6.582427 45 H 7.974375 6.750631 7.385348 9.197496 11.157811 46 H 5.407329 4.835735 4.356545 5.888442 9.426328 47 H 9.672800 8.510462 8.749132 10.620524 13.244720 48 H 7.710214 7.102860 6.418405 7.943981 11.844319 41 42 43 44 45 41 H 0.000000 42 H 6.129856 0.000000 43 H 10.389992 7.450803 0.000000 44 H 5.499785 4.153195 9.282412 0.000000 45 H 11.556334 9.167794 2.261183 10.223947 0.000000 46 H 8.355406 8.021680 4.768581 7.681632 4.279782 47 H 13.081427 11.122982 4.704101 11.483364 2.451528 48 H 10.377547 10.221978 6.322823 9.309085 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477897 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624332 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3673814734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3275485502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3351 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1297 384. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 5 cycles NFock= 5 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 0.000000188 -0.000002871 -0.000002096 2 9 0.000000087 -0.000003853 -0.000001232 3 9 0.000000481 -0.000000408 -0.000001605 4 8 -0.000000162 0.000001631 0.000000603 5 7 -0.000000653 -0.000001799 0.000002663 6 7 0.000000335 0.000000363 -0.000001230 7 7 -0.000000881 -0.000000231 0.000003744 8 7 -0.000001189 -0.000002349 0.000005032 9 7 -0.000000247 0.000005636 0.000001796 10 6 -0.000000001 -0.000000393 -0.000000121 11 6 0.000000573 -0.000000719 -0.000002195 12 6 -0.000000339 -0.000002039 0.000001242 13 6 0.000000265 -0.000000244 -0.000000791 14 6 0.000000929 0.000000996 -0.000003514 15 6 0.000000461 -0.000001560 -0.000001694 16 6 0.000000127 -0.000002144 -0.000001135 17 6 0.000000079 0.000001293 -0.000000462 18 6 0.000000119 -0.000000287 -0.000001037 19 6 0.000000274 -0.000002150 -0.000001486 20 6 0.000000256 0.000001328 -0.000000678 21 6 -0.000001303 -0.000003337 0.000003596 22 6 0.000000422 -0.000003003 -0.000001470 23 6 0.000000315 -0.000000364 -0.000001598 24 6 0.000000192 0.000000797 -0.000000328 25 6 -0.000001439 -0.000000942 0.000004977 26 6 -0.000000032 0.000000004 -0.000000296 27 6 0.000000019 0.000002724 0.000000145 28 6 -0.000000017 0.000001275 0.000000542 29 6 -0.000000228 0.000003942 0.000000572 30 6 -0.000000131 0.000003277 0.000000677 31 6 0.000000201 0.000004720 0.000001460 32 1 0.000000609 -0.000002010 -0.000002802 33 1 -0.000000578 -0.000001649 0.000001653 34 1 -0.000000195 -0.000003511 0.000000593 35 1 0.000000823 0.000002340 -0.000002788 36 1 0.000001030 0.000001333 -0.000003695 37 1 0.000001283 0.000000770 -0.000004822 38 1 -0.000000414 0.000001421 0.000001922 39 1 0.000000097 0.000002635 0.000000047 40 1 0.000000298 -0.000003506 -0.000001958 41 1 0.000000309 0.000002652 -0.000000536 42 1 -0.000000918 -0.000004674 0.000002768 43 1 0.000000211 -0.000003536 -0.000001323 44 1 -0.000001546 0.000000336 0.000006170 45 1 0.000000118 -0.000001437 -0.000000776 46 1 0.000000163 0.000003215 0.000000055 47 1 0.000000018 0.000000822 0.000000349 48 1 -0.000000013 0.000005503 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000098 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= 2.00D-11 DEPred=-4.55D-11 R=-4.40D-01 Trust test=-4.40D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.74597780D-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: 0.52042 0.47958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 -0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 -0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A16 1.94658 -0.00000 -0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 -0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 -0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 -0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A35 1.89595 -0.00000 -0.00000 0.00000 -0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 0.00000 2.11866 A38 2.17793 0.00000 -0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 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A73 2.07134 0.00000 -0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 -0.00000 0.00000 2.10154 A77 2.09034 -0.00000 -0.00000 0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 -0.00000 0.00000 2.10125 A80 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 -0.00001 -0.00000 -0.00001 0.00544 D2 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00510 0.00000 0.00001 0.00000 0.00001 -0.00509 D4 3.13504 0.00000 -0.00000 0.00000 -0.00000 3.13504 D5 -2.87137 0.00000 -0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 -0.00000 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-0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 -0.00000 0.00000 -0.00000 -0.00250 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 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 0.000030 0.000004 NO Predicted change in Energy=-3.562180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591592 2.605001 2 9 0 -3.552946 -0.920478 1.743587 3 9 0 -6.929920 -0.948431 -1.487246 4 8 0 -0.781898 0.294428 -1.226482 5 7 0 -2.161068 1.985833 0.795447 6 7 0 1.557128 -1.052892 0.243438 7 7 0 -1.950205 2.721893 -0.316259 8 7 0 -3.767436 3.465806 0.787358 9 7 0 8.635629 0.817358 -1.739860 10 6 0 -1.499677 -0.194215 -0.122504 11 6 0 -0.867836 -1.558414 0.270548 12 6 0 -1.360731 0.809225 1.041908 13 6 0 -2.968095 -0.399476 -0.485020 14 6 0 -0.773103 -2.485073 -0.938218 15 6 0 0.485782 -1.379681 0.890908 16 6 0 -3.928625 -0.755509 0.453827 17 6 0 -3.409839 -0.237373 -1.795167 18 6 0 2.648445 -0.944541 1.073022 19 6 0 -5.262024 -0.945839 0.152868 20 6 0 -4.739056 -0.419175 -2.150582 21 6 0 -3.254311 2.433102 1.428345 22 6 0 2.387834 -1.199230 2.391994 23 6 0 -5.642914 -0.770321 -1.165510 24 6 0 3.942555 -0.573191 0.491528 25 6 0 -2.938444 3.596718 -0.272014 26 6 0 5.117090 -0.565973 1.250338 27 6 0 4.007945 -0.215530 -0.858633 28 6 0 6.324078 -0.208039 0.682068 29 6 0 5.210749 0.143212 -1.437254 30 6 0 6.377878 0.149733 -0.668852 31 6 0 7.623611 0.518287 -1.260311 32 1 0 -1.528116 -1.995593 1.020872 33 1 0 -0.314400 1.100782 1.115786 34 1 0 -1.681959 0.381171 1.986607 35 1 0 -0.089566 -2.061784 -1.669591 36 1 0 -1.750876 -2.614186 -1.399440 37 1 0 -0.400392 -3.461552 -0.634127 38 1 0 -1.004135 1.236138 -1.314543 39 1 0 -2.679873 0.031785 -2.543812 40 1 0 -5.973354 -1.216792 0.917378 41 1 0 -5.075832 -0.292609 -3.168450 42 1 0 -3.625325 1.984689 2.334767 43 1 0 3.061754 -1.176681 3.230775 44 1 0 -3.056518 4.353979 -1.028558 45 1 0 5.093226 -0.849661 2.293141 46 1 0 3.098815 -0.222899 -1.441296 47 1 0 7.227957 -0.206392 1.273768 48 1 0 5.254369 0.419799 -2.480768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712901 4.673651 0.000000 4 O 4.531998 4.239813 6.277808 0.000000 5 N 4.945806 3.359009 6.046696 2.975089 0.000000 6 N 2.557870 5.327367 8.662342 3.073594 4.833586 7 N 5.861012 4.480917 6.296034 2.843595 1.349866 8 N 7.011069 4.494427 5.887327 4.798607 2.184217 9 N 9.332587 12.795149 15.667422 9.445995 11.151761 10 C 3.792987 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549680 2.879242 6.364106 2.397010 1.444192 13 C 4.968297 2.362242 4.123332 2.410545 2.824993 14 C 3.953198 4.167441 6.369387 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982112 4.282711 16 C 5.203663 1.353452 3.579491 3.718561 3.279621 17 C 6.194915 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237587 9.914638 4.311614 5.638755 19 C 6.511297 2.334947 2.339200 4.848959 4.315500 20 C 7.345605 4.101551 2.349470 4.125808 4.594472 21 C 5.787841 3.381577 5.783212 4.211277 1.340071 22 C 1.711849 5.982559 10.096135 5.037021 5.778071 23 C 7.454659 3.585158 1.338515 4.976634 4.854378 24 C 3.973770 7.607286 11.057444 5.101448 6.625345 25 C 6.977940 4.984508 6.169849 4.057933 2.082963 26 C 4.699757 8.691288 12.360060 6.455461 7.725945 27 C 4.959938 8.027178 10.980400 4.830938 6.755643 28 C 6.070184 9.959417 13.450745 7.374952 8.764909 29 C 6.275321 9.383579 12.189751 5.998259 7.919842 30 C 6.752024 10.275529 13.378087 7.182916 8.856017 31 C 8.175698 11.662285 14.629013 8.408557 10.105433 32 H 2.792026 2.403773 6.047040 3.294182 4.037722 33 H 3.250902 3.868826 7.398659 2.520908 2.072707 34 H 3.180723 2.292149 6.432464 3.337899 2.055079 35 H 4.378756 4.994734 6.932766 2.495477 5.172112 36 H 4.823066 3.999341 5.441043 3.070646 5.113312 37 H 3.908751 4.695656 7.048285 3.821494 5.900650 38 H 5.136562 4.527648 6.317998 0.971577 2.520436 39 H 6.388157 4.477819 4.487767 2.325220 3.903602 40 H 6.927743 2.574645 2.601779 5.816454 4.980482 41 H 8.293884 5.180879 2.587313 4.749076 5.422142 42 H 5.645993 2.965590 5.842202 4.860509 2.124512 43 H 2.444681 6.784661 11.051939 6.066709 6.573446 44 H 7.932837 5.979225 6.582490 4.657577 3.120407 45 H 4.431689 8.663909 12.603853 6.943613 7.931450 46 H 4.881842 7.407836 10.055050 3.920932 6.127633 47 H 6.771003 10.814736 14.443659 8.405941 9.653416 48 H 7.094602 9.859530 12.301059 6.166480 8.256801 6 7 8 9 10 6 N 0.000000 7 N 5.183016 0.000000 8 N 7.004675 2.252489 0.000000 9 N 7.585280 10.849597 12.932019 0.000000 10 C 3.196138 2.957059 4.400720 10.313270 0.000000 11 C 2.477244 4.453863 5.823879 10.000094 1.553948 12 C 3.552315 2.418759 3.593668 10.376199 1.543390 13 C 4.629821 3.287480 4.147083 11.734637 1.526369 14 C 2.979501 5.374467 6.881614 10.003645 2.537978 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497835 4.074249 4.237538 12.850939 2.558710 17 C 5.430630 3.615931 4.528890 12.091684 2.539367 18 C 1.375108 6.043213 7.790783 6.845653 4.381688 19 C 6.820594 4.963918 4.700956 14.136338 3.846561 20 C 6.765712 4.583529 4.966751 13.438002 3.828483 21 C 6.058557 2.197211 1.319333 12.410432 3.519470 22 C 2.308199 6.444255 7.888268 7.757176 4.737668 23 C 7.342042 5.152949 5.027513 14.378017 4.311168 24 C 2.445797 6.799612 8.708902 5.379374 5.489858 25 C 6.488045 1.320565 1.351530 11.993272 4.057533 26 C 3.731523 7.950531 9.767517 4.820270 6.767902 27 C 2.814648 6.664996 8.758885 4.822745 5.556639 28 C 4.861068 8.834303 10.739966 3.501492 7.865028 29 C 4.195752 7.693210 9.828343 3.503690 6.846330 30 C 5.051555 8.723377 10.772385 2.586546 7.903965 31 C 6.444539 9.869400 11.943063 1.159134 9.221531 32 H 3.318406 4.921458 5.907280 10.901195 2.133795 33 H 2.983609 2.711939 4.198173 9.398833 2.148316 34 H 3.948020 3.294560 3.911826 10.978589 2.193774 35 H 2.718298 5.308206 7.079378 9.188222 2.805300 36 H 4.009935 5.448555 6.768671 10.943987 2.747713 37 H 3.225468 6.382629 7.832362 10.058896 3.485065 38 H 3.771874 2.024620 4.126166 9.658225 1.926766 39 H 5.186276 3.568065 4.906321 11.371193 2.703085 40 H 7.562355 5.763751 5.177809 14.987363 4.705402 41 H 7.497677 5.195359 5.611239 13.830294 4.698548 42 H 6.360690 3.221403 2.146713 12.972903 3.912055 43 H 3.347149 7.273243 8.611667 7.729908 5.745987 44 H 7.220662 2.096426 2.142850 12.236010 4.891907 45 H 4.092258 8.317144 9.970054 5.620736 7.052044 46 H 2.429818 5.952320 8.106716 5.641594 4.783948 47 H 5.825499 9.764307 11.602599 3.480167 8.838626 48 H 4.822832 7.867060 10.067362 3.484238 7.180220 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525091 0.000000 14 C 1.526036 3.888266 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064035 1.389536 3.858303 4.479689 17 C 3.531870 3.652835 1.392085 3.569159 4.867826 18 C 3.658556 4.376089 5.854068 4.257383 2.213509 19 C 4.438242 4.369294 2.442852 4.869305 5.811213 20 C 4.705962 4.807706 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430217 5.995454 5.367909 22 C 3.902427 4.461879 6.132112 4.768148 2.429738 23 C 5.048240 5.069985 2.784825 5.167891 6.493157 24 C 4.915217 5.508070 6.981468 5.285536 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151606 26 C 6.145263 6.625464 8.270997 6.570167 4.715965 27 C 5.181856 5.786611 6.988459 5.292975 4.101436 28 C 7.329153 7.760193 9.367135 7.627593 5.958360 29 C 6.539213 7.055081 8.251954 6.554648 5.483143 30 C 7.503373 7.952843 9.363901 7.625699 6.284008 31 C 8.874733 9.279184 10.659624 8.923492 7.692765 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157848 2.616020 34 H 2.714709 1.085759 2.893526 4.194756 3.000043 35 H 2.150169 4.148588 3.528797 1.086877 2.711540 36 H 2.164087 4.222812 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421214 2.687096 3.747320 3.731806 39 H 3.705784 3.898966 2.123131 3.542355 4.879642 40 H 5.157656 5.039498 3.415598 5.665191 6.461244 41 H 5.579982 5.722161 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750652 6.231081 5.504989 43 H 4.934606 5.319148 7.125325 5.813649 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007645 45 H 6.334625 6.780196 8.538486 6.894206 4.845175 46 H 4.521983 5.207604 6.144350 4.512457 3.688532 47 H 8.268995 8.651636 10.348434 8.608265 6.854204 48 H 6.997461 7.504696 8.500773 6.866452 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740133 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401710 4.188873 6.810085 4.132191 4.811307 22 C 6.622012 7.215989 1.368383 7.974850 8.487405 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873381 7.707104 1.466546 9.218342 9.076058 25 C 4.522077 4.152404 7.324308 5.119997 4.785250 26 C 9.082692 9.060441 2.503790 10.443886 10.427436 27 C 8.062461 7.476704 2.472042 9.353546 8.844243 28 C 10.269845 10.044237 3.769026 11.621625 11.421971 29 C 9.376142 8.636405 3.748345 10.648639 9.991183 30 C 10.406915 9.859911 4.259135 11.720189 11.229667 31 C 11.747977 11.072223 5.686527 13.045318 12.430082 32 H 2.760759 3.816057 4.307098 3.974605 4.780518 33 H 4.116628 4.454891 3.600504 5.440115 5.705875 34 H 2.947705 4.203567 4.620016 4.235614 5.206028 35 H 4.577514 3.790575 4.033220 5.596518 4.954521 36 H 3.410552 2.925405 5.315525 4.185834 3.783055 37 H 4.577635 4.560714 4.306403 5.530248 5.511778 38 H 3.955557 2.861756 4.878234 5.004393 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337455 4.694714 7.037938 4.003431 5.209348 43 H 7.533539 8.247660 2.209210 8.877617 9.507126 44 H 5.391187 4.668301 8.064586 5.860725 5.183905 45 H 9.207917 9.454696 2.733980 10.574556 10.798415 46 H 7.297950 6.518283 2.654316 8.542110 7.872346 47 H 11.200140 11.071677 4.642962 12.561960 12.449131 48 H 9.711878 8.716102 4.613208 10.926827 10.034015 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855591 2.533940 9.729638 0.000000 25 C 2.084465 7.646391 5.213782 8.082035 0.000000 26 C 8.894183 3.025430 11.029767 1.398348 9.194410 27 C 8.061382 3.762845 9.671662 1.398261 7.945419 28 C 9.963839 4.404579 12.121823 2.416877 10.058865 29 C 9.225643 4.943090 10.895430 2.416971 8.927140 30 C 10.118848 5.206624 12.066176 2.792830 9.941481 31 C 11.367698 6.610791 13.329298 4.220242 11.045835 32 H 4.770652 4.224789 4.818000 5.677294 5.910543 33 H 3.242814 3.771052 6.090846 4.616660 3.878310 34 H 2.644687 4.384658 5.191430 5.897561 4.125514 35 H 6.310058 4.835079 5.723779 4.810857 6.487525 36 H 5.977608 5.788437 4.313064 6.336921 6.423140 37 H 6.866265 4.695713 5.916851 5.335814 7.509461 38 H 3.744256 5.583448 5.056319 5.568240 3.225020 39 H 4.677001 7.180476 3.364923 7.309982 4.235170 40 H 4.579958 8.490246 2.155678 9.945895 5.813365 41 H 5.646057 9.351300 2.135780 9.736810 5.299493 42 H 1.077184 6.804314 4.890059 8.198358 3.140979 43 H 7.494796 1.076210 9.760312 2.939980 8.429546 44 H 3.124942 8.495839 5.741659 8.693370 1.076915 45 H 9.011425 2.729673 11.279772 2.155525 9.531948 46 H 7.459986 4.019058 8.763193 2.137852 7.239143 47 H 10.810586 5.065860 13.112109 3.397103 10.963977 48 H 9.577693 5.880654 11.040701 3.397269 9.060552 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111395 8.060216 7.485264 8.364349 33 H 5.683068 4.930890 6.780156 6.161349 6.991138 34 H 6.904074 6.389558 8.132995 7.699926 8.489169 35 H 6.154080 4.566827 7.078241 5.745375 6.907975 36 H 7.641037 6.261792 8.679118 7.487917 8.616824 37 H 6.509853 5.479097 7.585262 6.717458 7.680334 38 H 6.877180 5.237952 7.731416 6.311444 7.489413 39 H 8.691692 6.901297 9.567389 7.968613 9.250526 40 H 11.114512 10.187398 12.340980 11.509911 12.527428 41 H 11.112878 9.373164 12.032937 10.440341 11.731630 42 H 9.171241 8.561867 10.321341 9.782401 10.604379 43 H 2.918818 4.306083 4.251697 5.305731 5.288019 44 H 9.808525 8.415220 10.570422 9.286834 10.335033 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306453 3.327109 0.000000 34 H 9.856719 2.570081 1.773805 0.000000 35 H 8.143548 3.051623 4.220273 4.676701 0.000000 36 H 9.884976 2.508026 4.710713 4.521308 1.771463 37 H 8.978633 2.481899 4.887176 4.824643 1.768657 38 H 8.657727 4.021543 2.529932 3.476781 3.440754 39 H 10.394510 4.259552 4.486744 4.652161 3.443397 40 H 13.879131 4.514131 6.118356 4.702426 6.482699 41 H 12.867571 5.747770 6.554956 6.208620 5.499037 42 H 11.900146 4.686922 3.637228 2.543453 6.701523 43 H 6.622183 5.159573 4.588947 5.145645 5.893030 44 H 11.350392 6.844942 4.764526 5.173377 7.097587 45 H 4.571778 6.839152 5.867948 6.892898 6.635799 46 H 4.588670 5.532921 4.465517 5.913647 3.687735 47 H 2.665194 8.940582 7.656423 8.957676 8.102591 48 H 2.666931 8.006105 6.664093 8.250550 5.947597 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028826 4.587629 2.402013 0.000000 40 H 5.014945 6.205161 5.974235 4.938198 0.000000 41 H 4.424302 6.190697 4.727870 2.497203 4.284116 42 H 6.213494 6.991142 4.555044 5.339311 4.215651 43 H 6.831304 5.669617 6.558434 8.232406 9.326660 44 H 7.099124 8.263964 3.743661 4.595564 6.582407 45 H 7.974361 6.750608 7.385374 9.197507 11.157809 46 H 5.407357 4.835788 4.356495 5.888432 9.426315 47 H 9.672794 8.510454 8.749147 10.620534 13.244717 48 H 7.710240 7.102907 6.418361 7.943974 11.844307 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389993 7.450779 0.000000 44 H 5.499776 4.153195 9.282422 0.000000 45 H 11.556341 9.167791 2.261189 10.223986 0.000000 46 H 8.355404 8.021605 4.768576 7.681555 4.279781 47 H 13.081435 11.122962 4.704103 11.483384 2.451529 48 H 10.377547 10.221899 6.322819 9.309003 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891833 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682259692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3283930384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2808 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3111 605. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000380 -0.000003547 -0.000002106 2 9 0.000000219 -0.000003796 -0.000001349 3 9 0.000000422 -0.000000416 -0.000001645 4 8 -0.000000047 0.000001481 0.000000504 5 7 -0.000000791 -0.000001906 0.000002761 6 7 0.000000237 0.000000158 -0.000001265 7 7 -0.000001087 -0.000000212 0.000003872 8 7 -0.000001464 -0.000002531 0.000004769 9 7 -0.000000212 0.000005645 0.000001891 10 6 0.000000051 -0.000000400 -0.000000208 11 6 0.000000543 -0.000000723 -0.000002129 12 6 -0.000000422 -0.000002013 0.000001236 13 6 0.000000175 -0.000000365 -0.000000677 14 6 0.000000948 0.000001091 -0.000003431 15 6 0.000000406 -0.000001010 -0.000001798 16 6 0.000000209 -0.000002082 -0.000001163 17 6 0.000000133 0.000001309 -0.000000438 18 6 0.000000245 -0.000000605 -0.000001081 19 6 0.000000235 -0.000002161 -0.000001575 20 6 0.000000281 0.000001332 -0.000000717 21 6 -0.000001040 -0.000003215 0.000003530 22 6 0.000000211 -0.000002479 -0.000001293 23 6 0.000000333 -0.000000396 -0.000001361 24 6 0.000000179 0.000000750 -0.000000435 25 6 -0.000001165 -0.000000721 0.000005150 26 6 0.000000155 0.000000111 -0.000000297 27 6 0.000000124 0.000002701 0.000000057 28 6 0.000000011 0.000001401 0.000000085 29 6 0.000000176 0.000003960 0.000000803 30 6 0.000000017 0.000003314 0.000000755 31 6 -0.000000404 0.000004519 0.000001513 32 1 0.000000609 -0.000002030 -0.000002787 33 1 -0.000000511 -0.000001714 0.000001705 34 1 -0.000000326 -0.000003452 0.000000606 35 1 0.000000813 0.000002341 -0.000002786 36 1 0.000001012 0.000001358 -0.000003693 37 1 0.000001267 0.000000767 -0.000004820 38 1 -0.000000416 0.000001515 0.000001847 39 1 0.000000100 0.000002650 0.000000049 40 1 0.000000343 -0.000003507 -0.000001968 41 1 0.000000281 0.000002665 -0.000000581 42 1 -0.000000942 -0.000004691 0.000002778 43 1 0.000000197 -0.000003482 -0.000001304 44 1 -0.000001575 0.000000339 0.000006186 45 1 0.000000106 -0.000001407 -0.000000707 46 1 0.000000119 0.000003180 0.000000045 47 1 -0.000000087 0.000000831 0.000000339 48 1 -0.000000051 0.000005445 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001973 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 0.000000036 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= -6.59D-11 DEPred=-3.56D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.83941073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.641208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591576 2.605003 2 9 0 -3.552952 -0.920498 1.743580 3 9 0 -6.929912 -0.948437 -1.487267 4 8 0 -0.781896 0.294445 -1.226467 5 7 0 -2.161084 1.985832 0.795464 6 7 0 1.557132 -1.052888 0.243437 7 7 0 -1.950213 2.721903 -0.316234 8 7 0 -3.767459 3.465797 0.787371 9 7 0 8.635639 0.817320 -1.739876 10 6 0 -1.499678 -0.194207 -0.122497 11 6 0 -0.867833 -1.558406 0.270549 12 6 0 -1.360744 0.809226 1.041923 13 6 0 -2.968094 -0.399473 -0.485020 14 6 0 -0.773098 -2.485060 -0.938221 15 6 0 0.485785 -1.379672 0.890909 16 6 0 -3.928626 -0.755519 0.453820 17 6 0 -3.409834 -0.237360 -1.795167 18 6 0 2.648449 -0.944533 1.073020 19 6 0 -5.262023 -0.945853 0.152854 20 6 0 -4.739049 -0.419165 -2.150589 21 6 0 -3.254336 2.433090 1.428354 22 6 0 2.387837 -1.199214 2.391994 23 6 0 -5.642908 -0.770324 -1.165524 24 6 0 3.942560 -0.573191 0.491524 25 6 0 -2.938457 3.596722 -0.271991 26 6 0 5.117089 -0.565940 1.250341 27 6 0 4.007957 -0.215570 -0.858648 28 6 0 6.324079 -0.208016 0.682068 29 6 0 5.210762 0.143162 -1.437271 30 6 0 6.377886 0.149714 -0.668862 31 6 0 7.623620 0.518257 -1.260325 32 1 0 -1.528111 -1.995590 1.020873 33 1 0 -0.314415 1.100786 1.115811 34 1 0 -1.681977 0.381164 1.986616 35 1 0 -0.089564 -2.061765 -1.669593 36 1 0 -1.750872 -2.614174 -1.399441 37 1 0 -0.400383 -3.461538 -0.634135 38 1 0 -1.004134 1.236156 -1.314523 39 1 0 -2.679866 0.031809 -2.543807 40 1 0 -5.973355 -1.216816 0.917358 41 1 0 -5.075821 -0.292591 -3.168457 42 1 0 -3.625357 1.984667 2.334768 43 1 0 3.061757 -1.176663 3.230774 44 1 0 -3.056527 4.353989 -1.028530 45 1 0 5.093221 -0.849593 2.293154 46 1 0 3.098831 -0.222963 -1.441317 47 1 0 7.227954 -0.206344 1.273775 48 1 0 5.254387 0.419716 -2.480794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712906 4.673652 0.000000 4 O 4.531988 4.239813 6.277808 0.000000 5 N 4.945799 3.359014 6.046695 2.975089 0.000000 6 N 2.557870 5.327374 8.662342 3.073593 4.833600 7 N 5.861001 4.480925 6.296040 2.843596 1.349866 8 N 7.011065 4.494433 5.887321 4.798604 2.184217 9 N 9.332588 12.795164 15.667422 9.446002 11.151799 10 C 3.792982 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128356 6.341198 2.383591 3.809155 12 C 3.549673 2.879243 6.364104 2.397011 1.444192 13 C 4.968296 2.362242 4.123332 2.410545 2.824993 14 C 3.953202 4.167433 6.369381 2.794425 4.992098 15 C 1.745063 4.153226 7.799631 2.982108 4.282715 16 C 5.203666 1.353452 3.579491 3.718561 3.279623 17 C 6.194914 3.606923 3.604356 2.740856 3.635014 18 C 2.534962 6.237595 9.914640 4.311609 5.638766 19 C 6.511302 2.334947 2.339200 4.848959 4.315501 20 C 7.345607 4.101551 2.349470 4.125809 4.594468 21 C 5.787840 3.381581 5.783203 4.211275 1.340071 22 C 1.711849 5.982566 10.096139 5.037012 5.778072 23 C 7.454663 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607296 11.057444 5.101448 6.625364 25 C 6.977931 4.984517 6.169853 4.057932 2.082963 26 C 4.699757 8.691295 12.360059 6.455453 7.725948 27 C 4.959939 8.027194 10.980402 4.830952 6.755688 28 C 6.070184 9.959426 13.450744 7.374948 8.764920 29 C 6.275322 9.383596 12.189752 5.998273 7.919890 30 C 6.752024 10.275542 13.378087 7.182921 8.856049 31 C 8.175699 11.662299 14.629012 8.408563 10.105468 32 H 2.792027 2.403770 6.047045 3.294182 4.037721 33 H 3.250887 3.868825 7.398658 2.520911 2.072707 34 H 3.180724 2.292146 6.432459 3.337900 2.055078 35 H 4.378759 4.994727 6.932756 2.495478 5.172112 36 H 4.823068 3.999327 5.441034 3.070652 5.113310 37 H 3.908758 4.695648 7.048281 3.821495 5.900650 38 H 5.136549 4.527651 6.318001 0.971577 2.520435 39 H 6.388154 4.477819 4.487767 2.325221 3.903597 40 H 6.927750 2.574645 2.601779 5.816454 4.980484 41 H 8.293885 5.180879 2.587313 4.749076 5.422137 42 H 5.645996 2.965590 5.842186 4.860506 2.124513 43 H 2.444681 6.784669 11.051943 6.066699 6.573445 44 H 7.932826 5.979234 6.582498 4.657576 3.120407 45 H 4.431688 8.663911 12.603852 6.943599 7.931435 46 H 4.881844 7.407856 10.055054 3.920958 6.127697 47 H 6.771003 10.814742 14.443657 8.405932 9.653417 48 H 7.094603 9.859550 12.301061 6.166502 8.256864 6 7 8 9 10 6 N 0.000000 7 N 5.183025 0.000000 8 N 7.004688 2.252489 0.000000 9 N 7.585280 10.849630 12.932064 0.000000 10 C 3.196143 2.957062 4.400718 10.313281 0.000000 11 C 2.477244 4.453864 5.823878 10.000094 1.553948 12 C 3.552330 2.418760 3.593668 10.376230 1.543390 13 C 4.629824 3.287485 4.147080 11.734644 1.526369 14 C 2.979497 5.374470 6.881610 10.003635 2.537977 15 C 1.293751 4.920792 6.448207 8.841263 2.524754 16 C 5.497838 4.074256 4.237539 12.850949 2.558710 17 C 5.430630 3.615933 4.528882 12.091685 2.539367 18 C 1.375108 6.043217 7.790795 6.845653 4.381690 19 C 6.820596 4.963926 4.700956 14.136344 3.846561 20 C 6.765711 4.583533 4.966742 13.438001 3.828483 21 C 6.058572 2.197211 1.319333 12.410476 3.519468 22 C 2.308199 6.444248 7.888271 7.757176 4.737666 23 C 7.342043 5.152955 5.027507 14.378019 4.311168 24 C 2.445797 6.799624 8.708923 5.379374 5.489864 25 C 6.488055 1.320565 1.351530 11.993309 4.057533 26 C 3.731525 7.950524 9.767520 4.820269 6.767901 27 C 2.814647 6.665039 8.758935 4.822745 5.556655 28 C 4.861069 8.834304 10.739978 3.501491 7.865030 29 C 4.195751 7.693256 9.828398 3.503690 6.846347 30 C 5.051556 8.723402 10.772421 2.586546 7.903975 31 C 6.444538 9.869429 11.943104 1.159134 9.221541 32 H 3.318406 4.921459 5.907280 10.901194 2.133795 33 H 2.983628 2.711937 4.198174 9.398871 2.148317 34 H 3.948039 3.294560 3.911826 10.978624 2.193774 35 H 2.718294 5.308208 7.079373 9.188213 2.805299 36 H 4.009931 5.448559 6.768665 10.943978 2.747713 37 H 3.225460 6.382631 7.832360 10.058876 3.485065 38 H 3.771875 2.024621 4.126163 9.658239 1.926766 39 H 5.186275 3.568064 4.906310 11.371191 2.703085 40 H 7.562358 5.763760 5.177812 14.987372 4.705402 41 H 7.497675 5.195361 5.611226 13.830289 4.698548 42 H 6.360707 3.221403 2.146713 12.972951 3.912052 43 H 3.347149 7.273233 8.611669 7.729909 5.745985 44 H 7.220669 2.096426 2.142850 12.236045 4.891908 45 H 4.092261 8.317118 9.970037 5.620735 7.052037 46 H 2.429816 5.952385 8.106783 5.641594 4.783973 47 H 5.825501 9.764297 11.602600 3.480166 8.838625 48 H 4.822831 7.867125 10.067434 3.484238 7.180242 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525090 0.000000 14 C 1.526036 3.888266 3.061547 0.000000 15 C 1.499691 2.867708 3.844899 2.480400 0.000000 16 C 3.169648 3.064034 1.389536 3.858295 4.479691 17 C 3.531872 3.652833 1.392085 3.569158 4.867826 18 C 3.658556 4.376101 5.854069 4.257381 2.213509 19 C 4.438241 4.369293 2.442852 4.869297 5.811215 20 C 4.705964 4.807704 2.431211 4.633198 6.121452 21 C 4.792489 2.524273 3.430212 5.995450 5.367914 22 C 3.902427 4.461881 6.132112 4.768149 2.429738 23 C 5.048240 5.069984 2.784825 5.167885 6.493158 24 C 4.915217 5.508089 6.981472 5.285531 3.572004 25 C 5.581862 3.462035 4.001979 6.490047 6.151607 26 C 6.145265 6.625469 8.270996 6.570170 4.715966 27 C 5.181855 5.786651 6.988469 5.292958 4.101436 28 C 7.329154 7.760205 9.367135 7.627594 5.958361 29 C 6.539213 7.055122 8.251964 6.554631 5.483143 30 C 7.503373 7.952870 9.363906 7.625691 6.284008 31 C 8.874733 9.279213 10.659630 8.923482 7.692765 32 H 1.090909 2.809884 2.624663 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157852 2.616022 34 H 2.714710 1.085759 2.893524 4.194756 3.000052 35 H 2.150169 4.148591 3.528790 1.086877 2.711540 36 H 2.164087 4.222810 2.687508 1.088777 3.431083 37 H 2.158443 4.687312 3.998952 1.088529 2.728593 38 H 3.215682 2.421214 2.687098 3.747323 3.731801 39 H 3.705787 3.898964 2.123131 3.542358 4.879641 40 H 5.157654 5.039498 3.415598 5.665181 6.461246 41 H 5.579984 5.722159 3.413909 5.319239 6.970772 42 H 4.941488 2.860346 3.750643 6.231075 5.504997 43 H 4.934606 5.319148 7.125325 5.813651 3.485945 44 H 6.436956 4.441599 4.785251 7.210741 7.007645 45 H 6.334628 6.780186 8.538481 6.894218 4.845177 46 H 4.521981 5.207658 6.144366 4.512430 3.688531 47 H 8.268996 8.651640 10.348432 8.608270 6.854205 48 H 6.997460 7.504747 8.500787 6.866428 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608861 6.740132 0.000000 19 C 1.380129 2.779812 7.963810 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401707 4.188863 6.810101 4.132187 4.811296 22 C 6.622016 7.215988 1.368383 7.974855 8.487405 23 C 2.358232 2.380572 8.589996 1.383476 1.382255 24 C 7.873387 7.707103 1.466546 9.218347 9.076057 25 C 4.522083 4.152403 7.324314 5.120004 4.785249 26 C 9.082695 9.060437 2.503790 10.443888 10.427432 27 C 8.062472 7.476708 2.472042 9.353554 8.844245 28 C 10.269849 10.044233 3.769026 11.621628 11.421966 29 C 9.376154 8.636409 3.748346 10.648647 9.991184 30 C 10.406923 9.859911 4.259135 11.720195 11.229665 31 C 11.747986 11.072223 5.686527 13.045324 12.430080 32 H 2.760760 3.816063 4.307098 3.974608 4.780524 33 H 4.116628 4.454890 3.600517 5.440115 5.705875 34 H 2.947701 4.203564 4.620035 4.235610 5.206024 35 H 4.577505 3.790569 4.033218 5.596508 4.954513 36 H 3.410541 2.925406 5.315523 4.185822 3.783053 37 H 4.577629 4.560715 4.306398 5.530242 5.511778 38 H 3.955560 2.861758 4.878230 5.004396 4.169974 39 H 3.341415 1.079707 6.513495 3.859448 2.144349 40 H 2.146760 3.858596 8.627506 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079580 42 H 3.337447 4.694701 7.037958 4.003420 5.209333 43 H 7.533544 8.247658 2.209211 8.877623 9.507126 44 H 5.391195 4.668302 8.064589 5.860734 5.183907 45 H 9.207916 9.454689 2.733981 10.574556 10.798410 46 H 7.297965 6.518292 2.654317 8.542121 7.872351 47 H 11.200142 11.071671 4.642962 12.561961 12.449125 48 H 9.711893 8.716109 4.613208 10.926837 10.034018 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763964 8.793905 0.000000 24 C 7.855615 2.533940 9.729639 0.000000 25 C 2.084465 7.646386 5.213785 8.082049 0.000000 26 C 8.894191 3.025430 11.029766 1.398348 9.194404 27 C 8.061431 3.762847 9.671666 1.398261 7.945464 28 C 9.963855 4.404579 12.121822 2.416877 10.058868 29 C 9.225696 4.943091 10.895433 2.416971 8.927190 30 C 10.118885 5.206624 12.066178 2.792830 9.941510 31 C 11.367739 6.610791 13.329299 4.220241 11.045868 32 H 4.770650 4.224789 4.818004 5.677294 5.910544 33 H 3.242816 3.771049 6.090845 4.616683 3.878309 34 H 2.644687 4.384668 5.191425 5.897585 4.125513 35 H 6.310054 4.835081 5.723769 4.810853 6.487523 36 H 5.977601 5.788438 4.313056 6.336918 6.423141 37 H 6.866262 4.695715 5.916848 5.335804 7.509461 38 H 3.744254 5.583436 5.056322 5.568242 3.225020 39 H 4.676990 7.180471 3.364923 7.309978 4.235165 40 H 4.579956 8.490253 2.155678 9.945901 5.813373 41 H 5.646045 9.351298 2.135780 9.736806 5.299490 42 H 1.077184 6.804328 4.890045 8.198387 3.140979 43 H 7.494802 1.076210 9.760315 2.939981 8.429539 44 H 3.124942 8.495831 5.741666 8.693381 1.076915 45 H 9.011415 2.729671 11.279770 2.155526 9.531922 46 H 7.460050 4.019061 8.763200 2.137852 7.239210 47 H 10.810592 5.065860 13.112107 3.397103 10.963968 48 H 9.577760 5.880656 11.040706 3.397268 9.060622 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419586 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801121 6.111393 8.060217 7.485262 8.364349 33 H 5.683073 4.930941 6.780169 6.161400 6.991172 34 H 6.904087 6.389599 8.133014 7.699968 8.489201 35 H 6.154084 4.566810 7.078242 5.745358 6.907968 36 H 7.641041 6.261778 8.679119 7.487902 8.616816 37 H 6.509857 5.479067 7.585261 6.717428 7.680317 38 H 6.877169 5.237975 7.731410 6.311469 7.489423 39 H 8.691684 6.901299 9.567382 7.968615 9.250524 40 H 11.114516 10.187407 12.340985 11.509921 12.527436 41 H 11.112872 9.373162 12.032930 10.440339 11.731625 42 H 9.171257 8.561917 10.321364 9.782455 10.604420 43 H 2.918817 4.306085 4.251697 5.305734 5.288020 44 H 9.808514 8.415263 10.570421 9.286883 10.335058 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861572 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761018 0.000000 33 H 8.306489 3.327104 0.000000 34 H 9.856752 2.570077 1.773806 0.000000 35 H 8.143539 3.051623 4.220280 4.676703 0.000000 36 H 9.884967 2.508025 4.710715 4.521304 1.771462 37 H 8.978614 2.481900 4.887178 4.824644 1.768657 38 H 8.657739 4.021543 2.529933 3.476781 3.440755 39 H 10.394507 4.259558 4.486744 4.652158 3.443395 40 H 13.879139 4.514132 6.118355 4.702422 6.482688 41 H 12.867565 5.747777 6.554955 6.208615 5.499030 42 H 11.900190 4.686919 3.637230 2.543453 6.701519 43 H 6.622184 5.159573 4.588941 5.145655 5.893033 44 H 11.350423 6.844944 4.764525 5.173377 7.097586 45 H 4.571777 6.839156 5.867934 6.892898 6.635811 46 H 4.588669 5.532917 4.465586 5.913698 3.687705 47 H 2.665194 8.940584 7.656426 8.957688 8.102597 48 H 2.666931 8.006102 6.664157 8.250600 5.947572 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922993 4.784953 0.000000 39 H 3.028833 4.587632 2.402013 0.000000 40 H 5.014931 6.205153 5.974238 4.938198 0.000000 41 H 4.424303 6.190698 4.727872 2.497203 4.284116 42 H 6.213482 6.991137 4.555042 5.339298 4.215642 43 H 6.831305 5.669620 6.558421 8.232401 9.326668 44 H 7.099128 8.263965 3.743660 4.595561 6.582419 45 H 7.974372 6.750626 7.385352 9.197497 11.157812 46 H 5.407334 4.835743 4.356538 5.888440 9.426327 47 H 9.672799 8.510460 8.749135 10.620524 13.244721 48 H 7.710218 7.102866 6.418399 7.943980 11.844318 41 42 43 44 45 41 H 0.000000 42 H 6.129864 0.000000 43 H 10.389991 7.450794 0.000000 44 H 5.499777 4.153195 9.282412 0.000000 45 H 11.556334 9.167790 2.261184 10.223954 0.000000 46 H 8.355405 8.021667 4.768580 7.681621 4.279782 47 H 13.081427 11.122976 4.704101 11.483370 2.451528 48 H 10.377546 10.221965 6.322822 9.309075 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477897 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891835 0.0624332 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3676588457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3278259165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2202 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3335 2925. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000300 -0.000003273 -0.000002097 2 9 0.000000153 -0.000003815 -0.000001322 3 9 0.000000430 -0.000000415 -0.000001628 4 8 -0.000000107 0.000001561 0.000000559 5 7 -0.000000672 -0.000001935 0.000002752 6 7 0.000000480 0.000000295 -0.000001203 7 7 -0.000001005 -0.000000303 0.000003860 8 7 -0.000001310 -0.000002446 0.000004896 9 7 -0.000000155 0.000005681 0.000001816 10 6 -0.000000005 -0.000000356 -0.000000170 11 6 0.000000548 -0.000000689 -0.000002160 12 6 -0.000000363 -0.000002032 0.000001218 13 6 0.000000205 -0.000000343 -0.000000648 14 6 0.000000913 0.000001015 -0.000003476 15 6 0.000000373 -0.000001281 -0.000001659 16 6 0.000000184 -0.000002105 -0.000001201 17 6 0.000000101 0.000001290 -0.000000437 18 6 0.000000268 -0.000000477 -0.000000984 19 6 0.000000303 -0.000002149 -0.000001476 20 6 0.000000246 0.000001327 -0.000000718 21 6 -0.000001154 -0.000003179 0.000003479 22 6 0.000000350 -0.000002643 -0.000001596 23 6 0.000000320 -0.000000374 -0.000001499 24 6 0.000000103 0.000000734 -0.000000332 25 6 -0.000001387 -0.000000768 0.000005103 26 6 -0.000000099 0.000000031 -0.000000362 27 6 0.000000022 0.000002674 0.000000262 28 6 -0.000000052 0.000001232 0.000000622 29 6 -0.000000315 0.000003963 0.000000534 30 6 -0.000000089 0.000003283 0.000000765 31 6 0.000000149 0.000004678 0.000001350 32 1 0.000000604 -0.000002027 -0.000002798 33 1 -0.000000554 -0.000001687 0.000001686 34 1 -0.000000271 -0.000003468 0.000000593 35 1 0.000000839 0.000002359 -0.000002805 36 1 0.000001011 0.000001347 -0.000003694 37 1 0.000001282 0.000000753 -0.000004814 38 1 -0.000000413 0.000001461 0.000001866 39 1 0.000000126 0.000002644 0.000000027 40 1 0.000000322 -0.000003501 -0.000001962 41 1 0.000000293 0.000002655 -0.000000563 42 1 -0.000000907 -0.000004678 0.000002757 43 1 0.000000157 -0.000003511 -0.000001352 44 1 -0.000001565 0.000000342 0.000006170 45 1 0.000000140 -0.000001424 -0.000000782 46 1 0.000000175 0.000003220 0.000000041 47 1 0.000000021 0.000000824 0.000000333 48 1 0.000000002 0.000005511 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001975 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 0.000000065 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 DE= -2.36D-11 DEPred=-6.64D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.67548779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 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0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00001 -0.00001 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.008285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591607 2.605001 2 9 0 -3.552942 -0.920456 1.743596 3 9 0 -6.929926 -0.948423 -1.487227 4 8 0 -0.781899 0.294410 -1.226494 5 7 0 -2.161052 1.985834 0.795429 6 7 0 1.557124 -1.052898 0.243440 7 7 0 -1.950198 2.721881 -0.316287 8 7 0 -3.767413 3.465814 0.787342 9 7 0 8.635615 0.817401 -1.739846 10 6 0 -1.499675 -0.194222 -0.122511 11 6 0 -0.867839 -1.558422 0.270548 12 6 0 -1.360718 0.809225 1.041894 13 6 0 -2.968095 -0.399479 -0.485019 14 6 0 -0.773108 -2.485088 -0.938213 15 6 0 0.485779 -1.379691 0.890909 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409843 -0.237388 -1.795166 18 6 0 2.648441 -0.944550 1.073024 19 6 0 -5.262026 -0.945823 0.152882 20 6 0 -4.739062 -0.419187 -2.150575 21 6 0 -3.254286 2.433115 1.428335 22 6 0 2.387832 -1.199245 2.391995 23 6 0 -5.642918 -0.770317 -1.165497 24 6 0 3.942550 -0.573193 0.491532 25 6 0 -2.938433 3.596711 -0.272040 26 6 0 5.117091 -0.566014 1.250332 27 6 0 4.007931 -0.215482 -0.858616 28 6 0 6.324077 -0.208070 0.682065 29 6 0 5.210733 0.143272 -1.437234 30 6 0 6.377869 0.149754 -0.668841 31 6 0 7.623600 0.518320 -1.260298 32 1 0 -1.528122 -1.995595 1.020874 33 1 0 -0.314385 1.100779 1.115762 34 1 0 -1.681940 0.381179 1.986598 35 1 0 -0.089568 -2.061805 -1.669587 36 1 0 -1.750881 -2.614198 -1.399436 37 1 0 -0.400401 -3.461566 -0.634117 38 1 0 -1.004135 1.236120 -1.314563 39 1 0 -2.679877 0.031758 -2.543817 40 1 0 -5.973355 -1.216764 0.917396 41 1 0 -5.075839 -0.292630 -3.168444 42 1 0 -3.625292 1.984712 2.334765 43 1 0 3.061751 -1.176696 3.230776 44 1 0 -3.056512 4.353964 -1.028592 45 1 0 5.093234 -0.849745 2.293124 46 1 0 3.098796 -0.222821 -1.441271 47 1 0 7.227962 -0.206454 1.273757 48 1 0 5.254347 0.419897 -2.480738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532006 4.239813 6.277807 0.000000 5 N 4.945812 3.359002 6.046697 2.975089 0.000000 6 N 2.557870 5.327363 8.662341 3.073593 4.833573 7 N 5.861024 4.480906 6.296024 2.843592 1.349866 8 N 7.011073 4.494417 5.887330 4.798608 2.184216 9 N 9.332587 12.795134 15.667419 9.445984 11.151721 10 C 3.792991 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341197 2.383592 3.809154 12 C 3.549686 2.879241 6.364107 2.397009 1.444192 13 C 4.968297 2.362242 4.123332 2.410544 2.824993 14 C 3.953194 4.167452 6.369393 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282708 16 C 5.203661 1.353452 3.579491 3.718561 3.279618 17 C 6.194915 3.606923 3.604356 2.740855 3.635021 18 C 2.534962 6.237580 9.914637 4.311616 5.638744 19 C 6.511294 2.334947 2.339200 4.848958 4.315497 20 C 7.345604 4.101551 2.349470 4.125807 4.594475 21 C 5.787843 3.381571 5.783220 4.211280 1.340071 22 C 1.711849 5.982553 10.096132 5.037029 5.778071 23 C 7.454656 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607276 11.057442 5.101447 6.625325 25 C 6.977949 4.984496 6.169841 4.057932 2.082963 26 C 4.699757 8.691284 12.360060 6.455469 7.725946 27 C 4.959937 8.027161 10.980395 4.830921 6.755592 28 C 6.070183 9.959411 13.450746 7.374956 8.764901 29 C 6.275320 9.383560 12.189746 5.998241 7.919788 30 C 6.752023 10.275515 13.378085 7.182909 8.855985 31 C 8.175698 11.662270 14.629011 8.408548 10.105396 32 H 2.792025 2.403778 6.047035 3.294182 4.037723 33 H 3.250916 3.868826 7.398659 2.520905 2.072707 34 H 3.180722 2.292150 6.432470 3.337899 2.055079 35 H 4.378753 4.994743 6.932775 2.495476 5.172111 36 H 4.823063 3.999355 5.441050 3.070641 5.113313 37 H 3.908745 4.695666 7.048289 3.821493 5.900650 38 H 5.136574 4.527645 6.317993 0.971577 2.520435 39 H 6.388158 4.477819 4.487767 2.325219 3.903607 40 H 6.927739 2.574646 2.601778 5.816453 4.980478 41 H 8.293882 5.180879 2.587313 4.749075 5.422146 42 H 5.645989 2.965589 5.842219 4.860512 2.124513 43 H 2.444681 6.784654 11.051935 6.066717 6.573446 44 H 7.932848 5.979211 6.582476 4.657575 3.120406 45 H 4.431689 8.663910 12.603855 6.943629 7.931473 46 H 4.881840 7.407813 10.055042 3.920899 6.127560 47 H 6.771004 10.814733 14.443661 8.405950 9.653420 48 H 7.094601 9.859508 12.301052 6.166453 8.256729 6 7 8 9 10 6 N 0.000000 7 N 5.183007 0.000000 8 N 7.004662 2.252489 0.000000 9 N 7.585280 10.849563 12.931972 0.000000 10 C 3.196133 2.957056 4.400720 10.313256 0.000000 11 C 2.477244 4.453860 5.823879 10.000093 1.553948 12 C 3.552300 2.418759 3.593668 10.376166 1.543390 13 C 4.629819 3.287472 4.147084 11.734628 1.526369 14 C 2.979505 5.374463 6.881616 10.003655 2.537978 15 C 1.293751 4.920793 6.448201 8.841262 2.524754 16 C 5.497831 4.074238 4.237533 12.850928 2.558710 17 C 5.430629 3.615926 4.528898 12.091679 2.539366 18 C 1.375108 6.043210 7.790771 6.845653 4.381685 19 C 6.820592 4.963907 4.700952 14.136329 3.846561 20 C 6.765712 4.583523 4.966759 13.438000 3.828483 21 C 6.058542 2.197211 1.319333 12.410385 3.519472 22 C 2.308199 6.444263 7.888265 7.757175 4.737670 23 C 7.342041 5.152939 5.027515 14.378013 4.311168 24 C 2.445797 6.799600 8.708881 5.379374 5.489852 25 C 6.488036 1.320565 1.351530 11.993232 4.057531 26 C 3.731521 7.950543 9.767518 4.820271 6.767903 27 C 2.814649 6.664947 8.758830 4.822745 5.556620 28 C 4.861066 8.834305 10.739957 3.501493 7.865026 29 C 4.195753 7.693158 9.828283 3.503690 6.846311 30 C 5.051555 8.723350 10.772348 2.586546 7.903954 31 C 6.444539 9.869369 11.943020 1.159134 9.221519 32 H 3.318407 4.921456 5.907280 10.901196 2.133795 33 H 2.983592 2.711940 4.198173 9.398793 2.148315 34 H 3.948002 3.294560 3.911826 10.978553 2.193775 35 H 2.718301 5.308203 7.079380 9.188231 2.805301 36 H 4.009937 5.448548 6.768675 10.943996 2.747713 37 H 3.225476 6.382625 7.832364 10.058916 3.485065 38 H 3.771873 2.024617 4.126166 9.658208 1.926766 39 H 5.186276 3.568063 4.906332 11.371190 2.703085 40 H 7.562353 5.763739 5.177802 14.987354 4.705402 41 H 7.497677 5.195354 5.611250 13.830295 4.698547 42 H 6.360673 3.221403 2.146713 12.972853 3.912059 43 H 3.347148 7.273252 8.611664 7.729907 5.745989 44 H 7.220655 2.096426 2.142850 12.235971 4.891904 45 H 4.092254 8.317180 9.970080 5.620737 7.052052 46 H 2.429821 5.952243 8.106638 5.641594 4.783919 47 H 5.825498 9.764323 11.602604 3.480168 8.838629 48 H 4.822834 7.866985 10.067280 3.484237 7.180194 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867699 3.844898 2.480401 0.000000 16 C 3.169651 3.064035 1.389536 3.858311 4.479688 17 C 3.531868 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376077 5.854065 4.257385 2.213509 19 C 4.438243 4.369295 2.442852 4.869313 5.811212 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792491 2.524273 3.430221 5.995458 5.367905 22 C 3.902427 4.461877 6.132111 4.768146 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493156 24 C 4.915216 5.508051 6.981464 5.285541 3.572003 25 C 5.581860 3.462035 4.001971 6.490045 6.151606 26 C 6.145261 6.625461 8.270998 6.570161 4.715963 27 C 5.181857 5.786567 6.988446 5.292994 4.101437 28 C 7.329151 7.760183 9.367133 7.627591 5.958359 29 C 6.539214 7.055036 8.251941 6.554666 5.483143 30 C 7.503373 7.952814 9.363893 7.625708 6.284008 31 C 8.874733 9.279153 10.659616 8.923502 7.692765 32 H 1.090909 2.809890 2.624657 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714709 1.085759 2.893530 4.194757 3.000034 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687311 3.998957 1.088529 2.728594 38 H 3.215683 2.421214 2.687092 3.747318 3.731812 39 H 3.705780 3.898969 2.123131 3.542350 4.879642 40 H 5.157658 5.039499 3.415598 5.665201 6.461242 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941492 2.860346 3.750661 6.231088 5.504982 43 H 4.934606 5.319146 7.125324 5.813648 3.485945 44 H 6.436953 4.441599 4.785239 7.210737 7.007646 45 H 6.334621 6.780210 8.538492 6.894190 4.845172 46 H 4.521985 5.207542 6.144330 4.512489 3.688533 47 H 8.268993 8.651635 10.348436 8.608258 6.854203 48 H 6.997463 7.504639 8.500755 6.866479 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188884 6.810070 4.132193 4.811319 22 C 6.622008 7.215990 1.368383 7.974846 8.487405 23 C 2.358233 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707102 1.466545 9.218337 9.076058 25 C 4.522067 4.152404 7.324302 5.119986 4.785248 26 C 9.082691 9.060444 2.503789 10.443884 10.427438 27 C 8.062447 7.476696 2.472041 9.353536 8.844238 28 C 10.269842 10.044239 3.769025 11.621622 11.421973 29 C 9.376128 8.636397 3.748345 10.648628 9.991178 30 C 10.406906 9.859908 4.259135 11.720182 11.229665 31 C 11.747967 11.072219 5.686526 13.045311 12.430081 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116629 4.454890 3.600491 5.440116 5.705876 34 H 2.947709 4.203572 4.619998 4.235619 5.206034 35 H 4.577523 3.790579 4.033220 5.596528 4.954527 36 H 3.410565 2.925403 5.315526 4.185846 3.783056 37 H 4.577642 4.560712 4.306407 5.530256 5.511778 38 H 3.955553 2.861754 4.878238 5.004388 4.169968 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337463 4.694729 7.037918 4.003442 5.209366 43 H 7.533535 8.247661 2.209210 8.877612 9.507126 44 H 5.391174 4.668297 8.064584 5.860709 5.183897 45 H 9.207920 9.454703 2.733979 10.574557 10.798420 46 H 7.297931 6.518269 2.654316 8.542095 7.872336 47 H 11.200140 11.071682 4.642961 12.561959 12.449135 48 H 9.711860 8.716090 4.613208 10.926813 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779098 0.000000 23 C 4.763980 8.793900 0.000000 24 C 7.855567 2.533939 9.729635 0.000000 25 C 2.084465 7.646396 5.213774 8.082020 0.000000 26 C 8.894179 3.025431 11.029767 1.398347 9.194420 27 C 8.061328 3.762843 9.671655 1.398261 7.945367 28 C 9.963825 4.404579 12.121823 2.416876 10.058865 29 C 9.225585 4.943088 10.895423 2.416971 8.927084 30 C 10.118809 5.206622 12.066173 2.792830 9.941451 31 C 11.367655 6.610790 13.329294 4.220241 11.045799 32 H 4.770654 4.224789 4.817995 5.677295 5.910540 33 H 3.242813 3.771055 6.090846 4.616637 3.878311 34 H 2.644687 4.384647 5.191435 5.897536 4.125514 35 H 6.310061 4.835077 5.723788 4.810860 6.487524 36 H 5.977616 5.788436 4.313071 6.336925 6.423137 37 H 6.866268 4.695710 5.916855 5.335823 7.509459 38 H 3.744257 5.583459 5.056314 5.568239 3.225019 39 H 4.677013 7.180479 3.364922 7.309982 4.235175 40 H 4.579958 8.490241 2.155678 9.945889 5.813351 41 H 5.646071 9.351300 2.135780 9.736811 5.299494 42 H 1.077184 6.804301 4.890076 8.198330 3.140979 43 H 7.494788 1.076210 9.760309 2.939979 8.429551 44 H 3.124942 8.495847 5.741646 8.693360 1.076915 45 H 9.011444 2.729675 11.279775 2.155525 9.531983 46 H 7.459912 4.019055 8.763182 2.137852 7.239064 47 H 10.810585 5.065861 13.112111 3.397103 10.963992 48 H 9.577616 5.880652 11.040691 3.397268 9.060471 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683066 4.930835 6.780145 6.161294 6.991103 34 H 6.904063 6.389514 8.132978 7.699881 8.489137 35 H 6.154073 4.566846 7.078238 5.745393 6.907983 36 H 7.641032 6.261808 8.679116 7.487933 8.616831 37 H 6.509846 5.479130 7.585261 6.717491 7.680351 38 H 6.877193 5.237924 7.731423 6.311415 7.489402 39 H 8.691697 6.901290 9.567394 7.968607 9.250525 40 H 11.114509 10.187387 12.340976 11.509900 12.527420 41 H 11.112882 9.373161 12.032941 10.440339 11.731631 42 H 9.171230 8.561812 10.321320 9.782342 10.604337 43 H 2.918820 4.306079 4.251698 5.305728 5.288017 44 H 9.808540 8.415169 10.570428 9.286778 10.335006 45 H 1.080966 3.393175 2.126554 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306415 3.327115 0.000000 34 H 9.856684 2.570085 1.773805 0.000000 35 H 8.143557 3.051623 4.220266 4.676699 0.000000 36 H 9.884984 2.508026 4.710711 4.521313 1.771463 37 H 8.978652 2.481899 4.887174 4.824644 1.768657 38 H 8.657713 4.021543 2.529931 3.476781 3.440753 39 H 10.394508 4.259545 4.486744 4.652164 3.443397 40 H 13.879123 4.514131 6.118357 4.702431 6.482710 41 H 12.867572 5.747762 6.554956 6.208626 5.499041 42 H 11.900098 4.686926 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588951 5.145635 5.893028 44 H 11.350358 6.844938 4.764527 5.173377 7.097585 45 H 4.571779 6.839148 5.867970 6.892903 6.635782 46 H 4.588670 5.532924 4.465438 5.913590 3.687771 47 H 2.665194 8.940581 7.656424 8.957668 8.102583 48 H 2.666931 8.006109 6.664022 8.250495 5.947625 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028816 4.587622 2.402012 0.000000 40 H 5.014960 6.205171 5.974230 4.938198 0.000000 41 H 4.424298 6.190694 4.727867 2.497203 4.284115 42 H 6.213506 6.991147 4.555046 5.339326 4.215659 43 H 6.831303 5.669614 6.558446 8.232410 9.326654 44 H 7.099118 8.263961 3.743659 4.595565 6.582389 45 H 7.974346 6.750583 7.385401 9.197516 11.157809 46 H 5.407384 4.835840 4.356444 5.888419 9.426301 47 H 9.672787 8.510445 8.749163 10.620541 13.244715 48 H 7.710264 7.102953 6.418317 7.943963 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129901 0.000000 43 H 10.389993 7.450764 0.000000 44 H 5.499772 4.153195 9.282432 0.000000 45 H 11.556347 9.167801 2.261196 10.224027 0.000000 46 H 8.355397 8.021534 4.768571 7.681476 4.279781 47 H 13.081441 11.122952 4.704105 11.483406 2.451529 48 H 10.377542 10.221825 6.322814 9.308920 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3690259086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291929696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2245 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000469 -0.000003778 -0.000001995 2 9 0.000000268 -0.000003779 -0.000001390 3 9 0.000000384 -0.000000417 -0.000001679 4 8 0.000000025 0.000001288 0.000000478 5 7 -0.000000891 -0.000001939 0.000002901 6 7 0.000000290 0.000000152 -0.000001235 7 7 -0.000001155 -0.000000113 0.000003991 8 7 -0.000001419 -0.000002496 0.000004803 9 7 -0.000000264 0.000005632 0.000001992 10 6 0.000000109 -0.000000363 -0.000000303 11 6 0.000000484 -0.000000702 -0.000002113 12 6 -0.000000407 -0.000002013 0.000001233 13 6 0.000000115 -0.000000477 -0.000000587 14 6 0.000000949 0.000001126 -0.000003411 15 6 0.000000387 -0.000000811 -0.000001936 16 6 0.000000244 -0.000002053 -0.000001233 17 6 0.000000153 0.000001328 -0.000000439 18 6 0.000000311 -0.000000708 -0.000001068 19 6 0.000000191 -0.000002159 -0.000001636 20 6 0.000000298 0.000001333 -0.000000752 21 6 -0.000000986 -0.000003231 0.000003342 22 6 0.000000143 -0.000002300 -0.000001334 23 6 0.000000351 -0.000000416 -0.000001167 24 6 0.000000142 0.000000719 -0.000000450 25 6 -0.000001200 -0.000000725 0.000005095 26 6 0.000000066 0.000000131 -0.000000358 27 6 0.000000112 0.000002644 0.000000175 28 6 -0.000000035 0.000001351 0.000000215 29 6 0.000000054 0.000003971 0.000000734 30 6 -0.000000055 0.000003286 0.000000904 31 6 -0.000000153 0.000004588 0.000001225 32 1 0.000000619 -0.000002025 -0.000002770 33 1 -0.000000457 -0.000001755 0.000001747 34 1 -0.000000393 -0.000003423 0.000000609 35 1 0.000000814 0.000002347 -0.000002791 36 1 0.000000998 0.000001370 -0.000003696 37 1 0.000001261 0.000000749 -0.000004812 38 1 -0.000000417 0.000001571 0.000001837 39 1 0.000000110 0.000002651 0.000000040 40 1 0.000000376 -0.000003501 -0.000001972 41 1 0.000000261 0.000002670 -0.000000616 42 1 -0.000000940 -0.000004680 0.000002789 43 1 0.000000157 -0.000003480 -0.000001315 44 1 -0.000001586 0.000000348 0.000006197 45 1 0.000000143 -0.000001395 -0.000000700 46 1 0.000000138 0.000003190 0.000000025 47 1 -0.000000044 0.000000829 0.000000334 48 1 -0.000000021 0.000005466 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000054 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 DE= 4.64D-11 DEPred=-3.01D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.03493911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00543 0.00000 0.00000 0.00001 0.00001 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00510 D4 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 -0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 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3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000029 0.000004 NO Predicted change in Energy=-1.261310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591594 2.605004 2 9 0 -3.552948 -0.920479 1.743587 3 9 0 -6.929916 -0.948433 -1.487253 4 8 0 -0.781895 0.294430 -1.226476 5 7 0 -2.161072 1.985834 0.795449 6 7 0 1.557128 -1.052892 0.243440 7 7 0 -1.950203 2.721896 -0.316255 8 7 0 -3.767442 3.465804 0.787352 9 7 0 8.635628 0.817356 -1.739865 10 6 0 -1.499676 -0.194213 -0.122501 11 6 0 -0.867836 -1.558412 0.270552 12 6 0 -1.360735 0.809226 1.041913 13 6 0 -2.968093 -0.399476 -0.485020 14 6 0 -0.773103 -2.485072 -0.938213 15 6 0 0.485783 -1.379679 0.890912 16 6 0 -3.928625 -0.755509 0.453826 17 6 0 -3.409836 -0.237373 -1.795167 18 6 0 2.648446 -0.944541 1.073022 19 6 0 -5.262024 -0.945840 0.152865 20 6 0 -4.739052 -0.419176 -2.150584 21 6 0 -3.254319 2.433100 1.428341 22 6 0 2.387836 -1.199227 2.391996 23 6 0 -5.642911 -0.770322 -1.165514 24 6 0 3.942555 -0.573192 0.491527 25 6 0 -2.938443 3.596719 -0.272014 26 6 0 5.117092 -0.565978 1.250335 27 6 0 4.007944 -0.215526 -0.858633 28 6 0 6.324079 -0.208045 0.682063 29 6 0 5.210747 0.143215 -1.437255 30 6 0 6.377878 0.149732 -0.668855 31 6 0 7.623610 0.518285 -1.260316 32 1 0 -1.528116 -1.995591 1.020877 33 1 0 -0.314404 1.100783 1.115795 34 1 0 -1.681967 0.381172 1.986610 35 1 0 -0.089567 -2.061784 -1.669587 36 1 0 -1.750877 -2.614185 -1.399435 37 1 0 -0.400392 -3.461551 -0.634122 38 1 0 -1.004132 1.236140 -1.314538 39 1 0 -2.679868 0.031786 -2.543811 40 1 0 -5.973354 -1.216794 0.917373 41 1 0 -5.075826 -0.292610 -3.168453 42 1 0 -3.625338 1.984684 2.334759 43 1 0 3.061756 -1.176677 3.230775 44 1 0 -3.056514 4.353981 -1.028558 45 1 0 5.093230 -0.849670 2.293137 46 1 0 3.098812 -0.222892 -1.441294 47 1 0 7.227960 -0.206401 1.273762 48 1 0 5.254365 0.419805 -2.480769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.531997 4.239813 6.277808 0.000000 5 N 4.945811 3.359008 6.046695 2.975089 0.000000 6 N 2.557870 5.327369 8.662340 3.073591 4.833589 7 N 5.861015 4.480919 6.296038 2.843596 1.349866 8 N 7.011077 4.494426 5.887321 4.798605 2.184217 9 N 9.332588 12.795151 15.667418 9.445992 11.151766 10 C 3.792989 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809155 12 C 3.549685 2.879240 6.364104 2.397011 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824993 14 C 3.953197 4.167438 6.369384 2.794424 4.992098 15 C 1.745063 4.153223 7.799630 2.982110 4.282713 16 C 5.203667 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740857 3.635017 18 C 2.534962 6.237589 9.914638 4.311611 5.638759 19 C 6.511302 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101551 2.349470 4.125809 4.594471 21 C 5.787850 3.381575 5.783205 4.211276 1.340071 22 C 1.711849 5.982562 10.096137 5.037018 5.778074 23 C 7.454662 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607288 11.057442 5.101445 6.625349 25 C 6.977944 4.984510 6.169852 4.057932 2.082963 26 C 4.699757 8.691292 12.360059 6.455458 7.725952 27 C 4.959938 8.027178 10.980396 4.830934 6.755644 28 C 6.070184 9.959421 13.450743 7.374949 8.764916 29 C 6.275321 9.383578 12.189745 5.998254 7.919843 30 C 6.752024 10.275530 13.378083 7.182912 8.856021 31 C 8.175699 11.662286 14.629008 8.408553 10.105437 32 H 2.792026 2.403772 6.047041 3.294183 4.037721 33 H 3.250903 3.868823 7.398658 2.520910 2.072708 34 H 3.180733 2.292144 6.432460 3.337900 2.055078 35 H 4.378755 4.994731 6.932761 2.495478 5.172112 36 H 4.823064 3.999336 5.441038 3.070648 5.113310 37 H 3.908749 4.695653 7.048282 3.821494 5.900650 38 H 5.136562 4.527648 6.317999 0.971577 2.520436 39 H 6.388158 4.477819 4.487767 2.325221 3.903602 40 H 6.927748 2.574646 2.601779 5.816454 4.980481 41 H 8.293886 5.180879 2.587313 4.749077 5.422141 42 H 5.646004 2.965585 5.842190 4.860507 2.124513 43 H 2.444681 6.784665 11.051941 6.066705 6.573449 44 H 7.932840 5.979227 6.582495 4.657576 3.120406 45 H 4.431689 8.663914 12.603854 6.943611 7.931459 46 H 4.881842 7.407834 10.055044 3.920926 6.127632 47 H 6.771004 10.814741 14.443658 8.405938 9.653424 48 H 7.094602 9.859529 12.301051 6.166475 8.256801 6 7 8 9 10 6 N 0.000000 7 N 5.183016 0.000000 8 N 7.004677 2.252489 0.000000 9 N 7.585280 10.849596 12.932024 0.000000 10 C 3.196138 2.957061 4.400718 10.313269 0.000000 11 C 2.477244 4.453864 5.823877 10.000093 1.553948 12 C 3.552319 2.418760 3.593668 10.376205 1.543390 13 C 4.629820 3.287483 4.147080 11.734635 1.526369 14 C 2.979501 5.374468 6.881610 10.003644 2.537977 15 C 1.293751 4.920792 6.448205 8.841263 2.524754 16 C 5.497835 4.074252 4.237535 12.850939 2.558710 17 C 5.430628 3.615935 4.528885 12.091679 2.539367 18 C 1.375108 6.043213 7.790788 6.845653 4.381688 19 C 6.820594 4.963922 4.700952 14.136336 3.846560 20 C 6.765710 4.583533 4.966745 13.437997 3.828483 21 C 6.058561 2.197211 1.319333 12.410439 3.519468 22 C 2.308199 6.444254 7.888273 7.757176 4.737668 23 C 7.342041 5.152953 5.027508 14.378013 4.311168 24 C 2.445797 6.799611 8.708907 5.379374 5.489858 25 C 6.488046 1.320565 1.351530 11.993272 4.057533 26 C 3.731523 7.950532 9.767526 4.820270 6.767903 27 C 2.814647 6.664993 8.758886 4.822746 5.556638 28 C 4.861067 8.834304 10.739974 3.501491 7.865028 29 C 4.195752 7.693207 9.828344 3.503691 6.846328 30 C 5.051555 8.723375 10.772390 2.586546 7.903965 31 C 6.444538 9.869399 11.943068 1.159134 9.221530 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983615 2.711938 4.198174 9.398840 2.148316 34 H 3.948027 3.294560 3.911826 10.978599 2.193774 35 H 2.718297 5.308207 7.079374 9.188221 2.805299 36 H 4.009934 5.448556 6.768665 10.943986 2.747712 37 H 3.225467 6.382630 7.832360 10.058895 3.485065 38 H 3.771872 2.024621 4.126164 9.658222 1.926766 39 H 5.186274 3.568068 4.906316 11.371187 2.703086 40 H 7.562356 5.763755 5.177806 14.987363 4.705402 41 H 7.497674 5.195363 5.611232 13.830287 4.698548 42 H 6.360695 3.221403 2.146714 12.972914 3.912053 43 H 3.347148 7.273241 8.611672 7.729908 5.745987 44 H 7.220661 2.096426 2.142850 12.236006 4.891907 45 H 4.092258 8.317148 9.970066 5.620735 7.052045 46 H 2.429818 5.952314 8.106713 5.641594 4.783945 47 H 5.825499 9.764310 11.602610 3.480166 8.838627 48 H 4.822832 7.867054 10.067360 3.484239 7.180218 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888266 3.061548 0.000000 15 C 1.499691 2.867706 3.844898 2.480400 0.000000 16 C 3.169649 3.064033 1.389536 3.858299 4.479690 17 C 3.531870 3.652835 1.392085 3.569156 4.867825 18 C 3.658556 4.376094 5.854067 4.257382 2.213509 19 C 4.438241 4.369293 2.442852 4.869301 5.811214 20 C 4.705962 4.807706 2.431211 4.633197 6.121451 21 C 4.792489 2.524273 3.430213 5.995451 5.367912 22 C 3.902427 4.461882 6.132112 4.768147 2.429738 23 C 5.048239 5.069984 2.784825 5.167887 6.493157 24 C 4.915216 5.508075 6.981467 5.285535 3.572003 25 C 5.581861 3.462035 4.001978 6.490046 6.151606 26 C 6.145263 6.625471 8.270997 6.570165 4.715964 27 C 5.181855 5.786614 6.988456 5.292975 4.101436 28 C 7.329152 7.760200 9.367134 7.627591 5.958360 29 C 6.539213 7.055084 8.251951 6.554647 5.483143 30 C 7.503373 7.952848 9.363899 7.625698 6.284008 31 C 8.874732 9.279189 10.659622 8.923491 7.692765 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157850 2.616021 34 H 2.714710 1.085759 2.893525 4.194756 3.000048 35 H 2.150169 4.148589 3.528793 1.086877 2.711539 36 H 2.164087 4.222810 2.687509 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728593 38 H 3.215682 2.421215 2.687096 3.747321 3.731805 39 H 3.705784 3.898966 2.123131 3.542354 4.879641 40 H 5.157655 5.039497 3.415598 5.665187 6.461245 41 H 5.579982 5.722160 3.413908 5.319237 6.970771 42 H 4.941488 2.860346 3.750645 6.231076 5.504993 43 H 4.934606 5.319150 7.125325 5.813649 3.485945 44 H 6.436956 4.441599 4.785249 7.210740 7.007645 45 H 6.334625 6.780204 8.538487 6.894203 4.845175 46 H 4.521982 5.207604 6.144346 4.512458 3.688531 47 H 8.268994 8.651643 10.348434 8.608263 6.854204 48 H 6.997461 7.504698 8.500768 6.866452 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608857 6.740132 0.000000 19 C 1.380129 2.779812 7.963807 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188868 6.810092 4.132185 4.811301 22 C 6.622014 7.215989 1.368383 7.974852 8.487405 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873381 7.707101 1.466545 9.218342 9.076055 25 C 4.522079 4.152405 7.324309 5.120000 4.785252 26 C 9.082694 9.060439 2.503789 10.443887 10.427433 27 C 8.062459 7.476699 2.472041 9.353544 8.844238 28 C 10.269846 10.044233 3.769026 11.621625 11.421967 29 C 9.376140 8.636399 3.748345 10.648636 9.991177 30 C 10.406914 9.859907 4.259135 11.720188 11.229661 31 C 11.747977 11.072217 5.686527 13.045317 12.430077 32 H 2.760759 3.816059 4.307098 3.974605 4.780519 33 H 4.116627 4.454891 3.600509 5.440114 5.705876 34 H 2.947701 4.203566 4.620025 4.235610 5.206026 35 H 4.577510 3.790571 4.033219 5.596514 4.954516 36 H 3.410547 2.925403 5.315524 4.185828 3.783052 37 H 4.577632 4.560712 4.306401 5.530245 5.511776 38 H 3.955558 2.861757 4.878232 5.004393 4.169972 39 H 3.341415 1.079707 6.513496 3.859449 2.144349 40 H 2.146760 3.858597 8.627502 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079579 42 H 3.337447 4.694706 7.037948 4.003420 5.209338 43 H 7.533542 8.247660 2.209210 8.877620 9.507126 44 H 5.391190 4.668304 8.064586 5.860729 5.183908 45 H 9.207920 9.454695 2.733980 10.574559 10.798414 46 H 7.297947 6.518277 2.654316 8.542106 7.872340 47 H 11.200142 11.071674 4.642962 12.561961 12.449128 48 H 9.711875 8.716095 4.613208 10.926823 10.034007 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763966 8.793904 0.000000 24 C 7.855598 2.533940 9.729636 0.000000 25 C 2.084465 7.646391 5.213784 8.082035 0.000000 26 C 8.894193 3.025431 11.029766 1.398348 9.194413 27 C 8.061385 3.762845 9.671658 1.398261 7.945415 28 C 9.963849 4.404579 12.121821 2.416876 10.058867 29 C 9.225646 4.943089 10.895425 2.416971 8.927137 30 C 10.118855 5.206624 12.066173 2.792830 9.941481 31 C 11.367706 6.610791 13.329294 4.220242 11.045834 32 H 4.770650 4.224789 4.818001 5.677294 5.910543 33 H 3.242816 3.771053 6.090845 4.616666 3.878310 34 H 2.644687 4.384666 5.191426 5.897570 4.125513 35 H 6.310055 4.835078 5.723774 4.810855 6.487524 36 H 5.977603 5.788436 4.313059 6.336920 6.423139 37 H 6.866263 4.695712 5.916848 5.335813 7.509461 38 H 3.744255 5.583445 5.056320 5.568238 3.225020 39 H 4.676996 7.180474 3.364923 7.309977 4.235171 40 H 4.579953 8.490249 2.155679 9.945895 5.813367 41 H 5.646051 9.351299 2.135780 9.736806 5.299495 42 H 1.077185 6.804325 4.890048 8.198368 3.140979 43 H 7.494803 1.076210 9.760314 2.939980 8.429546 44 H 3.124942 8.495838 5.741663 8.693369 1.076915 45 H 9.011439 2.729674 11.279773 2.155525 9.531954 46 H 7.459985 4.019058 8.763188 2.137852 7.239137 47 H 10.810598 5.065861 13.112108 3.397103 10.963982 48 H 9.577693 5.880654 11.040694 3.397269 9.060546 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801120 6.111394 8.060216 7.485264 8.364349 33 H 5.683075 4.930895 6.780163 6.161355 6.991145 34 H 6.904085 6.389564 8.133006 7.699933 8.489178 35 H 6.154078 4.566826 7.078239 5.745374 6.907974 36 H 7.641035 6.261792 8.679116 7.487916 8.616822 37 H 6.509850 5.479097 7.585259 6.717458 7.680332 38 H 6.877178 5.237947 7.731414 6.311439 7.489410 39 H 8.691688 6.901291 9.567385 7.968606 9.250520 40 H 11.114514 10.187396 12.340981 11.509909 12.527428 41 H 11.112875 9.373157 12.032932 10.440334 11.731623 42 H 9.171256 8.561873 10.321355 9.782407 10.604390 43 H 2.918819 4.306082 4.251698 5.305731 5.288019 44 H 9.808525 8.415214 10.570422 9.286828 10.335030 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306460 3.327106 0.000000 34 H 9.856728 2.570080 1.773806 0.000000 35 H 8.143547 3.051623 4.220276 4.676702 0.000000 36 H 9.884974 2.508025 4.710713 4.521306 1.771463 37 H 8.978631 2.481899 4.887177 4.824644 1.768657 38 H 8.657724 4.021543 2.529934 3.476782 3.440754 39 H 10.394503 4.259553 4.486746 4.652160 3.443394 40 H 13.879130 4.514131 6.118354 4.702422 6.482694 41 H 12.867564 5.747771 6.554957 6.208618 5.499032 42 H 11.900156 4.686919 3.637230 2.543453 6.701519 43 H 6.622183 5.159573 4.588946 5.145653 5.893030 44 H 11.350388 6.844943 4.764526 5.173377 7.097586 45 H 4.571778 6.839152 5.867956 6.892911 6.635796 46 H 4.588670 5.532920 4.465520 5.913651 3.687736 47 H 2.665194 8.940582 7.656431 8.957689 8.102589 48 H 2.666931 8.006105 6.664098 8.250555 5.947597 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922988 4.784952 0.000000 39 H 3.028826 4.587628 2.402014 0.000000 40 H 5.014939 6.205158 5.974235 4.938198 0.000000 41 H 4.424299 6.190695 4.727871 2.497203 4.284116 42 H 6.213485 6.991138 4.555043 5.339304 4.215640 43 H 6.831304 5.669617 6.558431 8.232404 9.326664 44 H 7.099125 8.263964 3.743660 4.595566 6.582412 45 H 7.974359 6.750604 7.385374 9.197504 11.157813 46 H 5.407357 4.835790 4.356489 5.888425 9.426312 47 H 9.672792 8.510451 8.749146 10.620529 13.244720 48 H 7.710240 7.102908 6.418355 7.943966 11.844303 41 42 43 44 45 41 H 0.000000 42 H 6.129871 0.000000 43 H 10.389992 7.450791 0.000000 44 H 5.499780 4.153195 9.282420 0.000000 45 H 11.556339 9.167809 2.261191 10.223989 0.000000 46 H 8.355396 8.021606 4.768575 7.681547 4.279781 47 H 13.081431 11.122978 4.704104 11.483386 2.451529 48 H 10.377538 10.221903 6.322818 9.308994 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891831 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682130529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3283801197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3155 2901. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000288 -0.000003063 -0.000002286 2 9 0.000000085 -0.000003806 -0.000001424 3 9 0.000000373 -0.000000420 -0.000001659 4 8 -0.000000168 0.000001567 0.000000590 5 7 -0.000000740 -0.000001878 0.000002809 6 7 0.000000025 0.000000265 -0.000001292 7 7 -0.000000954 -0.000000343 0.000003982 8 7 -0.000001256 -0.000002344 0.000005046 9 7 -0.000000250 0.000005652 0.000001850 10 6 -0.000000006 -0.000000413 -0.000000153 11 6 0.000000643 -0.000000681 -0.000002027 12 6 -0.000000360 -0.000002001 0.000001251 13 6 0.000000087 -0.000000362 -0.000000638 14 6 0.000000912 0.000000987 -0.000003470 15 6 0.000000359 -0.000001417 -0.000001692 16 6 0.000000265 -0.000002108 -0.000001200 17 6 0.000000193 0.000001301 -0.000000327 18 6 0.000000294 -0.000000390 -0.000000861 19 6 0.000000370 -0.000002139 -0.000001436 20 6 0.000000250 0.000001341 -0.000000789 21 6 -0.000001040 -0.000003353 0.000003377 22 6 0.000000257 -0.000002884 -0.000001318 23 6 0.000000310 -0.000000387 -0.000001411 24 6 0.000000105 0.000000770 -0.000000414 25 6 -0.000001503 -0.000000797 0.000004942 26 6 0.000000341 0.000000065 -0.000000244 27 6 0.000000193 0.000002815 -0.000000138 28 6 0.000000069 0.000001397 0.000000067 29 6 0.000000196 0.000003979 0.000000793 30 6 -0.000000063 0.000003294 0.000000714 31 6 -0.000000354 0.000004535 0.000001615 32 1 0.000000679 -0.000001978 -0.000002873 33 1 -0.000000596 -0.000001669 0.000001685 34 1 -0.000000226 -0.000003459 0.000000518 35 1 0.000000827 0.000002341 -0.000002809 36 1 0.000001031 0.000001338 -0.000003703 37 1 0.000001273 0.000000762 -0.000004836 38 1 -0.000000381 0.000001445 0.000001881 39 1 0.000000117 0.000002635 0.000000006 40 1 0.000000320 -0.000003497 -0.000001975 41 1 0.000000275 0.000002656 -0.000000594 42 1 -0.000000897 -0.000004626 0.000002723 43 1 0.000000254 -0.000003519 -0.000001286 44 1 -0.000001569 0.000000370 0.000006155 45 1 0.000000088 -0.000001464 -0.000000686 46 1 0.000000076 0.000003212 0.000000042 47 1 -0.000000119 0.000000795 0.000000321 48 1 -0.000000071 0.000005477 0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001976 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 0.000000079 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= -2.27D-11 DEPred=-1.26D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.35197427D-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= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.502423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735222 -1.591637 2.605002 2 9 0 -3.552936 -0.920423 1.743607 3 9 0 -6.929935 -0.948410 -1.487200 4 8 0 -0.781898 0.294380 -1.226513 5 7 0 -2.161027 1.985835 0.795402 6 7 0 1.557117 -1.052907 0.243444 7 7 0 -1.950180 2.721865 -0.316327 8 7 0 -3.767374 3.465830 0.787316 9 7 0 8.635591 0.817470 -1.739825 10 6 0 -1.499671 -0.194235 -0.122519 11 6 0 -0.867844 -1.558436 0.270551 12 6 0 -1.360698 0.809224 1.041873 13 6 0 -2.968095 -0.399485 -0.485018 14 6 0 -0.773117 -2.485112 -0.938203 15 6 0 0.485773 -1.379708 0.890912 16 6 0 -3.928623 -0.755480 0.453846 17 6 0 -3.409847 -0.237411 -1.795166 18 6 0 2.648435 -0.944565 1.073028 19 6 0 -5.262028 -0.945799 0.152902 20 6 0 -4.739069 -0.419204 -2.150566 21 6 0 -3.254248 2.433134 1.428316 22 6 0 2.387829 -1.199274 2.391997 23 6 0 -5.642924 -0.770310 -1.165479 24 6 0 3.942541 -0.573194 0.491539 25 6 0 -2.938407 3.596704 -0.272080 26 6 0 5.117093 -0.566073 1.250323 27 6 0 4.007909 -0.215410 -0.858592 28 6 0 6.324076 -0.208110 0.682060 29 6 0 5.210707 0.143362 -1.437205 30 6 0 6.377853 0.149788 -0.668827 31 6 0 7.623579 0.518374 -1.260279 32 1 0 -1.528131 -1.995598 1.020879 33 1 0 -0.314363 1.100771 1.115728 34 1 0 -1.681914 0.381191 1.986585 35 1 0 -0.089573 -2.061840 -1.669579 36 1 0 -1.750890 -2.614220 -1.399427 37 1 0 -0.400418 -3.461591 -0.634098 38 1 0 -1.004132 1.236089 -1.314592 39 1 0 -2.679882 0.031718 -2.543824 40 1 0 -5.973356 -1.216722 0.917423 41 1 0 -5.075850 -0.292661 -3.168435 42 1 0 -3.625246 1.984747 2.334757 43 1 0 3.061749 -1.176728 3.230777 44 1 0 -3.056489 4.353948 -1.028640 45 1 0 5.093246 -0.849866 2.293098 46 1 0 3.098765 -0.222708 -1.441235 47 1 0 7.227969 -0.206539 1.273739 48 1 0 5.254310 0.420045 -2.480694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425023 0.000000 3 F 8.712892 4.673652 0.000000 4 O 4.532021 4.239813 6.277806 0.000000 5 N 4.945829 3.358994 6.046698 2.975089 0.000000 6 N 2.557870 5.327353 8.662339 3.073589 4.833550 7 N 5.861046 4.480895 6.296017 2.843591 1.349866 8 N 7.011086 4.494406 5.887336 4.798611 2.184216 9 N 9.332586 12.795108 15.667411 9.445963 11.151655 10 C 3.793000 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128366 6.341196 2.383592 3.809153 12 C 3.549702 2.879239 6.364110 2.397008 1.444192 13 C 4.968300 2.362241 4.123332 2.410544 2.824993 14 C 3.953187 4.167463 6.369400 2.794418 4.992098 15 C 1.745062 4.153217 7.799626 2.982122 4.282704 16 C 5.203660 1.353452 3.579491 3.718560 3.279614 17 C 6.194917 3.606923 3.604356 2.740854 3.635026 18 C 2.534962 6.237569 9.914634 4.311619 5.638727 19 C 6.511291 2.334947 2.339200 4.848957 4.315495 20 C 7.345604 4.101551 2.349470 4.125807 4.594480 21 C 5.787853 3.381563 5.783231 4.211282 1.340071 22 C 1.711849 5.982546 10.096130 5.037041 5.778073 23 C 7.454653 3.585159 1.338515 4.976632 4.854380 24 C 3.973770 7.607261 11.057438 5.101442 6.625293 25 C 6.977968 4.984483 6.169836 4.057933 2.082963 26 C 4.699758 8.691277 12.360061 6.455477 7.725944 27 C 4.959935 8.027133 10.980386 4.830890 6.755512 28 C 6.070184 9.959399 13.450745 7.374958 8.764885 29 C 6.275318 9.383531 12.189736 5.998209 7.919703 30 C 6.752022 10.275494 13.378079 7.182893 8.855930 31 C 8.175696 11.662246 14.629003 8.408529 10.105334 32 H 2.792023 2.403783 6.047029 3.294182 4.037724 33 H 3.250942 3.868826 7.398661 2.520902 2.072707 34 H 3.180729 2.292152 6.432476 3.337898 2.055079 35 H 4.378746 4.994753 6.932788 2.495474 5.172110 36 H 4.823057 3.999373 5.441060 3.070634 5.113315 37 H 3.908730 4.695678 7.048294 3.821492 5.900650 38 H 5.136594 4.527641 6.317989 0.971577 2.520436 39 H 6.388163 4.477818 4.487767 2.325219 3.903615 40 H 6.927734 2.574646 2.601778 5.816453 4.980473 41 H 8.293882 5.180879 2.587314 4.749074 5.422153 42 H 5.645993 2.965585 5.842237 4.860515 2.124512 43 H 2.444682 6.784647 11.051932 6.066730 6.573450 44 H 7.932869 5.979197 6.582466 4.657576 3.120406 45 H 4.431691 8.663913 12.603859 6.943651 7.931505 46 H 4.881837 7.407777 10.055028 3.920846 6.127447 47 H 6.771005 10.814727 14.443663 8.405959 9.653421 48 H 7.094599 9.859471 12.301038 6.166407 8.256617 6 7 8 9 10 6 N 0.000000 7 N 5.182990 0.000000 8 N 7.004640 2.252489 0.000000 9 N 7.585279 10.849499 12.931891 0.000000 10 C 3.196123 2.957053 4.400722 10.313233 0.000000 11 C 2.477243 4.453859 5.823879 10.000092 1.553948 12 C 3.552276 2.418759 3.593668 10.376113 1.543390 13 C 4.629813 3.287466 4.147088 11.734610 1.526369 14 C 2.979513 5.374460 6.881620 10.003672 2.537979 15 C 1.293751 4.920793 6.448196 8.841262 2.524753 16 C 5.497825 4.074228 4.237530 12.850908 2.558710 17 C 5.430626 3.615924 4.528910 12.091668 2.539366 18 C 1.375108 6.043201 7.790753 6.845652 4.381680 19 C 6.820587 4.963897 4.700950 14.136313 3.846561 20 C 6.765710 4.583519 4.966773 13.437991 3.828483 21 C 6.058518 2.197211 1.319333 12.410309 3.519474 22 C 2.308200 6.444275 7.888265 7.757174 4.737674 23 C 7.342038 5.152932 5.027522 14.378002 4.311168 24 C 2.445797 6.799576 8.708846 5.379373 5.489841 25 C 6.488019 1.320565 1.351530 11.993159 4.057530 26 C 3.731520 7.950552 9.767516 4.820271 6.767904 27 C 2.814651 6.664868 8.758742 4.822744 5.556590 28 C 4.861065 8.834299 10.739938 3.501492 7.865021 29 C 4.195755 7.693072 9.828186 3.503689 6.846280 30 C 5.051555 8.723301 10.772285 2.586546 7.903935 31 C 6.444538 9.869311 11.942947 1.159134 9.221497 32 H 3.318408 4.921454 5.907280 10.901197 2.133795 33 H 2.983562 2.711942 4.198172 9.398730 2.148314 34 H 3.947975 3.294560 3.911826 10.978497 2.193775 35 H 2.718307 5.308200 7.079385 9.188246 2.805302 36 H 4.009942 5.448543 6.768682 10.944010 2.747713 37 H 3.225490 6.382623 7.832367 10.058950 3.485066 38 H 3.771866 2.024616 4.126169 9.658174 1.926765 39 H 5.186274 3.568066 4.906348 11.371181 2.703085 40 H 7.562348 5.763727 5.177796 14.987336 4.705402 41 H 7.497677 5.195353 5.611268 13.830291 4.698547 42 H 6.360646 3.221403 2.146713 12.972775 3.912063 43 H 3.347149 7.273267 8.611665 7.729905 5.745994 44 H 7.220640 2.096426 2.142850 12.235899 4.891902 45 H 4.092251 8.317225 9.970116 5.620738 7.052065 46 H 2.429825 5.952124 8.106517 5.641593 4.783873 47 H 5.825496 9.764337 11.602606 3.480168 8.838630 48 H 4.822837 7.866864 10.067149 3.484235 7.180153 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525094 0.000000 14 C 1.526037 3.888264 3.061559 0.000000 15 C 1.499691 2.867694 3.844897 2.480401 0.000000 16 C 3.169653 3.064035 1.389536 3.858321 4.479686 17 C 3.531865 3.652841 1.392085 3.569158 4.867825 18 C 3.658556 4.376059 5.854061 4.257388 2.213509 19 C 4.438244 4.369296 2.442852 4.869323 5.811209 20 C 4.705958 4.807712 2.431212 4.633203 6.121449 21 C 4.792492 2.524273 3.430227 5.995462 5.367898 22 C 3.902427 4.461878 6.132112 4.768144 2.429738 23 C 5.048239 5.069989 2.784825 5.167903 6.493154 24 C 4.915216 5.508021 6.981456 5.285549 3.572003 25 C 5.581859 3.462035 4.001968 6.490045 6.151604 26 C 6.145259 6.625456 8.270999 6.570155 4.715962 27 C 5.181858 5.786500 6.988424 5.293023 4.101438 28 C 7.329149 7.760166 9.367130 7.627590 5.958358 29 C 6.539215 7.054967 8.251918 6.554695 5.483144 30 C 7.503372 7.952768 9.363879 7.625722 6.284007 31 C 8.874731 9.279102 10.659600 8.923518 7.692764 32 H 1.090909 2.809893 2.624653 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157841 2.616015 34 H 2.714707 1.085759 2.893533 4.194757 3.000022 35 H 2.150169 4.148582 3.528810 1.086877 2.711539 36 H 2.164088 4.222814 2.687524 1.088777 3.431084 37 H 2.158443 4.687310 3.998960 1.088529 2.728595 38 H 3.215684 2.421215 2.687089 3.747315 3.731817 39 H 3.705776 3.898972 2.123131 3.542344 4.879642 40 H 5.157660 5.039499 3.415598 5.665213 6.461239 41 H 5.579976 5.722168 3.413909 5.319238 6.970770 42 H 4.941493 2.860346 3.750671 6.231095 5.504972 43 H 4.934607 5.319149 7.125325 5.813645 3.485946 44 H 6.436952 4.441599 4.785233 7.210735 7.007647 45 H 6.334617 6.780232 8.538501 6.894169 4.845169 46 H 4.521987 5.207448 6.144298 4.512537 3.688534 47 H 8.268990 8.651632 10.348438 8.608249 6.854201 48 H 6.997465 7.504550 8.500724 6.866520 6.111120 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608845 6.740132 0.000000 19 C 1.380129 2.779812 7.963796 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188897 6.810048 4.132197 4.811333 22 C 6.622005 7.215993 1.368383 7.974842 8.487406 23 C 2.358233 2.380572 8.589990 1.383476 1.382255 24 C 7.873365 7.707099 1.466546 9.218329 9.076056 25 C 4.522057 4.152407 7.324291 5.119976 4.785249 26 C 9.082688 9.060448 2.503789 10.443882 10.427442 27 C 8.062425 7.476681 2.472041 9.353518 8.844227 28 C 10.269836 10.044240 3.769026 11.621617 11.421974 29 C 9.376105 8.636381 3.748345 10.648609 9.991167 30 C 10.406890 9.859900 4.259134 11.720169 11.229660 31 C 11.747949 11.072209 5.686526 13.045296 12.430074 32 H 2.760758 3.816044 4.307098 3.974600 4.780503 33 H 4.116629 4.454891 3.600471 5.440117 5.705877 34 H 2.947713 4.203577 4.619972 4.235623 5.206040 35 H 4.577533 3.790585 4.033223 5.596541 4.954535 36 H 3.410580 2.925400 5.315529 4.185862 3.783057 37 H 4.577651 4.560710 4.306415 5.530264 5.511777 38 H 3.955549 2.861751 4.878240 5.004383 4.169965 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627489 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390064 1.079579 42 H 3.337470 4.694746 7.037890 4.003454 5.209386 43 H 7.533532 8.247665 2.209210 8.877607 9.507127 44 H 5.391162 4.668297 8.064577 5.860695 5.183895 45 H 9.207925 9.454713 2.733979 10.574561 10.798428 46 H 7.297901 6.518245 2.654315 8.542071 7.872319 47 H 11.200138 11.071687 4.642962 12.561958 12.449140 48 H 9.711830 8.716067 4.613208 10.926789 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779093 0.000000 23 C 4.763990 8.793898 0.000000 24 C 7.855529 2.533940 9.729631 0.000000 25 C 2.084465 7.646404 5.213769 8.081993 0.000000 26 C 8.894171 3.025433 11.029768 1.398348 9.194428 27 C 8.061244 3.762842 9.671643 1.398261 7.945282 28 C 9.963802 4.404581 12.121821 2.416876 10.058856 29 C 9.225493 4.943086 10.895409 2.416971 8.926990 30 C 10.118747 5.206622 12.066165 2.792829 9.941395 31 C 11.367584 6.610789 13.329284 4.220240 11.045733 32 H 4.770656 4.224788 4.817989 5.677296 5.910539 33 H 3.242812 3.771062 6.090847 4.616600 3.878312 34 H 2.644687 4.384637 5.191441 5.897501 4.125514 35 H 6.310064 4.835074 5.723799 4.810867 6.487525 36 H 5.977625 5.788434 4.313081 6.336931 6.423136 37 H 6.866271 4.695706 5.916860 5.335840 7.509459 38 H 3.744260 5.583475 5.056310 5.568230 3.225020 39 H 4.677028 7.180485 3.364922 7.309982 4.235184 40 H 4.579957 8.490234 2.155678 9.945879 5.813338 41 H 5.646088 9.351303 2.135780 9.736811 5.299500 42 H 1.077184 6.804288 4.890094 8.198287 3.140979 43 H 7.494784 1.076210 9.760306 2.939979 8.429563 44 H 3.124942 8.495860 5.741636 8.693336 1.076915 45 H 9.011470 2.729680 11.279781 2.155525 9.532029 46 H 7.459798 4.019052 8.763164 2.137852 7.238942 47 H 10.810580 5.065864 13.112113 3.397103 10.964005 48 H 9.577497 5.880649 11.040673 3.397268 9.060340 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801117 6.111401 8.060215 7.485270 8.364351 33 H 5.683062 4.930750 6.780125 6.161208 6.991048 34 H 6.904049 6.389448 8.132954 7.699814 8.489088 35 H 6.154065 4.566877 7.078235 5.745423 6.907996 36 H 7.641026 6.261833 8.679114 7.487958 8.616843 37 H 6.509839 5.479182 7.585264 6.717544 7.680379 38 H 6.877206 5.237875 7.731426 6.311363 7.489376 39 H 8.691704 6.901277 9.567398 7.968593 9.250520 40 H 11.114505 10.187369 12.340969 11.509881 12.527406 41 H 11.112887 9.373154 12.032945 10.440332 11.731629 42 H 9.171214 8.561729 10.321290 9.782252 10.604271 43 H 2.918825 4.306076 4.251700 5.305724 5.288015 44 H 9.808554 8.415086 10.570424 9.286684 10.334952 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306354 3.327121 0.000000 34 H 9.856630 2.570090 1.773805 0.000000 35 H 8.143571 3.051623 4.220257 4.676696 0.000000 36 H 9.884998 2.508027 4.710708 4.521318 1.771463 37 H 8.978684 2.481899 4.887171 4.824644 1.768657 38 H 8.657682 4.021543 2.529930 3.476781 3.440751 39 H 10.394501 4.259536 4.486744 4.652169 3.443398 40 H 13.879106 4.514131 6.118357 4.702435 6.482723 41 H 12.867570 5.747753 6.554957 6.208632 5.499048 42 H 11.900025 4.686930 3.637223 2.543453 6.701533 43 H 6.622179 5.159573 4.588961 5.145626 5.893025 44 H 11.350293 6.844936 4.764529 5.173377 7.097586 45 H 4.571779 6.839143 5.868000 6.892913 6.635760 46 H 4.588670 5.532930 4.465321 5.913505 3.687824 47 H 2.665194 8.940579 7.656421 8.957655 8.102572 48 H 2.666930 8.006114 6.663915 8.250413 5.947668 36 37 38 39 40 36 H 0.000000 37 H 1.768485 0.000000 38 H 3.922974 4.784949 0.000000 39 H 3.028804 4.587615 2.402012 0.000000 40 H 5.014979 6.205182 5.974225 4.938198 0.000000 41 H 4.424295 6.190691 4.727865 2.497203 4.284116 42 H 6.213520 6.991152 4.555049 5.339343 4.215668 43 H 6.831301 5.669609 6.558464 8.232417 9.326646 44 H 7.099115 8.263959 3.743659 4.595572 6.582372 45 H 7.974327 6.750551 7.385435 9.197529 11.157811 46 H 5.407424 4.835919 4.356362 5.888395 9.426277 47 H 9.672779 8.510434 8.749177 10.620549 13.244712 48 H 7.710301 7.103026 6.418241 7.943941 11.844268 41 42 43 44 45 41 H 0.000000 42 H 6.129923 0.000000 43 H 10.389996 7.450750 0.000000 44 H 5.499774 4.153195 9.282448 0.000000 45 H 11.556356 9.167817 2.261208 10.224080 0.000000 46 H 8.355384 8.021427 4.768566 7.681352 4.279781 47 H 13.081448 11.122938 4.704110 11.483426 2.451530 48 H 10.377531 10.221711 6.322809 9.308783 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3701219333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3302889888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3422 3269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000004033 -0.000001946 2 9 0.000000312 -0.000003771 -0.000001395 3 9 0.000000382 -0.000000416 -0.000001684 4 8 0.000000026 0.000001247 0.000000452 5 7 -0.000000922 -0.000001970 0.000002903 6 7 0.000000468 0.000000150 -0.000001210 7 7 -0.000001228 -0.000000108 0.000003989 8 7 -0.000001502 -0.000002568 0.000004672 9 7 -0.000000202 0.000005663 0.000002000 10 6 0.000000158 -0.000000321 -0.000000410 11 6 0.000000466 -0.000000684 -0.000002069 12 6 -0.000000409 -0.000001989 0.000001183 13 6 0.000000118 -0.000000516 -0.000000565 14 6 0.000000939 0.000001128 -0.000003398 15 6 0.000000401 -0.000000642 -0.000001907 16 6 0.000000286 -0.000002028 -0.000001205 17 6 0.000000133 0.000001338 -0.000000466 18 6 0.000000430 -0.000000810 -0.000001061 19 6 0.000000144 -0.000002165 -0.000001676 20 6 0.000000315 0.000001340 -0.000000758 21 6 -0.000000932 -0.000003182 0.000003347 22 6 0.000000089 -0.000002068 -0.000001494 23 6 0.000000364 -0.000000422 -0.000001140 24 6 0.000000063 0.000000671 -0.000000440 25 6 -0.000001102 -0.000000619 0.000005185 26 6 -0.000000073 0.000000123 -0.000000365 27 6 0.000000034 0.000002589 0.000000288 28 6 -0.000000086 0.000001291 0.000000389 29 6 -0.000000132 0.000003969 0.000000657 30 6 -0.000000044 0.000003286 0.000000951 31 6 0.000000025 0.000004620 0.000001059 32 1 0.000000613 -0.000002041 -0.000002766 33 1 -0.000000435 -0.000001785 0.000001770 34 1 -0.000000457 -0.000003438 0.000000670 35 1 0.000000821 0.000002360 -0.000002793 36 1 0.000000981 0.000001379 -0.000003703 37 1 0.000001256 0.000000739 -0.000004801 38 1 -0.000000408 0.000001586 0.000001827 39 1 0.000000098 0.000002650 0.000000048 40 1 0.000000373 -0.000003506 -0.000001963 41 1 0.000000265 0.000002670 -0.000000596 42 1 -0.000000965 -0.000004693 0.000002839 43 1 0.000000125 -0.000003467 -0.000001345 44 1 -0.000001586 0.000000330 0.000006213 45 1 0.000000142 -0.000001374 -0.000000727 46 1 0.000000165 0.000003181 0.000000044 47 1 -0.000000005 0.000000833 0.000000358 48 1 -0.000000013 0.000005472 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000090 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= 4.05D-11 DEPred=-5.50D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.48866643D-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: 0.59574 0.40426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 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0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01255 D103 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D111 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00653 D113 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.001822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591625 2.605004 2 9 0 -3.552942 -0.920445 1.743599 3 9 0 -6.929925 -0.948421 -1.487225 4 8 0 -0.781895 0.294400 -1.226495 5 7 0 -2.161046 1.985836 0.795421 6 7 0 1.557122 -1.052900 0.243444 7 7 0 -1.950185 2.721881 -0.316295 8 7 0 -3.767404 3.465819 0.787324 9 7 0 8.635604 0.817426 -1.739845 10 6 0 -1.499673 -0.194226 -0.122510 11 6 0 -0.867841 -1.558426 0.270555 12 6 0 -1.360715 0.809225 1.041892 13 6 0 -2.968093 -0.399481 -0.485018 14 6 0 -0.773113 -2.485096 -0.938203 15 6 0 0.485777 -1.379696 0.890915 16 6 0 -3.928623 -0.755492 0.453837 17 6 0 -3.409840 -0.237396 -1.795166 18 6 0 2.648440 -0.944556 1.073027 19 6 0 -5.262025 -0.945816 0.152885 20 6 0 -4.739059 -0.419193 -2.150575 21 6 0 -3.254281 2.433120 1.428321 22 6 0 2.387833 -1.199256 2.391998 23 6 0 -5.642917 -0.770316 -1.165495 24 6 0 3.942547 -0.573194 0.491534 25 6 0 -2.938417 3.596713 -0.272054 26 6 0 5.117094 -0.566038 1.250325 27 6 0 4.007921 -0.215454 -0.858608 28 6 0 6.324078 -0.208087 0.682058 29 6 0 5.210720 0.143307 -1.437225 30 6 0 6.377861 0.149766 -0.668841 31 6 0 7.623589 0.518339 -1.260298 32 1 0 -1.528125 -1.995594 1.020883 33 1 0 -0.314382 1.100775 1.115761 34 1 0 -1.681941 0.381184 1.986596 35 1 0 -0.089572 -2.061819 -1.669578 36 1 0 -1.750886 -2.614206 -1.399426 37 1 0 -0.400409 -3.461575 -0.634103 38 1 0 -1.004129 1.236110 -1.314568 39 1 0 -2.679874 0.031746 -2.543818 40 1 0 -5.973355 -1.216752 0.917401 41 1 0 -5.075837 -0.292641 -3.168444 42 1 0 -3.625293 1.984719 2.334750 43 1 0 3.061754 -1.176709 3.230777 44 1 0 -3.056491 4.353965 -1.028607 45 1 0 5.093243 -0.849793 2.293111 46 1 0 3.098781 -0.222777 -1.441256 47 1 0 7.227967 -0.206489 1.273743 48 1 0 5.254328 0.419955 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532013 4.239812 6.277807 0.000000 5 N 4.945828 3.359000 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662338 3.073587 4.833566 7 N 5.861037 4.480907 6.296031 2.843594 1.349866 8 N 7.011090 4.494415 5.887328 4.798607 2.184217 9 N 9.332587 12.795125 15.667410 9.445971 11.151699 10 C 3.792999 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549701 2.879238 6.364106 2.397010 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824993 14 C 3.953189 4.167450 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982116 4.282709 16 C 5.203667 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237578 9.914635 4.311614 5.638743 19 C 6.511298 2.334948 2.339200 4.848958 4.315496 20 C 7.345608 4.101551 2.349470 4.125808 4.594476 21 C 5.787861 3.381567 5.783216 4.211279 1.340071 22 C 1.711849 5.982555 10.096134 5.037031 5.778077 23 C 7.454660 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607273 11.057438 5.101440 6.625317 25 C 6.977964 4.984497 6.169847 4.057933 2.082963 26 C 4.699758 8.691285 12.360059 6.455467 7.725951 27 C 4.959936 8.027149 10.980386 4.830903 6.755563 28 C 6.070184 9.959409 13.450743 7.374952 8.764900 29 C 6.275319 9.383548 12.189735 5.998222 7.919757 30 C 6.752023 10.275508 13.378077 7.182897 8.855967 31 C 8.175697 11.662262 14.629001 8.408535 10.105375 32 H 2.792024 2.403777 6.047034 3.294182 4.037722 33 H 3.250930 3.868822 7.398659 2.520907 2.072708 34 H 3.180740 2.292145 6.432466 3.337899 2.055079 35 H 4.378748 4.994742 6.932774 2.495476 5.172111 36 H 4.823058 3.999354 5.441048 3.070641 5.113312 37 H 3.908734 4.695665 7.048287 3.821493 5.900650 38 H 5.136583 4.527644 6.317994 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903609 40 H 6.927743 2.574646 2.601779 5.816453 4.980477 41 H 8.293886 5.180879 2.587313 4.749076 5.422148 42 H 5.646008 2.965581 5.842208 4.860510 2.124513 43 H 2.444682 6.784657 11.051937 6.066719 6.573453 44 H 7.932862 5.979213 6.582486 4.657576 3.120406 45 H 4.431691 8.663917 12.603858 6.943634 7.931492 46 H 4.881838 7.407797 10.055030 3.920872 6.127517 47 H 6.771005 10.814735 14.443660 8.405948 9.653426 48 H 7.094600 9.859491 12.301037 6.166428 8.256687 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004656 2.252489 0.000000 9 N 7.585280 10.849533 12.931944 0.000000 10 C 3.196128 2.957058 4.400719 10.313246 0.000000 11 C 2.477243 4.453862 5.823878 10.000092 1.553948 12 C 3.552295 2.418760 3.593668 10.376151 1.543390 13 C 4.629815 3.287477 4.147083 11.734617 1.526369 14 C 2.979508 5.374465 6.881614 10.003661 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497828 4.074242 4.237532 12.850919 2.558710 17 C 5.430625 3.615933 4.528897 12.091668 2.539367 18 C 1.375108 6.043205 7.790770 6.845652 4.381683 19 C 6.820589 4.963912 4.700950 14.136320 3.846560 20 C 6.765708 4.583530 4.966758 13.437989 3.828483 21 C 6.058537 2.197211 1.319333 12.410363 3.519471 22 C 2.308199 6.444266 7.888273 7.757175 4.737672 23 C 7.342038 5.152946 5.027514 14.378003 4.311168 24 C 2.445796 6.799587 8.708872 5.379373 5.489847 25 C 6.488028 1.320565 1.351530 11.993198 4.057532 26 C 3.731521 7.950543 9.767525 4.820270 6.767904 27 C 2.814649 6.664912 8.758797 4.822745 5.556607 28 C 4.861066 8.834299 10.739956 3.501491 7.865023 29 C 4.195753 7.693119 9.828246 3.503690 6.846297 30 C 5.051554 8.723326 10.772327 2.586546 7.903945 31 C 6.444538 9.869341 11.942995 1.159134 9.221509 32 H 3.318407 4.921457 5.907279 10.901196 2.133795 33 H 2.983585 2.711940 4.198174 9.398777 2.148315 34 H 3.948000 3.294560 3.911826 10.978543 2.193775 35 H 2.718303 5.308204 7.079378 9.188236 2.805300 36 H 4.009939 5.448551 6.768672 10.944001 2.747712 37 H 3.225482 6.382627 7.832362 10.058929 3.485065 38 H 3.771866 2.024620 4.126166 9.658188 1.926766 39 H 5.186272 3.568071 4.906332 11.371178 2.703085 40 H 7.562350 5.763743 5.177800 14.987345 4.705402 41 H 7.497674 5.195363 5.611249 13.830284 4.698548 42 H 6.360669 3.221403 2.146714 12.972836 3.912056 43 H 3.347149 7.273256 8.611674 7.729907 5.745992 44 H 7.220646 2.096426 2.142850 12.235933 4.891905 45 H 4.092253 8.317195 9.970103 5.620736 7.052058 46 H 2.429822 5.952192 8.106590 5.641594 4.783898 47 H 5.825497 9.764325 11.602613 3.480166 8.838629 48 H 4.822834 7.866932 10.067227 3.484238 7.180175 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064033 1.389536 3.858310 4.479688 17 C 3.531867 3.652838 1.392085 3.569156 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369293 2.442852 4.869311 5.811211 20 C 4.705960 4.807709 2.431211 4.633199 6.121450 21 C 4.792490 2.524273 3.430219 5.995455 5.367906 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048238 5.069986 2.784825 5.167894 6.493155 24 C 4.915216 5.508045 6.981460 5.285543 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151605 26 C 6.145260 6.625466 8.270998 6.570158 4.715963 27 C 5.181856 5.786546 6.988434 5.293004 4.101436 28 C 7.329150 7.760183 9.367131 7.627590 5.958359 29 C 6.539213 7.055014 8.251927 6.554676 5.483143 30 C 7.503372 7.952802 9.363885 7.625712 6.284007 31 C 8.874731 9.279139 10.659606 8.923507 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157845 2.616018 34 H 2.714709 1.085759 2.893528 4.194756 3.000037 35 H 2.150169 4.148586 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421216 2.687093 3.747318 3.731811 39 H 3.705780 3.898970 2.123131 3.542348 4.879642 40 H 5.157657 5.039497 3.415598 5.665199 6.461242 41 H 5.579978 5.722164 3.413908 5.319236 6.970770 42 H 4.941489 2.860346 3.750655 6.231083 5.504984 43 H 4.934606 5.319153 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007646 45 H 6.334620 6.780226 8.538496 6.894181 4.845172 46 H 4.521984 5.207509 6.144313 4.512506 3.688532 47 H 8.268991 8.651641 10.348436 8.608253 6.854202 48 H 6.997462 7.504608 8.500737 6.866494 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608851 6.740131 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077299 2.420073 0.000000 21 C 3.401706 4.188881 6.810070 4.132189 4.811315 22 C 6.622010 7.215992 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707098 1.466546 9.218334 9.076053 25 C 4.522070 4.152409 7.324298 5.119990 4.785254 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062436 7.476684 2.472041 9.353526 8.844227 28 C 10.269840 10.044235 3.769026 11.621620 11.421969 29 C 9.376116 8.636383 3.748345 10.648617 9.991165 30 C 10.406898 9.859899 4.259134 11.720175 11.229656 31 C 11.747958 11.072208 5.686526 13.045302 12.430070 32 H 2.760758 3.816051 4.307098 3.974603 4.780511 33 H 4.116627 4.454892 3.600489 5.440115 5.705877 34 H 2.947705 4.203571 4.620000 4.235614 5.206031 35 H 4.577521 3.790577 4.033220 5.596527 4.954525 36 H 3.410563 2.925400 5.315526 4.185844 3.783052 37 H 4.577641 4.560710 4.306409 5.530253 5.511775 38 H 3.955554 2.861755 4.878234 5.004389 4.169969 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627495 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390064 1.079579 42 H 3.337454 4.694723 7.037920 4.003432 5.209358 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391179 4.668304 8.064579 5.860716 5.183907 45 H 9.207925 9.454706 2.733980 10.574562 10.798422 46 H 7.297915 6.518252 2.654315 8.542081 7.872322 47 H 11.200141 11.071680 4.642962 12.561960 12.449133 48 H 9.711844 8.716072 4.613208 10.926798 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855560 2.533940 9.729631 0.000000 25 C 2.084465 7.646400 5.213779 8.082008 0.000000 26 C 8.894186 3.025433 11.029767 1.398348 9.194422 27 C 8.061300 3.762843 9.671645 1.398261 7.945330 28 C 9.963827 4.404581 12.121820 2.416876 10.058859 29 C 9.225554 4.943087 10.895411 2.416971 8.927042 30 C 10.118793 5.206623 12.066165 2.792830 9.941425 31 C 11.367635 6.610790 13.329284 4.220241 11.045768 32 H 4.770653 4.224788 4.817994 5.677295 5.910542 33 H 3.242814 3.771060 6.090846 4.616630 3.878311 34 H 2.644687 4.384656 5.191432 5.897534 4.125513 35 H 6.310059 4.835075 5.723786 4.810862 6.487525 36 H 5.977612 5.788434 4.313068 6.336926 6.423138 37 H 6.866266 4.695707 5.916852 5.335829 7.509460 38 H 3.744257 5.583462 5.056316 5.568230 3.225020 39 H 4.677011 7.180480 3.364923 7.309977 4.235180 40 H 4.579953 8.490242 2.155678 9.945886 5.813354 41 H 5.646068 9.351301 2.135780 9.736806 5.299501 42 H 1.077184 6.804312 4.890066 8.198326 3.140979 43 H 7.494799 1.076210 9.760311 2.939980 8.429557 44 H 3.124942 8.495850 5.741654 8.693345 1.076915 45 H 9.011467 2.729678 11.279778 2.155525 9.532001 46 H 7.459870 4.019054 8.763169 2.137852 7.239012 47 H 10.810595 5.065863 13.112110 3.397103 10.963996 48 H 9.577572 5.880651 11.040676 3.397268 9.060413 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683071 4.930810 6.780145 6.161269 6.991090 34 H 6.904071 6.389498 8.132982 7.699865 8.489129 35 H 6.154069 4.566857 7.078235 5.745403 6.907986 36 H 7.641029 6.261817 8.679114 7.487941 8.616834 37 H 6.509842 5.479149 7.585261 6.717511 7.680361 38 H 6.877192 5.237898 7.731418 6.311387 7.489385 39 H 8.691695 6.901278 9.567389 7.968592 9.250515 40 H 11.114510 10.187378 12.340974 11.509890 12.527413 41 H 11.112880 9.373151 12.032937 10.440327 11.731622 42 H 9.171241 8.561789 10.321325 9.782317 10.604325 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808540 8.415129 10.570419 9.286732 10.334976 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306399 3.327112 0.000000 34 H 9.856675 2.570084 1.773806 0.000000 35 H 8.143561 3.051623 4.220267 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521311 1.771463 37 H 8.978663 2.481899 4.887174 4.824644 1.768657 38 H 8.657693 4.021543 2.529933 3.476782 3.440753 39 H 10.394496 4.259545 4.486746 4.652164 3.443395 40 H 13.879114 4.514131 6.118354 4.702426 6.482708 41 H 12.867561 5.747762 6.554958 6.208624 5.499039 42 H 11.900083 4.686923 3.637227 2.543452 6.701525 43 H 6.622182 5.159573 4.588956 5.145645 5.893026 44 H 11.350323 6.844940 4.764527 5.173377 7.097587 45 H 4.571778 6.839147 5.867987 6.892922 6.635773 46 H 4.588670 5.532925 4.465401 5.913564 3.687790 47 H 2.665194 8.940580 7.656430 8.957677 8.102577 48 H 2.666931 8.006110 6.663989 8.250472 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028813 4.587620 2.402014 0.000000 40 H 5.014958 6.205169 5.974230 4.938198 0.000000 41 H 4.424295 6.190691 4.727869 2.497203 4.284116 42 H 6.213499 6.991143 4.555045 5.339321 4.215648 43 H 6.831301 5.669611 6.558449 8.232411 9.326656 44 H 7.099121 8.263962 3.743660 4.595573 6.582395 45 H 7.974339 6.750570 7.385410 9.197518 11.157814 46 H 5.407398 4.835870 4.356405 5.888401 9.426287 47 H 9.672783 8.510440 8.749162 10.620538 13.244716 48 H 7.710276 7.102981 6.418279 7.943944 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129893 0.000000 43 H 10.389995 7.450777 0.000000 44 H 5.499782 4.153195 9.282437 0.000000 45 H 11.556348 9.167827 2.261203 10.224044 0.000000 46 H 8.355383 8.021497 4.768569 7.681420 4.279781 47 H 13.081438 11.122966 4.704109 11.483407 2.451530 48 H 10.377526 10.221787 6.322813 9.308856 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693035907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294706521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3044 1955. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2855 1256. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000288 -0.000003346 -0.000001750 2 9 0.000000166 -0.000003819 -0.000001282 3 9 0.000000485 -0.000000403 -0.000001636 4 8 -0.000000082 0.000001403 0.000000548 5 7 -0.000000746 -0.000001961 0.000002879 6 7 0.000000707 0.000000345 -0.000001105 7 7 -0.000000985 -0.000000141 0.000003832 8 7 -0.000001171 -0.000002426 0.000004952 9 7 -0.000000099 0.000005693 0.000001825 10 6 0.000000120 -0.000000320 -0.000000316 11 6 0.000000377 -0.000000713 -0.000002257 12 6 -0.000000381 -0.000001994 0.000001199 13 6 0.000000231 -0.000000385 -0.000000588 14 6 0.000000937 0.000001020 -0.000003498 15 6 0.000000588 -0.000001168 -0.000001926 16 6 0.000000081 -0.000002130 -0.000001174 17 6 0.000000062 0.000001325 -0.000000553 18 6 0.000000000 -0.000000496 -0.000001122 19 6 0.000000238 -0.000002135 -0.000001607 20 6 0.000000239 0.000001321 -0.000000701 21 6 -0.000001222 -0.000003198 0.000003368 22 6 0.000000389 -0.000002628 -0.000001653 23 6 0.000000320 -0.000000395 -0.000001336 24 6 0.000000117 0.000000732 -0.000000336 25 6 -0.000001486 -0.000000821 0.000005056 26 6 -0.000000051 0.000000055 -0.000000394 27 6 0.000000078 0.000002681 0.000000225 28 6 -0.000000018 0.000001333 0.000000268 29 6 -0.000000014 0.000003962 0.000000726 30 6 0.000000054 0.000003326 0.000000723 31 6 -0.000000416 0.000004513 0.000001540 32 1 0.000000585 -0.000002037 -0.000002738 33 1 -0.000000467 -0.000001698 0.000001709 34 1 -0.000000315 -0.000003518 0.000000649 35 1 0.000000834 0.000002368 -0.000002783 36 1 0.000000991 0.000001357 -0.000003697 37 1 0.000001274 0.000000744 -0.000004797 38 1 -0.000000411 0.000001512 0.000001907 39 1 0.000000133 0.000002639 0.000000029 40 1 0.000000358 -0.000003494 -0.000001972 41 1 0.000000290 0.000002660 -0.000000576 42 1 -0.000000906 -0.000004661 0.000002775 43 1 0.000000124 -0.000003525 -0.000001356 44 1 -0.000001557 0.000000329 0.000006190 45 1 0.000000141 -0.000001418 -0.000000761 46 1 0.000000201 0.000003215 0.000000068 47 1 -0.000000045 0.000000808 0.000000336 48 1 -0.000000035 0.000005490 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001976 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 0.000000061 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= -1.77D-11 DEPred=-3.00D-11 R= 5.91D-01 Trust test= 5.91D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.39181960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86664 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10872 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 -0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13503 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87139 D6 -0.79459 0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32970 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 0.00001 -1.01599 D11 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0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000043 0.000004 NO Predicted change in Energy=-1.971257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735223 -1.591651 2.605002 2 9 0 -3.552933 -0.920412 1.743612 3 9 0 -6.929938 -0.948408 -1.487189 4 8 0 -0.781898 0.294370 -1.226519 5 7 0 -2.161018 1.985837 0.795392 6 7 0 1.557116 -1.052908 0.243446 7 7 0 -1.950171 2.721863 -0.316339 8 7 0 -3.767363 3.465835 0.787303 9 7 0 8.635584 0.817492 -1.739818 10 6 0 -1.499670 -0.194239 -0.122523 11 6 0 -0.867846 -1.558440 0.270552 12 6 0 -1.360693 0.809223 1.041866 13 6 0 -2.968095 -0.399487 -0.485017 14 6 0 -0.773121 -2.485120 -0.938199 15 6 0 0.485772 -1.379713 0.890913 16 6 0 -3.928622 -0.755475 0.453850 17 6 0 -3.409849 -0.237419 -1.795165 18 6 0 2.648434 -0.944569 1.073029 19 6 0 -5.262028 -0.945792 0.152910 20 6 0 -4.739072 -0.419211 -2.150562 21 6 0 -3.254238 2.433140 1.428305 22 6 0 2.387828 -1.199284 2.391997 23 6 0 -5.642927 -0.770310 -1.165471 24 6 0 3.942538 -0.573194 0.491541 25 6 0 -2.938395 3.596704 -0.272093 26 6 0 5.117094 -0.566094 1.250319 27 6 0 4.007901 -0.215384 -0.858582 28 6 0 6.324075 -0.208126 0.682057 29 6 0 5.210698 0.143394 -1.437194 30 6 0 6.377848 0.149799 -0.668823 31 6 0 7.623573 0.518391 -1.260274 32 1 0 -1.528134 -1.995599 1.020882 33 1 0 -0.314356 1.100767 1.115719 34 1 0 -1.681909 0.381195 1.986580 35 1 0 -0.089574 -2.061852 -1.669575 36 1 0 -1.750894 -2.614225 -1.399424 37 1 0 -0.400425 -3.461599 -0.634091 38 1 0 -1.004129 1.236079 -1.314601 39 1 0 -2.679885 0.031704 -2.543826 40 1 0 -5.973355 -1.216709 0.917434 41 1 0 -5.075855 -0.292672 -3.168431 42 1 0 -3.625237 1.984756 2.334748 43 1 0 3.061749 -1.176739 3.230777 44 1 0 -3.056476 4.353946 -1.028656 45 1 0 5.093251 -0.849910 2.293089 46 1 0 3.098754 -0.222666 -1.441221 47 1 0 7.227971 -0.206572 1.273732 48 1 0 5.254297 0.420098 -2.480679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425024 0.000000 3 F 8.712891 4.673652 0.000000 4 O 4.532029 4.239813 6.277806 0.000000 5 N 4.945838 3.358992 6.046699 2.975090 0.000000 6 N 2.557870 5.327350 8.662338 3.073587 4.833543 7 N 5.861056 4.480894 6.296020 2.843592 1.349866 8 N 7.011096 4.494404 5.887337 4.798611 2.184217 9 N 9.332585 12.795099 15.667410 9.445957 11.151634 10 C 3.793006 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128367 6.341195 2.383593 3.809153 12 C 3.549711 2.879237 6.364109 2.397009 1.444192 13 C 4.968303 2.362242 4.123332 2.410544 2.824994 14 C 3.953183 4.167466 6.369402 2.794417 4.992099 15 C 1.745062 4.153215 7.799626 2.982124 4.282703 16 C 5.203661 1.353452 3.579491 3.718560 3.279613 17 C 6.194920 3.606923 3.604356 2.740855 3.635028 18 C 2.534962 6.237565 9.914633 4.311620 5.638722 19 C 6.511290 2.334948 2.339200 4.848958 4.315494 20 C 7.345605 4.101551 2.349470 4.125807 4.594482 21 C 5.787863 3.381560 5.783230 4.211282 1.340071 22 C 1.711849 5.982543 10.096128 5.037045 5.778074 23 C 7.454653 3.585159 1.338515 4.976633 4.854381 24 C 3.973770 7.607255 11.057437 5.101440 6.625283 25 C 6.977978 4.984482 6.169839 4.057933 2.082963 26 C 4.699758 8.691274 12.360061 6.455480 7.725945 27 C 4.959934 8.027122 10.980382 4.830879 6.755484 28 C 6.070184 9.959395 13.450744 7.374959 8.764881 29 C 6.275317 9.383519 12.189732 5.998198 7.919674 30 C 6.752021 10.275485 13.378077 7.182888 8.855913 31 C 8.175696 11.662237 14.629001 8.408523 10.105315 32 H 2.792022 2.403784 6.047026 3.294182 4.037724 33 H 3.250953 3.868824 7.398661 2.520903 2.072708 34 H 3.180738 2.292148 6.432474 3.337899 2.055079 35 H 4.378743 4.994756 6.932792 2.495474 5.172111 36 H 4.823054 3.999377 5.441062 3.070631 5.113315 37 H 3.908724 4.695679 7.048294 3.821491 5.900650 38 H 5.136603 4.527640 6.317989 0.971577 2.520436 39 H 6.388166 4.477819 4.487767 2.325220 3.903618 40 H 6.927733 2.574646 2.601778 5.816453 4.980472 41 H 8.293883 5.180879 2.587313 4.749075 5.422155 42 H 5.646002 2.965581 5.842234 4.860515 2.124512 43 H 2.444682 6.784643 11.051930 6.066735 6.573452 44 H 7.932879 5.979196 6.582471 4.657576 3.120406 45 H 4.431691 8.663913 12.603860 6.943658 7.931518 46 H 4.881836 7.407763 10.055023 3.920827 6.127408 47 H 6.771005 10.814724 14.443664 8.405962 9.653424 48 H 7.094598 9.859457 12.301034 6.166390 8.256578 6 7 8 9 10 6 N 0.000000 7 N 5.182983 0.000000 8 N 7.004633 2.252489 0.000000 9 N 7.585278 10.849476 12.931866 0.000000 10 C 3.196120 2.957054 4.400722 10.313226 0.000000 11 C 2.477244 4.453859 5.823879 10.000091 1.553948 12 C 3.552269 2.418760 3.593668 10.376097 1.543390 13 C 4.629811 3.287468 4.147088 11.734604 1.526369 14 C 2.979516 5.374460 6.881620 10.003678 2.537979 15 C 1.293751 4.920793 6.448195 8.841261 2.524754 16 C 5.497823 4.074229 4.237529 12.850902 2.558710 17 C 5.430626 3.615928 4.528912 12.091665 2.539366 18 C 1.375107 6.043197 7.790747 6.845651 4.381678 19 C 6.820586 4.963898 4.700950 14.136308 3.846561 20 C 6.765710 4.583524 4.966774 13.437990 3.828483 21 C 6.058511 2.197211 1.319333 12.410286 3.519474 22 C 2.308199 6.444278 7.888266 7.757173 4.737675 23 C 7.342038 5.152935 5.027522 14.377999 4.311168 24 C 2.445796 6.799566 8.708835 5.379373 5.489837 25 C 6.488011 1.320565 1.351530 11.993133 4.057530 26 C 3.731518 7.950554 9.767518 4.820271 6.767905 27 C 2.814651 6.664838 8.758712 4.822744 5.556579 28 C 4.861064 8.834296 10.739934 3.501492 7.865019 29 C 4.195754 7.693040 9.828152 3.503689 6.846269 30 C 5.051553 8.723282 10.772265 2.586546 7.903929 31 C 6.444537 9.869289 11.942923 1.159134 9.221490 32 H 3.318409 4.921455 5.907280 10.901197 2.133795 33 H 2.983552 2.711942 4.198173 9.398711 2.148314 34 H 3.947968 3.294561 3.911826 10.978482 2.193775 35 H 2.718309 5.308201 7.079385 9.188251 2.805302 36 H 4.009945 5.448543 6.768682 10.944016 2.747712 37 H 3.225497 6.382623 7.832366 10.058962 3.485065 38 H 3.771863 2.024617 4.126169 9.658163 1.926765 39 H 5.186274 3.568072 4.906351 11.371180 2.703085 40 H 7.562346 5.763728 5.177794 14.987330 4.705402 41 H 7.497677 5.195359 5.611270 13.830292 4.698547 42 H 6.360639 3.221403 2.146714 12.972753 3.912062 43 H 3.347148 7.273271 8.611667 7.729904 5.745995 44 H 7.220633 2.096426 2.142850 12.235871 4.891903 45 H 4.092248 8.317239 9.970131 5.620737 7.052070 46 H 2.429825 5.952080 8.106474 5.641594 4.783856 47 H 5.825494 9.764341 11.602610 3.480167 8.838631 48 H 4.822836 7.866819 10.067103 3.484236 7.180138 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525094 0.000000 14 C 1.526037 3.888264 3.061560 0.000000 15 C 1.499691 2.867693 3.844896 2.480401 0.000000 16 C 3.169653 3.064034 1.389536 3.858323 4.479685 17 C 3.531864 3.652842 1.392085 3.569158 4.867825 18 C 3.658555 4.376054 5.854060 4.257390 2.213508 19 C 4.438244 4.369295 2.442852 4.869326 5.811208 20 C 4.705957 4.807713 2.431211 4.633204 6.121449 21 C 4.792491 2.524273 3.430227 5.995462 5.367897 22 C 3.902427 4.461879 6.132112 4.768142 2.429737 23 C 5.048238 5.069989 2.784825 5.167904 6.493153 24 C 4.915215 5.508012 6.981454 5.285552 3.572002 25 C 5.581859 3.462035 4.001970 6.490046 6.151604 26 C 6.145258 6.625456 8.270999 6.570152 4.715960 27 C 5.181858 5.786477 6.988416 5.293034 4.101437 28 C 7.329148 7.760162 9.367129 7.627589 5.958357 29 C 6.539215 7.054944 8.251910 6.554705 5.483143 30 C 7.503371 7.952754 9.363874 7.625727 6.284006 31 C 8.874731 9.279087 10.659594 8.923524 7.692763 32 H 1.090909 2.809894 2.624651 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157840 2.616013 34 H 2.714707 1.085759 2.893533 4.194757 3.000021 35 H 2.150168 4.148582 3.528812 1.086877 2.711538 36 H 2.164088 4.222814 2.687524 1.088777 3.431084 37 H 2.158443 4.687309 3.998960 1.088529 2.728596 38 H 3.215684 2.421215 2.687089 3.747314 3.731819 39 H 3.705775 3.898974 2.123131 3.542342 4.879643 40 H 5.157660 5.039498 3.415598 5.665216 6.461238 41 H 5.579974 5.722168 3.413909 5.319237 6.970770 42 H 4.941492 2.860346 3.750670 6.231094 5.504971 43 H 4.934606 5.319150 7.125325 5.813643 3.485945 44 H 6.436952 4.441599 4.785235 7.210736 7.007647 45 H 6.334615 6.780241 8.538504 6.894161 4.845167 46 H 4.521988 5.207416 6.144286 4.512554 3.688534 47 H 8.268989 8.651633 10.348439 8.608246 6.854200 48 H 6.997465 7.504521 8.500713 6.866535 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608843 6.740133 0.000000 19 C 1.380129 2.779812 7.963794 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188898 6.810043 4.132195 4.811333 22 C 6.622003 7.215994 1.368383 7.974840 8.487407 23 C 2.358232 2.380572 8.589988 1.383476 1.382255 24 C 7.873361 7.707099 1.466545 9.218326 9.076055 25 C 4.522058 4.152411 7.324287 5.119977 4.785254 26 C 9.082687 9.060450 2.503789 10.443880 10.427443 27 C 8.062417 7.476676 2.472041 9.353512 8.844224 28 C 10.269833 10.044241 3.769025 11.621615 11.421975 29 C 9.376096 8.636376 3.748344 10.648602 9.991163 30 C 10.406884 9.859898 4.259134 11.720165 11.229659 31 C 11.747943 11.072207 5.686525 13.045291 12.430073 32 H 2.760756 3.816041 4.307098 3.974599 4.780500 33 H 4.116628 4.454892 3.600465 5.440116 5.705878 34 H 2.947711 4.203577 4.619967 4.235621 5.206039 35 H 4.577537 3.790588 4.033223 5.596545 4.954538 36 H 3.410583 2.925398 5.315529 4.185866 3.783056 37 H 4.577652 4.560709 4.306418 5.530265 5.511776 38 H 3.955549 2.861752 4.878240 5.004383 4.169966 39 H 3.341415 1.079707 6.513504 3.859448 2.144349 40 H 2.146760 3.858596 8.627486 1.078833 3.401773 41 H 3.827695 2.159743 8.836266 3.390064 1.079579 42 H 3.337467 4.694745 7.037885 4.003450 5.209385 43 H 7.533530 8.247666 2.209210 8.877604 9.507127 44 H 5.391164 4.668302 8.064573 5.860698 5.183901 45 H 9.207926 9.454717 2.733978 10.574562 10.798431 46 H 7.297890 6.518237 2.654314 8.542063 7.872313 47 H 11.200137 11.071690 4.642961 12.561957 12.449142 48 H 9.711819 8.716059 4.613207 10.926780 10.033985 21 22 23 24 25 21 C 0.000000 22 C 6.779094 0.000000 23 C 4.763990 8.793897 0.000000 24 C 7.855518 2.533939 9.729629 0.000000 25 C 2.084465 7.646407 5.213772 8.081982 0.000000 26 C 8.894171 3.025433 11.029768 1.398347 9.194429 27 C 8.061216 3.762840 9.671638 1.398261 7.945251 28 C 9.963798 4.404581 12.121821 2.416876 10.058852 29 C 9.225463 4.943085 10.895405 2.416971 8.926955 30 C 10.118729 5.206621 12.066162 2.792829 9.941375 31 C 11.367563 6.610788 13.329281 4.220240 11.045709 32 H 4.770656 4.224788 4.817987 5.677296 5.910539 33 H 3.242813 3.771064 6.090847 4.616589 3.878312 34 H 2.644687 4.384637 5.191440 5.897492 4.125514 35 H 6.310065 4.835072 5.723803 4.810869 6.487526 36 H 5.977625 5.788433 4.313082 6.336933 6.423136 37 H 6.866271 4.695704 5.916859 5.335847 7.509459 38 H 3.744260 5.583479 5.056311 5.568226 3.225020 39 H 4.677029 7.180487 3.364922 7.309983 4.235189 40 H 4.579955 8.490231 2.155678 9.945875 5.813338 41 H 5.646089 9.351303 2.135780 9.736812 5.299505 42 H 1.077184 6.804288 4.890091 8.198277 3.140979 43 H 7.494786 1.076210 9.760305 2.939978 8.429566 44 H 3.124942 8.495862 5.741641 8.693326 1.076915 45 H 9.011484 2.729681 11.279782 2.155524 9.532045 46 H 7.459759 4.019050 8.763158 2.137852 7.238896 47 H 10.810583 5.065864 13.112114 3.397102 10.964009 48 H 9.577456 5.880647 11.040667 3.397268 9.060292 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801115 6.111401 8.060214 7.485271 8.364351 33 H 5.683062 4.930722 6.780121 6.161181 6.991031 34 H 6.904048 6.389428 8.132950 7.699793 8.489075 35 H 6.154061 4.566887 7.078232 5.745432 6.907999 36 H 7.641023 6.261842 8.679113 7.487967 8.616847 37 H 6.509836 5.479201 7.585265 6.717563 7.680390 38 H 6.877210 5.237857 7.731427 6.311344 7.489367 39 H 8.691707 6.901274 9.567400 7.968589 9.250519 40 H 11.114502 10.187362 12.340966 11.509874 12.527400 41 H 11.112890 9.373153 12.032947 10.440331 11.731629 42 H 9.171214 8.561703 10.321285 9.782224 10.604254 43 H 2.918825 4.306073 4.251700 5.305722 5.288014 44 H 9.808556 8.415053 10.570420 9.286647 10.334931 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306336 3.327121 0.000000 34 H 9.856616 2.570091 1.773806 0.000000 35 H 8.143575 3.051623 4.220255 4.676695 0.000000 36 H 9.885002 2.508027 4.710706 4.521319 1.771463 37 H 8.978695 2.481898 4.887170 4.824643 1.768657 38 H 8.657671 4.021543 2.529931 3.476782 3.440751 39 H 10.394499 4.259534 4.486746 4.652169 3.443400 40 H 13.879100 4.514129 6.118356 4.702433 6.482728 41 H 12.867570 5.747750 6.554959 6.208632 5.499051 42 H 11.900005 4.686930 3.637224 2.543453 6.701533 43 H 6.622178 5.159572 4.588964 5.145627 5.893022 44 H 11.350268 6.844936 4.764529 5.173377 7.097588 45 H 4.571779 6.839141 5.868011 6.892921 6.635751 46 H 4.588670 5.532931 4.465281 5.913477 3.687843 47 H 2.665194 8.940577 7.656423 8.957656 8.102567 48 H 2.666930 8.006115 6.663879 8.250386 5.947683 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922971 4.784949 0.000000 39 H 3.028799 4.587613 2.402014 0.000000 40 H 5.014984 6.205184 5.974224 4.938198 0.000000 41 H 4.424293 6.190688 4.727866 2.497203 4.284115 42 H 6.213520 6.991151 4.555049 5.339343 4.215663 43 H 6.831299 5.669606 6.558469 8.232419 9.326642 44 H 7.099115 8.263960 3.743659 4.595578 6.582374 45 H 7.974320 6.750539 7.385447 9.197534 11.157810 46 H 5.407438 4.835949 4.356331 5.888388 9.426268 47 H 9.672775 8.510430 8.749183 10.620553 13.244710 48 H 7.710313 7.103052 6.418213 7.943934 11.844259 41 42 43 44 45 41 H 0.000000 42 H 6.129922 0.000000 43 H 10.389997 7.450751 0.000000 44 H 5.499781 4.153195 9.282452 0.000000 45 H 11.556359 9.167830 2.261212 10.224097 0.000000 46 H 8.355381 8.021391 4.768562 7.681305 4.279780 47 H 13.081452 11.122941 4.704111 11.483431 2.451531 48 H 10.377528 10.221674 6.322806 9.308732 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624341 0.0605090 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3703888804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3305559362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000535 -0.000003724 -0.000002333 2 9 0.000000225 -0.000003760 -0.000001542 3 9 0.000000273 -0.000000432 -0.000001720 4 8 -0.000000059 0.000001346 0.000000505 5 7 -0.000000990 -0.000001929 0.000002965 6 7 -0.000000175 0.000000066 -0.000001291 7 7 -0.000001105 -0.000000262 0.000004105 8 7 -0.000001526 -0.000002536 0.000004794 9 7 -0.000000357 0.000005602 0.000002028 10 6 0.000000065 -0.000000453 -0.000000252 11 6 0.000000581 -0.000000677 -0.000001914 12 6 -0.000000407 -0.000001960 0.000001240 13 6 -0.000000037 -0.000000503 -0.000000585 14 6 0.000000940 0.000001107 -0.000003370 15 6 0.000000179 -0.000000869 -0.000001918 16 6 0.000000414 -0.000002021 -0.000001259 17 6 0.000000297 0.000001334 -0.000000233 18 6 0.000000547 -0.000000698 -0.000000882 19 6 0.000000297 -0.000002162 -0.000001549 20 6 0.000000308 0.000001360 -0.000000846 21 6 -0.000000750 -0.000003344 0.000003288 22 6 0.000000047 -0.000002364 -0.000001093 23 6 0.000000343 -0.000000430 -0.000001114 24 6 0.000000168 0.000000734 -0.000000487 25 6 -0.000001216 -0.000000586 0.000005095 26 6 0.000000265 0.000000147 -0.000000241 27 6 0.000000135 0.000002695 -0.000000028 28 6 -0.000000016 0.000001364 0.000000217 29 6 0.000000082 0.000003964 0.000000701 30 6 -0.000000080 0.000003270 0.000000912 31 6 0.000000032 0.000004642 0.000001155 32 1 0.000000723 -0.000001979 -0.000002865 33 1 -0.000000539 -0.000001744 0.000001753 34 1 -0.000000368 -0.000003388 0.000000516 35 1 0.000000812 0.000002333 -0.000002816 36 1 0.000001025 0.000001367 -0.000003705 37 1 0.000001249 0.000000763 -0.000004841 38 1 -0.000000370 0.000001572 0.000001799 39 1 0.000000089 0.000002655 0.000000025 40 1 0.000000361 -0.000003511 -0.000001979 41 1 0.000000239 0.000002678 -0.000000648 42 1 -0.000000945 -0.000004644 0.000002746 43 1 0.000000228 -0.000003465 -0.000001288 44 1 -0.000001586 0.000000378 0.000006174 45 1 0.000000113 -0.000001389 -0.000000659 46 1 0.000000065 0.000003169 -0.000000001 47 1 -0.000000070 0.000000839 0.000000346 48 1 -0.000000038 0.000005442 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000089 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= 1.41D-11 DEPred=-1.97D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.25368303D-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= 2.07328843D-03 Quartic linear search produced a step of -0.65343. Iteration 1 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 0.00000 -0.00000 2.55088 R8 2.72913 0.00000 -0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 -0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61439 -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 0.000029 0.000004 NO Predicted change in Energy=-3.263423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591636 2.605002 2 9 0 -3.552938 -0.920435 1.743603 3 9 0 -6.929931 -0.948416 -1.487211 4 8 0 -0.781896 0.294389 -1.226504 5 7 0 -2.161035 1.985836 0.795411 6 7 0 1.557119 -1.052902 0.243444 7 7 0 -1.950178 2.721875 -0.316311 8 7 0 -3.767388 3.465826 0.787317 9 7 0 8.635597 0.817450 -1.739834 10 6 0 -1.499672 -0.194231 -0.122515 11 6 0 -0.867843 -1.558431 0.270553 12 6 0 -1.360707 0.809224 1.041882 13 6 0 -2.968094 -0.399484 -0.485018 14 6 0 -0.773116 -2.485105 -0.938202 15 6 0 0.485776 -1.379702 0.890913 16 6 0 -3.928623 -0.755487 0.453842 17 6 0 -3.409844 -0.237404 -1.795166 18 6 0 2.648438 -0.944561 1.073027 19 6 0 -5.262026 -0.945808 0.152894 20 6 0 -4.739065 -0.419199 -2.150570 21 6 0 -3.254266 2.433127 1.428315 22 6 0 2.387832 -1.199268 2.391997 23 6 0 -5.642921 -0.770313 -1.165486 24 6 0 3.942544 -0.573193 0.491537 25 6 0 -2.938408 3.596711 -0.272068 26 6 0 5.117093 -0.566055 1.250324 27 6 0 4.007914 -0.215431 -0.858599 28 6 0 6.324076 -0.208098 0.682058 29 6 0 5.210713 0.143336 -1.437215 30 6 0 6.377856 0.149778 -0.668834 31 6 0 7.623583 0.518358 -1.260289 32 1 0 -1.528128 -1.995596 1.020882 33 1 0 -0.314372 1.100772 1.115746 34 1 0 -1.681930 0.381187 1.986590 35 1 0 -0.089573 -2.061831 -1.669578 36 1 0 -1.750889 -2.614213 -1.399425 37 1 0 -0.400416 -3.461584 -0.634099 38 1 0 -1.004128 1.236099 -1.314580 39 1 0 -2.679879 0.031732 -2.543821 40 1 0 -5.973355 -1.216737 0.917413 41 1 0 -5.075845 -0.292651 -3.168439 42 1 0 -3.625273 1.984732 2.334748 43 1 0 3.061752 -1.176724 3.230776 44 1 0 -3.056483 4.353960 -1.028623 45 1 0 5.093244 -0.849829 2.293105 46 1 0 3.098772 -0.222742 -1.441245 47 1 0 7.227967 -0.206513 1.273741 48 1 0 5.254318 0.420002 -2.480709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532019 4.239812 6.277807 0.000000 5 N 4.945833 3.358999 6.046698 2.975090 0.000000 6 N 2.557870 5.327355 8.662338 3.073587 4.833557 7 N 5.861045 4.480905 6.296029 2.843594 1.349866 8 N 7.011094 4.494414 5.887332 4.798609 2.184217 9 N 9.332586 12.795115 15.667411 9.445966 11.151675 10 C 3.793002 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549706 2.879238 6.364107 2.397010 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824994 14 C 3.953186 4.167455 6.369395 2.794419 4.992098 15 C 1.745062 4.153218 7.799627 2.982119 4.282707 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194920 3.606923 3.604356 2.740856 3.635025 18 C 2.534962 6.237573 9.914635 4.311616 5.638735 19 C 6.511295 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594478 21 C 5.787863 3.381566 5.783220 4.211280 1.340071 22 C 1.711849 5.982550 10.096132 5.037037 5.778077 23 C 7.454658 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607266 11.057438 5.101441 6.625304 25 C 6.977970 4.984494 6.169846 4.057933 2.082963 26 C 4.699758 8.691280 12.360060 6.455472 7.725946 27 C 4.959936 8.027140 10.980386 4.830896 6.755536 28 C 6.070184 9.959403 13.450743 7.374954 8.764891 29 C 6.275319 9.383538 12.189735 5.998215 7.919728 30 C 6.752022 10.275500 13.378078 7.182894 8.855947 31 C 8.175697 11.662252 14.629002 8.408531 10.105353 32 H 2.792023 2.403779 6.047031 3.294182 4.037723 33 H 3.250939 3.868823 7.398660 2.520906 2.072708 34 H 3.180741 2.292146 6.432468 3.337899 2.055079 35 H 4.378746 4.994746 6.932781 2.495475 5.172111 36 H 4.823057 3.999361 5.441053 3.070637 5.113313 37 H 3.908729 4.695669 7.048289 3.821492 5.900650 38 H 5.136591 4.527643 6.317993 0.971577 2.520436 39 H 6.388165 4.477818 4.487767 2.325220 3.903612 40 H 6.927739 2.574646 2.601779 5.816453 4.980476 41 H 8.293885 5.180879 2.587313 4.749076 5.422151 42 H 5.646008 2.965582 5.842216 4.860511 2.124512 43 H 2.444682 6.784652 11.051935 6.066725 6.573454 44 H 7.932869 5.979210 6.582483 4.657577 3.120407 45 H 4.431690 8.663914 12.603859 6.943642 7.931498 46 H 4.881838 7.407786 10.055029 3.920858 6.127481 47 H 6.771005 10.814730 14.443661 8.405953 9.653423 48 H 7.094599 9.859480 12.301037 6.166416 8.256649 6 7 8 9 10 6 N 0.000000 7 N 5.182992 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585279 10.849511 12.931915 0.000000 10 C 3.196125 2.957057 4.400721 10.313239 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553947 12 C 3.552285 2.418760 3.593668 10.376132 1.543390 13 C 4.629813 3.287476 4.147086 11.734613 1.526369 14 C 2.979512 5.374464 6.881617 10.003668 2.537978 15 C 1.293751 4.920792 6.448199 8.841261 2.524754 16 C 5.497826 4.074239 4.237532 12.850913 2.558710 17 C 5.430626 3.615933 4.528903 12.091668 2.539367 18 C 1.375108 6.043201 7.790761 6.845652 4.381681 19 C 6.820588 4.963909 4.700952 14.136316 3.846561 20 C 6.765709 4.583529 4.966764 13.437991 3.828483 21 C 6.058527 2.197211 1.319333 12.410335 3.519472 22 C 2.308199 6.444271 7.888271 7.757174 4.737674 23 C 7.342038 5.152944 5.027518 14.378002 4.311168 24 C 2.445796 6.799578 8.708858 5.379373 5.489844 25 C 6.488021 1.320565 1.351530 11.993173 4.057532 26 C 3.731520 7.950544 9.767519 4.820270 6.767904 27 C 2.814650 6.664886 8.758768 4.822745 5.556597 28 C 4.861065 8.834295 10.739946 3.501491 7.865022 29 C 4.195753 7.693091 9.828213 3.503690 6.846287 30 C 5.051554 8.723309 10.772304 2.586546 7.903940 31 C 6.444537 9.869321 11.942968 1.159134 9.221502 32 H 3.318408 4.921457 5.907280 10.901197 2.133795 33 H 2.983572 2.711941 4.198174 9.398753 2.148315 34 H 3.947988 3.294560 3.911826 10.978521 2.193775 35 H 2.718306 5.308204 7.079381 9.188242 2.805301 36 H 4.009942 5.448549 6.768676 10.944007 2.747712 37 H 3.225488 6.382626 7.832364 10.058942 3.485065 38 H 3.771864 2.024619 4.126167 9.658179 1.926766 39 H 5.186273 3.568072 4.906338 11.371180 2.703085 40 H 7.562349 5.763740 5.177800 14.987340 4.705402 41 H 7.497676 5.195363 5.611257 13.830288 4.698548 42 H 6.360657 3.221403 2.146714 12.972806 3.912058 43 H 3.347148 7.273262 8.611673 7.729906 5.745994 44 H 7.220640 2.096426 2.142850 12.235909 4.891905 45 H 4.092252 8.317206 9.970109 5.620736 7.052062 46 H 2.429823 5.952155 8.106551 5.641594 4.783885 47 H 5.825496 9.764327 11.602608 3.480166 8.838629 48 H 4.822835 7.866893 10.067184 3.484237 7.180163 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526036 3.888264 3.061555 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169651 3.064034 1.389536 3.858314 4.479686 17 C 3.531866 3.652839 1.392085 3.569157 4.867825 18 C 3.658556 4.376068 5.854062 4.257388 2.213509 19 C 4.438243 4.369294 2.442852 4.869316 5.811210 20 C 4.705959 4.807710 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430222 5.995458 5.367902 22 C 3.902427 4.461882 6.132113 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508033 6.981458 5.285547 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151605 26 C 6.145260 6.625461 8.270998 6.570157 4.715962 27 C 5.181857 5.786522 6.988428 5.293015 4.101436 28 C 7.329150 7.760174 9.367130 7.627591 5.958358 29 C 6.539214 7.054990 8.251922 6.554687 5.483143 30 C 7.503372 7.952785 9.363881 7.625718 6.284007 31 C 8.874731 9.279120 10.659602 8.923514 7.692763 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893529 4.194757 3.000031 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687092 3.747317 3.731813 39 H 3.705778 3.898971 2.123131 3.542347 4.879643 40 H 5.157658 5.039497 3.415598 5.665205 6.461240 41 H 5.579977 5.722166 3.413909 5.319237 6.970770 42 H 4.941490 2.860346 3.750660 6.231087 5.504979 43 H 4.934606 5.319153 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785242 7.210738 7.007646 45 H 6.334619 6.780229 8.538499 6.894176 4.845170 46 H 4.521986 5.207478 6.144305 4.512522 3.688532 47 H 8.268991 8.651636 10.348437 8.608252 6.854201 48 H 6.997463 7.504578 8.500729 6.866508 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740132 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188886 6.810060 4.132191 4.811321 22 C 6.622008 7.215993 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873367 7.707099 1.466545 9.218331 9.076055 25 C 4.522067 4.152411 7.324293 5.119988 4.785255 26 C 9.082689 9.060446 2.503789 10.443883 10.427440 27 C 8.062430 7.476682 2.472041 9.353522 8.844227 28 C 10.269837 10.044237 3.769025 11.621618 11.421972 29 C 9.376110 8.636382 3.748344 10.648612 9.991166 30 C 10.406893 9.859900 4.259134 11.720172 11.229658 31 C 11.747953 11.072208 5.686525 13.045298 12.430072 32 H 2.760757 3.816048 4.307098 3.974601 4.780507 33 H 4.116627 4.454892 3.600480 5.440115 5.705877 34 H 2.947707 4.203572 4.619988 4.235616 5.206033 35 H 4.577527 3.790582 4.033222 5.596533 4.954530 36 H 3.410570 2.925400 5.315528 4.185852 3.783054 37 H 4.577644 4.560710 4.306413 5.530257 5.511776 38 H 3.955553 2.861755 4.878236 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337458 4.694729 7.037908 4.003438 5.209366 43 H 7.533535 8.247665 2.209210 8.877611 9.507128 44 H 5.391176 4.668305 8.064576 5.860712 5.183907 45 H 9.207925 9.454710 2.733979 10.574561 10.798426 46 H 7.297907 6.518249 2.654315 8.542076 7.872321 47 H 11.200139 11.071684 4.642961 12.561958 12.449137 48 H 9.711836 8.716069 4.613207 10.926793 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763980 8.793900 0.000000 24 C 7.855545 2.533939 9.729631 0.000000 25 C 2.084465 7.646403 5.213779 8.081998 0.000000 26 C 8.894179 3.025433 11.029767 1.398347 9.194421 27 C 8.061271 3.762842 9.671644 1.398261 7.945302 28 C 9.963814 4.404581 12.121820 2.416876 10.058853 29 C 9.225522 4.943086 10.895410 2.416971 8.927011 30 C 10.118769 5.206622 12.066165 2.792830 9.941405 31 C 11.367609 6.610789 13.329284 4.220241 11.045745 32 H 4.770654 4.224788 4.817992 5.677295 5.910541 33 H 3.242814 3.771062 6.090846 4.616615 3.878311 34 H 2.644687 4.384650 5.191434 5.897519 4.125513 35 H 6.310061 4.835074 5.723793 4.810865 6.487525 36 H 5.977616 5.788433 4.313074 6.336929 6.423138 37 H 6.866268 4.695706 5.916855 5.335836 7.509460 38 H 3.744258 5.583468 5.056315 5.568228 3.225020 39 H 4.677016 7.180484 3.364923 7.309980 4.235183 40 H 4.579954 8.490238 2.155678 9.945882 5.813351 41 H 5.646075 9.351303 2.135780 9.736809 5.299503 42 H 1.077184 6.804305 4.890073 8.198309 3.140979 43 H 7.494796 1.076210 9.760309 2.939979 8.429562 44 H 3.124942 8.495855 5.741652 8.693337 1.076915 45 H 9.011470 2.729679 11.279779 2.155525 9.532012 46 H 7.459833 4.019053 8.763166 2.137852 7.238973 47 H 10.810588 5.065863 13.112111 3.397103 10.963996 48 H 9.577533 5.880650 11.040674 3.397268 9.060371 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683066 4.930780 6.780134 6.161238 6.991069 34 H 6.904062 6.389474 8.132970 7.699840 8.489110 35 H 6.154067 4.566867 7.078235 5.745414 6.907992 36 H 7.641028 6.261826 8.679115 7.487950 8.616839 37 H 6.509842 5.479168 7.585264 6.717529 7.680372 38 H 6.877197 5.237884 7.731419 6.311372 7.489378 39 H 8.691700 6.901278 9.567394 7.968593 9.250518 40 H 11.114506 10.187373 12.340971 11.509884 12.527409 41 H 11.112884 9.373153 12.032941 10.440330 11.731626 42 H 9.171230 8.561760 10.321310 9.782284 10.604299 43 H 2.918824 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415103 10.570416 9.286702 10.334958 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306376 3.327115 0.000000 34 H 9.856654 2.570086 1.773806 0.000000 35 H 8.143567 3.051623 4.220263 4.676698 0.000000 36 H 9.884994 2.508027 4.710709 4.521314 1.771463 37 H 8.978676 2.481898 4.887172 4.824643 1.768657 38 H 8.657685 4.021543 2.529933 3.476782 3.440752 39 H 10.394498 4.259541 4.486747 4.652165 3.443398 40 H 13.879109 4.514130 6.118355 4.702428 6.482715 41 H 12.867566 5.747758 6.554959 6.208626 5.499044 42 H 11.900055 4.686925 3.637226 2.543453 6.701528 43 H 6.622180 5.159572 4.588960 5.145640 5.893024 44 H 11.350301 6.844940 4.764528 5.173377 7.097588 45 H 4.571778 6.839145 5.867992 6.892920 6.635767 46 H 4.588670 5.532927 4.465361 5.913535 3.687808 47 H 2.665194 8.940579 7.656425 8.957668 8.102575 48 H 2.666930 8.006112 6.663951 8.250443 5.947655 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922977 4.784950 0.000000 39 H 3.028809 4.587618 2.402015 0.000000 40 H 5.014967 6.205174 5.974229 4.938198 0.000000 41 H 4.424295 6.190691 4.727869 2.497203 4.284116 42 H 6.213506 6.991146 4.555046 5.339327 4.215653 43 H 6.831300 5.669608 6.558457 8.232415 9.326651 44 H 7.099120 8.263962 3.743660 4.595575 6.582391 45 H 7.974333 6.750562 7.385421 9.197524 11.157812 46 H 5.407412 4.835897 4.356381 5.888399 9.426282 47 H 9.672781 8.510438 8.749167 10.620544 13.244713 48 H 7.710289 7.103006 6.418257 7.943942 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129902 0.000000 43 H 10.389996 7.450770 0.000000 44 H 5.499784 4.153195 9.282443 0.000000 45 H 11.556352 9.167825 2.261205 10.224058 0.000000 46 H 8.355385 8.021462 4.768567 7.681382 4.279781 47 H 13.081444 11.122955 4.704109 11.483411 2.451530 48 H 10.377529 10.221748 6.322811 9.308813 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695966521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297637145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2241 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2329 2222. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000003481 -0.000002085 2 9 0.000000175 -0.000003793 -0.000001425 3 9 0.000000387 -0.000000418 -0.000001670 4 8 -0.000000099 0.000001454 0.000000534 5 7 -0.000000887 -0.000001920 0.000002881 6 7 0.000000270 0.000000198 -0.000001235 7 7 -0.000001003 -0.000000265 0.000003935 8 7 -0.000001405 -0.000002560 0.000004875 9 7 -0.000000284 0.000005626 0.000001924 10 6 0.000000064 -0.000000395 -0.000000252 11 6 0.000000497 -0.000000694 -0.000002088 12 6 -0.000000403 -0.000001974 0.000001216 13 6 0.000000105 -0.000000406 -0.000000592 14 6 0.000000940 0.000001047 -0.000003438 15 6 0.000000391 -0.000001082 -0.000001836 16 6 0.000000234 -0.000002078 -0.000001189 17 6 0.000000196 0.000001323 -0.000000373 18 6 0.000000264 -0.000000571 -0.000001012 19 6 0.000000314 -0.000002151 -0.000001542 20 6 0.000000258 0.000001343 -0.000000778 21 6 -0.000000966 -0.000003267 0.000003409 22 6 0.000000211 -0.000002531 -0.000001354 23 6 0.000000313 -0.000000415 -0.000001275 24 6 0.000000159 0.000000746 -0.000000401 25 6 -0.000001301 -0.000000654 0.000005085 26 6 0.000000068 0.000000081 -0.000000305 27 6 0.000000075 0.000002695 0.000000113 28 6 -0.000000031 0.000001321 0.000000380 29 6 -0.000000081 0.000003946 0.000000646 30 6 -0.000000105 0.000003272 0.000000814 31 6 0.000000086 0.000004664 0.000001280 32 1 0.000000653 -0.000002011 -0.000002814 33 1 -0.000000527 -0.000001708 0.000001717 34 1 -0.000000316 -0.000003462 0.000000575 35 1 0.000000824 0.000002349 -0.000002798 36 1 0.000001013 0.000001359 -0.000003700 37 1 0.000001264 0.000000759 -0.000004822 38 1 -0.000000390 0.000001520 0.000001851 39 1 0.000000112 0.000002655 0.000000021 40 1 0.000000350 -0.000003506 -0.000001981 41 1 0.000000269 0.000002672 -0.000000609 42 1 -0.000000923 -0.000004651 0.000002738 43 1 0.000000185 -0.000003491 -0.000001320 44 1 -0.000001569 0.000000363 0.000006168 45 1 0.000000125 -0.000001396 -0.000000719 46 1 0.000000135 0.000003182 0.000000029 47 1 -0.000000022 0.000000840 0.000000346 48 1 -0.000000017 0.000005463 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000028 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= -1.73D-11 DEPred=-3.26D-11 R= 5.30D-01 Trust test= 5.30D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.38369889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000028 0.000004 NO Predicted change in Energy=-7.258091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591618 2.605003 2 9 0 -3.552942 -0.920457 1.743595 3 9 0 -6.929925 -0.948423 -1.487230 4 8 0 -0.781896 0.294407 -1.226492 5 7 0 -2.161052 1.985835 0.795428 6 7 0 1.557123 -1.052896 0.243442 7 7 0 -1.950188 2.721886 -0.316284 8 7 0 -3.767411 3.465817 0.787332 9 7 0 8.635611 0.817407 -1.739849 10 6 0 -1.499674 -0.194223 -0.122509 11 6 0 -0.867840 -1.558423 0.270553 12 6 0 -1.360720 0.809225 1.041896 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773110 -2.485090 -0.938207 15 6 0 0.485779 -1.379692 0.890912 16 6 0 -3.928624 -0.755499 0.453834 17 6 0 -3.409841 -0.237389 -1.795166 18 6 0 2.648441 -0.944552 1.073025 19 6 0 -5.262025 -0.945824 0.152881 20 6 0 -4.739060 -0.419187 -2.150576 21 6 0 -3.254290 2.433115 1.428326 22 6 0 2.387834 -1.199251 2.391996 23 6 0 -5.642917 -0.770317 -1.165499 24 6 0 3.942549 -0.573192 0.491533 25 6 0 -2.938422 3.596716 -0.272043 26 6 0 5.117092 -0.566017 1.250330 27 6 0 4.007928 -0.215476 -0.858615 28 6 0 6.324077 -0.208071 0.682061 29 6 0 5.210728 0.143279 -1.437233 30 6 0 6.377866 0.149757 -0.668844 31 6 0 7.623595 0.518325 -1.260302 32 1 0 -1.528122 -1.995593 1.020880 33 1 0 -0.314387 1.100776 1.115769 34 1 0 -1.681948 0.381180 1.986599 35 1 0 -0.089570 -2.061810 -1.669582 36 1 0 -1.750884 -2.614200 -1.399430 37 1 0 -0.400405 -3.461569 -0.634109 38 1 0 -1.004129 1.236118 -1.314561 39 1 0 -2.679875 0.031758 -2.543816 40 1 0 -5.973354 -1.216765 0.917395 41 1 0 -5.075837 -0.292630 -3.168444 42 1 0 -3.625304 1.984710 2.334752 43 1 0 3.061754 -1.176705 3.230776 44 1 0 -3.056494 4.353972 -1.028592 45 1 0 5.093237 -0.849752 2.293121 46 1 0 3.098791 -0.222813 -1.441268 47 1 0 7.227963 -0.206459 1.273751 48 1 0 5.254340 0.419909 -2.480737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532009 4.239813 6.277808 0.000000 5 N 4.945824 3.359005 6.046697 2.975090 0.000000 6 N 2.557870 5.327361 8.662339 3.073588 4.833570 7 N 5.861032 4.480914 6.296035 2.843595 1.349866 8 N 7.011087 4.494423 5.887328 4.798607 2.184217 9 N 9.332587 12.795132 15.667415 9.445978 11.151717 10 C 3.792996 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549697 2.879240 6.364106 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410545 2.824994 14 C 3.953191 4.167446 6.369390 2.794422 4.992098 15 C 1.745063 4.153220 7.799629 2.982115 4.282710 16 C 5.203666 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237580 9.914637 4.311614 5.638745 19 C 6.511298 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594475 21 C 5.787858 3.381573 5.783213 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037029 5.778076 23 C 7.454660 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607276 11.057440 5.101443 6.625324 25 C 6.977959 4.984504 6.169851 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455465 7.725947 27 C 4.959937 8.027157 10.980391 4.830913 6.755585 28 C 6.070184 9.959411 13.450744 7.374952 8.764901 29 C 6.275320 9.383556 12.189740 5.998233 7.919781 30 C 6.752023 10.275514 13.378081 7.182903 8.855981 31 C 8.175698 11.662268 14.629005 8.408541 10.105391 32 H 2.792024 2.403774 6.047036 3.294182 4.037722 33 H 3.250922 3.868823 7.398659 2.520909 2.072708 34 H 3.180738 2.292145 6.432464 3.337900 2.055079 35 H 4.378750 4.994739 6.932772 2.495477 5.172112 36 H 4.823060 3.999348 5.441047 3.070642 5.113312 37 H 3.908738 4.695660 7.048286 3.821493 5.900650 38 H 5.136578 4.527646 6.317997 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325221 3.903606 40 H 6.927743 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422145 42 H 5.646007 2.965585 5.842202 4.860509 2.124513 43 H 2.444681 6.784658 11.051938 6.066717 6.573453 44 H 7.932856 5.979221 6.582492 4.657577 3.120407 45 H 4.431690 8.663914 12.603857 6.943628 7.931478 46 H 4.881840 7.407808 10.055036 3.920890 6.127551 47 H 6.771004 10.814734 14.443660 8.405946 9.653422 48 H 7.094601 9.859502 12.301044 6.166443 8.256719 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004660 2.252489 0.000000 9 N 7.585280 10.849549 12.931964 0.000000 10 C 3.196131 2.957060 4.400720 10.313253 0.000000 11 C 2.477244 4.453863 5.823878 10.000093 1.553947 12 C 3.552300 2.418760 3.593668 10.376165 1.543390 13 C 4.629817 3.287481 4.147084 11.734624 1.526369 14 C 2.979508 5.374467 6.881615 10.003657 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497830 4.074247 4.237536 12.850925 2.558710 17 C 5.430627 3.615935 4.528894 12.091674 2.539367 18 C 1.375108 6.043205 7.790772 6.845653 4.381684 19 C 6.820590 4.963918 4.700954 14.136326 3.846561 20 C 6.765710 4.583533 4.966756 13.437994 3.828483 21 C 6.058541 2.197211 1.319333 12.410383 3.519470 22 C 2.308199 6.444263 7.888272 7.757176 4.737672 23 C 7.342040 5.152950 5.027514 14.378008 4.311168 24 C 2.445796 6.799592 8.708879 5.379374 5.489850 25 C 6.488031 1.320565 1.351530 11.993217 4.057533 26 C 3.731521 7.950536 9.767520 4.820270 6.767903 27 C 2.814648 6.664935 8.758822 4.822746 5.556616 28 C 4.861066 8.834297 10.739957 3.501491 7.865024 29 C 4.195752 7.693143 9.828273 3.503691 6.846306 30 C 5.051555 8.723338 10.772342 2.586546 7.903951 31 C 6.444538 9.869355 11.943013 1.159134 9.221515 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983590 2.711940 4.198174 9.398793 2.148316 34 H 3.948006 3.294560 3.911826 10.978558 2.193774 35 H 2.718303 5.308207 7.079379 9.188233 2.805300 36 H 4.009939 5.448554 6.768672 10.943998 2.747712 37 H 3.225480 6.382629 7.832363 10.058921 3.485065 38 H 3.771866 2.024621 4.126166 9.658198 1.926766 39 H 5.186274 3.568070 4.906327 11.371184 2.703085 40 H 7.562351 5.763749 5.177806 14.987351 4.705402 41 H 7.497676 5.195364 5.611245 13.830289 4.698548 42 H 6.360674 3.221403 2.146713 12.972856 3.912056 43 H 3.347148 7.273253 8.611674 7.729908 5.745991 44 H 7.220648 2.096426 2.142850 12.235951 4.891907 45 H 4.092255 8.317176 9.970087 5.620736 7.052054 46 H 2.429820 5.952228 8.106626 5.641595 4.783913 47 H 5.825497 9.764316 11.602606 3.480166 8.838628 48 H 4.822833 7.866967 10.067265 3.484238 7.180188 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376080 5.854065 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869309 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995454 5.367907 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508052 6.981462 5.285542 3.572003 25 C 5.581861 3.462035 4.001978 6.490047 6.151605 26 C 6.145261 6.625465 8.270998 6.570161 4.715963 27 C 5.181856 5.786565 6.988441 5.292996 4.101436 28 C 7.329151 7.760185 9.367132 7.627592 5.958359 29 C 6.539213 7.055034 8.251935 6.554669 5.483143 30 C 7.503372 7.952814 9.363890 7.625709 6.284007 31 C 8.874732 9.279152 10.659612 8.923504 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616017 34 H 2.714709 1.085759 2.893526 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728595 38 H 3.215683 2.421215 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157656 5.039497 3.415598 5.665196 6.461242 41 H 5.579980 5.722163 3.413909 5.319239 6.970771 42 H 4.941489 2.860346 3.750652 6.231082 5.504986 43 H 4.934606 5.319153 7.125327 5.813646 3.485945 44 H 6.436955 4.441599 4.785247 7.210741 7.007645 45 H 6.334622 6.780216 8.538493 6.894190 4.845173 46 H 4.521984 5.207537 6.144324 4.512492 3.688532 47 H 8.268993 8.651639 10.348435 8.608258 6.854203 48 H 6.997462 7.504634 8.500748 6.866482 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188876 6.810074 4.132189 4.811310 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707100 1.466545 9.218336 9.076056 25 C 4.522075 4.152409 7.324299 5.119996 4.785254 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062443 7.476690 2.472041 9.353532 8.844233 28 C 10.269841 10.044236 3.769026 11.621621 11.421970 29 C 9.376124 8.636390 3.748345 10.648623 9.991172 30 C 10.406903 9.859903 4.259135 11.720179 11.229660 31 C 11.747964 11.072213 5.686526 13.045307 12.430075 32 H 2.760758 3.816054 4.307098 3.974603 4.780514 33 H 4.116627 4.454892 3.600492 5.440115 5.705876 34 H 2.947704 4.203568 4.620005 4.235613 5.206029 35 H 4.577519 3.790578 4.033221 5.596525 4.954525 36 H 3.410559 2.925403 5.315526 4.185841 3.783054 37 H 4.577637 4.560712 4.306409 5.530251 5.511777 38 H 3.955556 2.861757 4.878233 5.004391 4.169972 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858597 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337453 4.694717 7.037926 4.003429 5.209351 43 H 7.533538 8.247663 2.209210 8.877615 9.507128 44 H 5.391186 4.668306 8.064579 5.860723 5.183909 45 H 9.207922 9.454704 2.733980 10.574560 10.798421 46 H 7.297926 6.518262 2.654315 8.542090 7.872330 47 H 11.200140 11.071680 4.642962 12.561959 12.449133 48 H 9.711854 8.716082 4.613208 10.926807 10.033998 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855568 2.533940 9.729633 0.000000 25 C 2.084465 7.646398 5.213783 8.082013 0.000000 26 C 8.894184 3.025432 11.029767 1.398348 9.194415 27 C 8.061324 3.762843 9.671651 1.398261 7.945354 28 C 9.963829 4.404580 12.121821 2.416876 10.058857 29 C 9.225579 4.943088 10.895417 2.416971 8.927068 30 C 10.118808 5.206623 12.066169 2.792830 9.941438 31 C 11.367653 6.610790 13.329289 4.220241 11.045785 32 H 4.770652 4.224788 4.817996 5.677295 5.910543 33 H 3.242815 3.771058 6.090846 4.616638 3.878311 34 H 2.644687 4.384658 5.191429 5.897543 4.125513 35 H 6.310058 4.835076 5.723785 4.810861 6.487526 36 H 5.977610 5.788435 4.313068 6.336926 6.423140 37 H 6.866265 4.695709 5.916852 5.335827 7.509461 38 H 3.744256 5.583457 5.056318 5.568231 3.225020 39 H 4.677005 7.180480 3.364923 7.309980 4.235177 40 H 4.579955 8.490243 2.155678 9.945888 5.813362 41 H 5.646062 9.351302 2.135780 9.736808 5.299500 42 H 1.077184 6.804315 4.890060 8.198336 3.140979 43 H 7.494801 1.076210 9.760311 2.939980 8.429555 44 H 3.124942 8.495847 5.741660 8.693350 1.076915 45 H 9.011454 2.729677 11.279777 2.155525 9.531982 46 H 7.459903 4.019055 8.763177 2.137852 7.239049 47 H 10.810591 5.065862 13.112110 3.397103 10.963987 48 H 9.577607 5.880652 11.040684 3.397268 9.060451 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683069 4.930833 6.780147 6.161292 6.991104 34 H 6.904072 6.389516 8.132987 7.699884 8.489142 35 H 6.154073 4.566849 7.078237 5.745395 6.907984 36 H 7.641032 6.261810 8.679116 7.487935 8.616832 37 H 6.509847 5.479136 7.585264 6.717497 7.680355 38 H 6.877187 5.237912 7.731415 6.311402 7.489391 39 H 8.691695 6.901285 9.567390 7.968600 9.250520 40 H 11.114509 10.187383 12.340975 11.509896 12.527417 41 H 11.112880 9.373156 12.032938 10.440332 11.731625 42 H 9.171241 8.561812 10.321330 9.782341 10.604341 43 H 2.918822 4.306080 4.251700 5.305729 5.288018 44 H 9.808531 8.415153 10.570416 9.286759 10.334989 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306415 3.327110 0.000000 34 H 9.856688 2.570083 1.773806 0.000000 35 H 8.143558 3.051623 4.220269 4.676700 0.000000 36 H 9.884985 2.508026 4.710711 4.521310 1.771463 37 H 8.978656 2.481899 4.887174 4.824643 1.768657 38 H 8.657702 4.021543 2.529933 3.476781 3.440754 39 H 10.394501 4.259548 4.486746 4.652162 3.443399 40 H 13.879119 4.514130 6.118355 4.702424 6.482705 41 H 12.867566 5.747765 6.554958 6.208621 5.499041 42 H 11.900102 4.686922 3.637228 2.543453 6.701524 43 H 6.622182 5.159572 4.588954 5.145648 5.893027 44 H 11.350339 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839149 5.867974 6.892915 6.635781 46 H 4.588670 5.532924 4.465435 5.913589 3.687775 47 H 2.665194 8.940581 7.656427 8.957677 8.102582 48 H 2.666931 8.006108 6.664019 8.250495 5.947628 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028818 4.587625 2.402015 0.000000 40 H 5.014954 6.205165 5.974233 4.938198 0.000000 41 H 4.424299 6.190694 4.727871 2.497203 4.284116 42 H 6.213496 6.991142 4.555044 5.339314 4.215647 43 H 6.831302 5.669612 6.558445 8.232411 9.326657 44 H 7.099124 8.263964 3.743661 4.595571 6.582404 45 H 7.974346 6.750584 7.385397 9.197515 11.157812 46 H 5.407386 4.835848 4.356430 5.888412 9.426296 47 H 9.672787 8.510446 8.749156 10.620538 13.244716 48 H 7.710266 7.102961 6.418302 7.943954 11.844286 41 42 43 44 45 41 H 0.000000 42 H 6.129885 0.000000 43 H 10.389995 7.450781 0.000000 44 H 5.499783 4.153195 9.282433 0.000000 45 H 11.556347 9.167817 2.261199 10.224023 0.000000 46 H 8.355391 8.021529 4.768571 7.681458 4.279781 47 H 13.081439 11.122965 4.704107 11.483396 2.451529 48 H 10.377534 10.221820 6.322815 9.308896 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688612097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3290282771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2429 941. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000331 -0.000003339 -0.000002246 2 9 0.000000161 -0.000003809 -0.000001333 3 9 0.000000404 -0.000000417 -0.000001635 4 8 -0.000000139 0.000001587 0.000000545 5 7 -0.000000574 -0.000001906 0.000002551 6 7 0.000000188 0.000000205 -0.000001281 7 7 -0.000001153 -0.000000275 0.000003927 8 7 -0.000001437 -0.000002368 0.000004736 9 7 -0.000000270 0.000005646 0.000001877 10 6 0.000000034 -0.000000398 -0.000000168 11 6 0.000000637 -0.000000685 -0.000002066 12 6 -0.000000403 -0.000002014 0.000001252 13 6 0.000000175 -0.000000326 -0.000000731 14 6 0.000000925 0.000001039 -0.000003449 15 6 0.000000301 -0.000001216 -0.000001671 16 6 0.000000259 -0.000002087 -0.000001149 17 6 0.000000127 0.000001294 -0.000000407 18 6 0.000000376 -0.000000497 -0.000000934 19 6 0.000000254 -0.000002158 -0.000001486 20 6 0.000000296 0.000001335 -0.000000723 21 6 -0.000001086 -0.000003259 0.000003611 22 6 0.000000260 -0.000002638 -0.000001396 23 6 0.000000325 -0.000000370 -0.000001508 24 6 0.000000130 0.000000743 -0.000000400 25 6 -0.000001182 -0.000000810 0.000005132 26 6 0.000000076 0.000000062 -0.000000329 27 6 0.000000089 0.000002714 0.000000116 28 6 -0.000000003 0.000001304 0.000000366 29 6 -0.000000086 0.000003975 0.000000654 30 6 -0.000000151 0.000003264 0.000000814 31 6 0.000000072 0.000004653 0.000001373 32 1 0.000000628 -0.000002020 -0.000002824 33 1 -0.000000575 -0.000001689 0.000001690 34 1 -0.000000282 -0.000003467 0.000000588 35 1 0.000000825 0.000002345 -0.000002804 36 1 0.000001021 0.000001350 -0.000003698 37 1 0.000001271 0.000000768 -0.000004828 38 1 -0.000000390 0.000001460 0.000001862 39 1 0.000000093 0.000002636 0.000000049 40 1 0.000000314 -0.000003505 -0.000001951 41 1 0.000000286 0.000002657 -0.000000563 42 1 -0.000000961 -0.000004707 0.000002843 43 1 0.000000208 -0.000003496 -0.000001312 44 1 -0.000001578 0.000000330 0.000006192 45 1 0.000000121 -0.000001440 -0.000000729 46 1 0.000000124 0.000003215 0.000000031 47 1 -0.000000025 0.000000817 0.000000324 48 1 -0.000000018 0.000005498 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001975 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 0.000000053 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= -1.64D-11 DEPred=-7.26D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.65055326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10872 A59 2.24988 0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00001 -0.00001 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00001 -0.00001 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 0.00000 0.00000 -0.00001 -0.00001 1.32970 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 0.00001 -1.01599 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0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000050 0.000004 NO Predicted change in Energy=-2.393974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591648 2.605004 2 9 0 -3.552937 -0.920420 1.743609 3 9 0 -6.929934 -0.948409 -1.487200 4 8 0 -0.781896 0.294375 -1.226511 5 7 0 -2.161024 1.985837 0.795398 6 7 0 1.557116 -1.052907 0.243447 7 7 0 -1.950169 2.721867 -0.316330 8 7 0 -3.767371 3.465831 0.787300 9 7 0 8.635585 0.817483 -1.739828 10 6 0 -1.499670 -0.194237 -0.122518 11 6 0 -0.867845 -1.558438 0.270556 12 6 0 -1.360698 0.809223 1.041874 13 6 0 -2.968094 -0.399486 -0.485017 14 6 0 -0.773120 -2.485116 -0.938196 15 6 0 0.485773 -1.379710 0.890916 16 6 0 -3.928623 -0.755479 0.453847 17 6 0 -3.409845 -0.237414 -1.795165 18 6 0 2.648435 -0.944568 1.073030 19 6 0 -5.262027 -0.945797 0.152903 20 6 0 -4.739067 -0.419206 -2.150566 21 6 0 -3.254249 2.433136 1.428304 22 6 0 2.387830 -1.199280 2.391999 23 6 0 -5.642924 -0.770310 -1.165478 24 6 0 3.942540 -0.573194 0.491540 25 6 0 -2.938395 3.596706 -0.272088 26 6 0 5.117095 -0.566087 1.250318 27 6 0 4.007902 -0.215393 -0.858586 28 6 0 6.324076 -0.208121 0.682054 29 6 0 5.210699 0.143382 -1.437200 30 6 0 6.377849 0.149795 -0.668828 31 6 0 7.623574 0.518384 -1.260282 32 1 0 -1.528132 -1.995598 1.020886 33 1 0 -0.314363 1.100768 1.115732 34 1 0 -1.681919 0.381193 1.986585 35 1 0 -0.089575 -2.061848 -1.669572 36 1 0 -1.750893 -2.614223 -1.399420 37 1 0 -0.400423 -3.461596 -0.634089 38 1 0 -1.004126 1.236085 -1.314591 39 1 0 -2.679880 0.031713 -2.543823 40 1 0 -5.973356 -1.216718 0.917425 41 1 0 -5.075848 -0.292664 -3.168435 42 1 0 -3.625254 1.984748 2.334742 43 1 0 3.061752 -1.176734 3.230778 44 1 0 -3.056472 4.353950 -1.028649 45 1 0 5.093252 -0.849895 2.293090 46 1 0 3.098756 -0.222681 -1.441225 47 1 0 7.227972 -0.206562 1.273729 48 1 0 5.254298 0.420079 -2.480687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532025 4.239813 6.277806 0.000000 5 N 4.945839 3.358996 6.046698 2.975089 0.000000 6 N 2.557870 5.327352 8.662337 3.073585 4.833547 7 N 5.861053 4.480900 6.296025 2.843591 1.349866 8 N 7.011099 4.494408 5.887332 4.798608 2.184217 9 N 9.332586 12.795105 15.667406 9.445956 11.151645 10 C 3.793005 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128365 6.341196 2.383592 3.809153 12 C 3.549712 2.879237 6.364108 2.397009 1.444192 13 C 4.968305 2.362242 4.123332 2.410544 2.824993 14 C 3.953183 4.167461 6.369398 2.794419 4.992098 15 C 1.745062 4.153217 7.799627 2.982121 4.282705 16 C 5.203665 1.353452 3.579491 3.718560 3.279615 17 C 6.194921 3.606923 3.604356 2.740855 3.635026 18 C 2.534962 6.237570 9.914633 4.311617 5.638727 19 C 6.511295 2.334948 2.339200 4.848958 4.315495 20 C 7.345607 4.101551 2.349470 4.125807 4.594479 21 C 5.787868 3.381563 5.783223 4.211280 1.340071 22 C 1.711849 5.982549 10.096131 5.037041 5.778077 23 C 7.454657 3.585159 1.338515 4.976632 4.854380 24 C 3.973770 7.607260 11.057436 5.101438 6.625289 25 C 6.977977 4.984488 6.169843 4.057931 2.082963 26 C 4.699759 8.691279 12.360060 6.455476 7.725948 27 C 4.959935 8.027127 10.980379 4.830879 6.755495 28 C 6.070184 9.959400 13.450743 7.374955 8.764885 29 C 6.275318 9.383524 12.189729 5.998198 7.919686 30 C 6.752022 10.275491 13.378074 7.182886 8.855922 31 C 8.175697 11.662243 14.628998 8.408522 10.105325 32 H 2.792023 2.403782 6.047030 3.294182 4.037724 33 H 3.250949 3.868823 7.398660 2.520905 2.072708 34 H 3.180743 2.292147 6.432471 3.337899 2.055079 35 H 4.378743 4.994751 6.932786 2.495475 5.172110 36 H 4.823054 3.999370 5.441058 3.070635 5.113314 37 H 3.908724 4.695675 7.048292 3.821492 5.900649 38 H 5.136598 4.527642 6.317991 0.971577 2.520435 39 H 6.388166 4.477818 4.487767 2.325219 3.903614 40 H 6.927738 2.574646 2.601778 5.816453 4.980474 41 H 8.293885 5.180879 2.587313 4.749074 5.422152 42 H 5.646010 2.965581 5.842223 4.860512 2.124513 43 H 2.444682 6.784650 11.051934 6.066730 6.573455 44 H 7.932877 5.979203 6.582477 4.657574 3.120406 45 H 4.431692 8.663919 12.603861 6.943653 7.931518 46 H 4.881836 7.407767 10.055020 3.920829 6.127422 47 H 6.771006 10.814730 14.443663 8.405958 9.653427 48 H 7.094598 9.859462 12.301028 6.166392 8.256592 6 7 8 9 10 6 N 0.000000 7 N 5.182983 0.000000 8 N 7.004637 2.252489 0.000000 9 N 7.585279 10.849480 12.931877 0.000000 10 C 3.196121 2.957055 4.400720 10.313228 0.000000 11 C 2.477243 4.453860 5.823878 10.000092 1.553947 12 C 3.552275 2.418759 3.593668 10.376108 1.543390 13 C 4.629811 3.287472 4.147085 11.734604 1.526369 14 C 2.979514 5.374461 6.881617 10.003675 2.537978 15 C 1.293751 4.920792 6.448197 8.841262 2.524753 16 C 5.497824 4.074234 4.237529 12.850904 2.558710 17 C 5.430624 3.615930 4.528904 12.091661 2.539366 18 C 1.375108 6.043196 7.790753 6.845652 4.381679 19 C 6.820586 4.963904 4.700949 14.136309 3.846561 20 C 6.765708 4.583527 4.966766 13.437985 3.828483 21 C 6.058516 2.197211 1.319333 12.410300 3.519472 22 C 2.308199 6.444275 7.888271 7.757175 4.737675 23 C 7.342037 5.152940 5.027518 14.377996 4.311168 24 C 2.445796 6.799566 8.708842 5.379373 5.489838 25 C 6.488012 1.320565 1.351530 11.993138 4.057530 26 C 3.731519 7.950550 9.767522 4.820271 6.767905 27 C 2.814651 6.664844 8.758723 4.822745 5.556582 28 C 4.861064 8.834293 10.739940 3.501492 7.865020 29 C 4.195754 7.693046 9.828164 3.503690 6.846271 30 C 5.051554 8.723284 10.772274 2.586546 7.903931 31 C 6.444538 9.869293 11.942934 1.159134 9.221493 32 H 3.318408 4.921456 5.907280 10.901198 2.133795 33 H 2.983560 2.711941 4.198173 9.398725 2.148314 34 H 3.947977 3.294561 3.911826 10.978497 2.193775 35 H 2.718308 5.308201 7.079381 9.188248 2.805301 36 H 4.009944 5.448546 6.768677 10.944013 2.747712 37 H 3.225494 6.382624 7.832364 10.058957 3.485065 38 H 3.771860 2.024616 4.126165 9.658161 1.926765 39 H 5.186272 3.568071 4.906341 11.371174 2.703085 40 H 7.562347 5.763734 5.177796 14.987332 4.705402 41 H 7.497675 5.195360 5.611260 13.830284 4.698547 42 H 6.360647 3.221403 2.146714 12.972772 3.912060 43 H 3.347149 7.273267 8.611673 7.729906 5.745995 44 H 7.220632 2.096426 2.142850 12.235872 4.891903 45 H 4.092250 8.317231 9.970132 5.620738 7.052069 46 H 2.429825 5.952091 8.106487 5.641594 4.783860 47 H 5.825495 9.764336 11.602614 3.480168 8.838631 48 H 4.822836 7.866830 10.067118 3.484237 7.180142 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888264 3.061558 0.000000 15 C 1.499691 2.867695 3.844897 2.480400 0.000000 16 C 3.169653 3.064034 1.389536 3.858319 4.479686 17 C 3.531865 3.652840 1.392085 3.569157 4.867825 18 C 3.658555 4.376061 5.854061 4.257389 2.213509 19 C 4.438244 4.369294 2.442852 4.869321 5.811210 20 C 4.705958 4.807711 2.431211 4.633202 6.121449 21 C 4.792490 2.524273 3.430223 5.995459 5.367900 22 C 3.902427 4.461882 6.132114 4.768142 2.429738 23 C 5.048239 5.069988 2.784825 5.167901 6.493154 24 C 4.915215 5.508020 6.981454 5.285550 3.572003 25 C 5.581859 3.462035 4.001971 6.490045 6.151604 26 C 6.145258 6.625461 8.270999 6.570152 4.715962 27 C 5.181857 5.786489 6.988417 5.293029 4.101437 28 C 7.329149 7.760169 9.367129 7.627589 5.958358 29 C 6.539214 7.054957 8.251910 6.554701 5.483143 30 C 7.503371 7.952764 9.363874 7.625724 6.284007 31 C 8.874731 9.279098 10.659595 8.923521 7.692764 32 H 1.090909 2.809892 2.624653 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157841 2.616014 34 H 2.714708 1.085759 2.893531 4.194757 3.000027 35 H 2.150169 4.148583 3.528809 1.086877 2.711538 36 H 2.164088 4.222813 2.687521 1.088777 3.431084 37 H 2.158443 4.687310 3.998959 1.088529 2.728595 38 H 3.215684 2.421215 2.687091 3.747316 3.731815 39 H 3.705776 3.898972 2.123131 3.542344 4.879642 40 H 5.157660 5.039498 3.415598 5.665211 6.461240 41 H 5.579976 5.722167 3.413908 5.319237 6.970770 42 H 4.941491 2.860346 3.750663 6.231090 5.504976 43 H 4.934607 5.319153 7.125327 5.813643 3.485946 44 H 6.436952 4.441599 4.785238 7.210736 7.007645 45 H 6.334616 6.780243 8.538504 6.894163 4.845169 46 H 4.521987 5.207431 6.144287 4.512547 3.688533 47 H 8.268989 8.651638 10.348438 8.608246 6.854201 48 H 6.997464 7.504535 8.500713 6.866528 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608845 6.740131 0.000000 19 C 1.380129 2.779812 7.963797 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188890 6.810050 4.132192 4.811325 22 C 6.622007 7.215994 1.368383 7.974844 8.487407 23 C 2.358233 2.380572 8.589989 1.383476 1.382255 24 C 7.873363 7.707096 1.466545 9.218328 9.076053 25 C 4.522062 4.152409 7.324287 5.119982 4.785253 26 C 9.082689 9.060447 2.503789 10.443883 10.427441 27 C 8.062419 7.476673 2.472041 9.353512 8.844220 28 C 10.269835 10.044237 3.769025 11.621616 11.421972 29 C 9.376098 8.636372 3.748344 10.648602 9.991158 30 C 10.406886 9.859894 4.259134 11.720165 11.229654 31 C 11.747945 11.072203 5.686526 13.045292 12.430068 32 H 2.760758 3.816045 4.307098 3.974601 4.780504 33 H 4.116627 4.454892 3.600471 5.440115 5.705877 34 H 2.947708 4.203574 4.619978 4.235619 5.206036 35 H 4.577532 3.790584 4.033222 5.596539 4.954534 36 H 3.410577 2.925399 5.315529 4.185859 3.783055 37 H 4.577648 4.560709 4.306416 5.530262 5.511776 38 H 3.955551 2.861754 4.878236 5.004385 4.169968 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627489 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337461 4.694735 7.037897 4.003441 5.209373 43 H 7.533534 8.247666 2.209210 8.877609 9.507128 44 H 5.391169 4.668302 8.064571 5.860705 5.183903 45 H 9.207929 9.454715 2.733979 10.574565 10.798430 46 H 7.297891 6.518234 2.654315 8.542063 7.872309 47 H 11.200140 11.071686 4.642962 12.561959 12.449139 48 H 9.711821 8.716055 4.613208 10.926780 10.033979 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763983 8.793899 0.000000 24 C 7.855528 2.533940 9.729628 0.000000 25 C 2.084465 7.646406 5.213775 8.081984 0.000000 26 C 8.894179 3.025434 11.029768 1.398347 9.194427 27 C 8.061229 3.762841 9.671636 1.398261 7.945258 28 C 9.963807 4.404581 12.121820 2.416876 10.058851 29 C 9.225477 4.943086 10.895402 2.416971 8.926963 30 C 10.118741 5.206622 12.066160 2.792829 9.941378 31 C 11.367577 6.610789 13.329279 4.220241 11.045714 32 H 4.770655 4.224788 4.817990 5.677296 5.910540 33 H 3.242814 3.771064 6.090847 4.616599 3.878311 34 H 2.644687 4.384646 5.191437 5.897504 4.125514 35 H 6.310062 4.835072 5.723798 4.810867 6.487524 36 H 5.977619 5.788433 4.313078 6.336932 6.423136 37 H 6.866269 4.695704 5.916858 5.335844 7.509459 38 H 3.744257 5.583474 5.056313 5.568222 3.225018 39 H 4.677021 7.180485 3.364922 7.309978 4.235184 40 H 4.579953 8.490236 2.155679 9.945878 5.813345 41 H 5.646080 9.351303 2.135780 9.736808 5.299503 42 H 1.077185 6.804300 4.890079 8.198291 3.140979 43 H 7.494794 1.076210 9.760308 2.939979 8.429565 44 H 3.124942 8.495859 5.741646 8.693324 1.076915 45 H 9.011489 2.729681 11.279783 2.155525 9.532039 46 H 7.459774 4.019050 8.763155 2.137852 7.238908 47 H 10.810591 5.065865 13.112113 3.397103 10.964006 48 H 9.577473 5.880649 11.040663 3.397268 9.060303 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801116 6.111401 8.060214 7.485270 8.364351 33 H 5.683067 4.930739 6.780128 6.161197 6.991044 34 H 6.904059 6.389443 8.132961 7.699808 8.489089 35 H 6.154062 4.566882 7.078232 5.745427 6.907997 36 H 7.641023 6.261837 8.679112 7.487962 8.616844 37 H 6.509836 5.479193 7.585263 6.717555 7.680385 38 H 6.877204 5.237858 7.731421 6.311345 7.489365 39 H 8.691702 6.901269 9.567394 7.968583 9.250513 40 H 11.114506 10.187364 12.340969 11.509875 12.527402 41 H 11.112886 9.373147 12.032942 10.440323 11.731623 42 H 9.171227 8.561720 10.321300 9.782241 10.604271 43 H 2.918826 4.306074 4.251702 5.305724 5.288016 44 H 9.808550 8.415058 10.570416 9.286652 10.334931 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389364 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306350 3.327118 0.000000 34 H 9.856631 2.570089 1.773806 0.000000 35 H 8.143573 3.051623 4.220259 4.676697 0.000000 36 H 9.885000 2.508027 4.710708 4.521316 1.771463 37 H 8.978690 2.481898 4.887171 4.824644 1.768657 38 H 8.657670 4.021543 2.529931 3.476781 3.440752 39 H 10.394493 4.259538 4.486746 4.652167 3.443398 40 H 13.879103 4.514131 6.118356 4.702430 6.482722 41 H 12.867563 5.747755 6.554959 6.208628 5.499047 42 H 11.900024 4.686928 3.637226 2.543453 6.701530 43 H 6.622180 5.159573 4.588963 5.145636 5.893023 44 H 11.350269 6.844938 4.764528 5.173377 7.097586 45 H 4.571779 6.839142 5.868011 6.892929 6.635753 46 H 4.588671 5.532930 4.465302 5.913493 3.687835 47 H 2.665194 8.940578 7.656428 8.957667 8.102568 48 H 2.666931 8.006114 6.663899 8.250403 5.947676 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922975 4.784950 0.000000 39 H 3.028804 4.587615 2.402015 0.000000 40 H 5.014976 6.205180 5.974227 4.938198 0.000000 41 H 4.424294 6.190690 4.727868 2.497203 4.284116 42 H 6.213512 6.991148 4.555046 5.339333 4.215656 43 H 6.831300 5.669607 6.558463 8.232417 9.326649 44 H 7.099116 8.263960 3.743657 4.595575 6.582383 45 H 7.974322 6.750543 7.385438 9.197529 11.157815 46 H 5.407432 4.835937 4.356337 5.888384 9.426269 47 H 9.672775 8.510430 8.749176 10.620547 13.244714 48 H 7.710307 7.103041 6.418217 7.943928 11.844260 41 42 43 44 45 41 H 0.000000 42 H 6.129909 0.000000 43 H 10.389997 7.450765 0.000000 44 H 5.499781 4.153195 9.282448 0.000000 45 H 11.556356 9.167840 2.261212 10.224087 0.000000 46 H 8.355375 8.021407 4.768564 7.681314 4.279781 47 H 13.081446 11.122954 4.704112 11.483423 2.451531 48 H 10.377520 10.221692 6.322808 9.308740 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891821 0.0624340 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3701966809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3303637362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2652 3. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000454 -0.000003654 -0.000001894 2 9 0.000000212 -0.000003767 -0.000001504 3 9 0.000000389 -0.000000416 -0.000001689 4 8 0.000000018 0.000001264 0.000000493 5 7 -0.000001175 -0.000001912 0.000003209 6 7 0.000000442 0.000000240 -0.000001276 7 7 -0.000000886 -0.000000248 0.000004010 8 7 -0.000001300 -0.000002640 0.000005056 9 7 -0.000000243 0.000005629 0.000001967 10 6 0.000000073 -0.000000344 -0.000000318 11 6 0.000000401 -0.000000712 -0.000002174 12 6 -0.000000408 -0.000001954 0.000001205 13 6 0.000000050 -0.000000519 -0.000000448 14 6 0.000000936 0.000001087 -0.000003438 15 6 0.000000535 -0.000000910 -0.000001864 16 6 0.000000173 -0.000002090 -0.000001245 17 6 0.000000232 0.000001340 -0.000000377 18 6 0.000000153 -0.000000679 -0.000001080 19 6 0.000000356 -0.000002137 -0.000001610 20 6 0.000000212 0.000001339 -0.000000813 21 6 -0.000000896 -0.000003282 0.000003163 22 6 0.000000148 -0.000002392 -0.000001387 23 6 0.000000313 -0.000000450 -0.000001042 24 6 0.000000144 0.000000730 -0.000000432 25 6 -0.000001487 -0.000000566 0.000004992 26 6 0.000000056 0.000000121 -0.000000307 27 6 0.000000093 0.000002647 0.000000135 28 6 -0.000000026 0.000001352 0.000000278 29 6 0.000000007 0.000003948 0.000000694 30 6 -0.000000069 0.000003283 0.000000853 31 6 -0.000000119 0.000004607 0.000001246 32 1 0.000000624 -0.000002017 -0.000002782 33 1 -0.000000441 -0.000001749 0.000001744 34 1 -0.000000355 -0.000003427 0.000000569 35 1 0.000000824 0.000002357 -0.000002789 36 1 0.000000993 0.000001366 -0.000003700 37 1 0.000001267 0.000000741 -0.000004807 38 1 -0.000000416 0.000001578 0.000001843 39 1 0.000000143 0.000002673 -0.000000015 40 1 0.000000388 -0.000003496 -0.000002016 41 1 0.000000258 0.000002681 -0.000000655 42 1 -0.000000869 -0.000004599 0.000002622 43 1 0.000000142 -0.000003497 -0.000001341 44 1 -0.000001568 0.000000387 0.000006153 45 1 0.000000128 -0.000001373 -0.000000717 46 1 0.000000153 0.000003170 0.000000047 47 1 -0.000000041 0.000000845 0.000000346 48 1 -0.000000020 0.000005442 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006153 RMS 0.000001975 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 0.000000072 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= 2.18D-11 DEPred=-2.39D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-8.73060671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42921 0.57079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 0.00000 2.49551 R13 2.49318 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0.00000 2.04035 R32 2.58587 0.00000 -0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 0.00000 -0.00000 0.00000 -0.00000 2.64283 R48 2.04153 0.00000 -0.00000 0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 0.00000 -0.00000 2.64067 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.882674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591632 2.605003 2 9 0 -3.552940 -0.920441 1.743601 3 9 0 -6.929929 -0.948417 -1.487217 4 8 0 -0.781896 0.294393 -1.226500 5 7 0 -2.161040 1.985836 0.795415 6 7 0 1.557120 -1.052901 0.243445 7 7 0 -1.950179 2.721878 -0.316304 8 7 0 -3.767394 3.465823 0.787318 9 7 0 8.635600 0.817440 -1.739840 10 6 0 -1.499672 -0.194229 -0.122513 11 6 0 -0.867842 -1.558429 0.270554 12 6 0 -1.360711 0.809224 1.041886 13 6 0 -2.968094 -0.399483 -0.485018 14 6 0 -0.773115 -2.485102 -0.938202 15 6 0 0.485776 -1.379700 0.890914 16 6 0 -3.928623 -0.755490 0.453840 17 6 0 -3.409843 -0.237400 -1.795166 18 6 0 2.648439 -0.944559 1.073027 19 6 0 -5.262026 -0.945812 0.152890 20 6 0 -4.739063 -0.419195 -2.150572 21 6 0 -3.254273 2.433124 1.428316 22 6 0 2.387832 -1.199264 2.391998 23 6 0 -5.642920 -0.770314 -1.165490 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938410 3.596712 -0.272062 26 6 0 5.117093 -0.566047 1.250325 27 6 0 4.007916 -0.215440 -0.858603 28 6 0 6.324077 -0.208093 0.682058 29 6 0 5.210715 0.143324 -1.437219 30 6 0 6.377858 0.149774 -0.668838 31 6 0 7.623586 0.518351 -1.260294 32 1 0 -1.528127 -1.995595 1.020883 33 1 0 -0.314377 1.100773 1.115753 34 1 0 -1.681936 0.381185 1.986593 35 1 0 -0.089572 -2.061827 -1.669578 36 1 0 -1.750888 -2.614210 -1.399425 37 1 0 -0.400413 -3.461581 -0.634100 38 1 0 -1.004127 1.236103 -1.314574 39 1 0 -2.679877 0.031739 -2.543819 40 1 0 -5.973355 -1.216745 0.917408 41 1 0 -5.075842 -0.292645 -3.168441 42 1 0 -3.625283 1.984726 2.334747 43 1 0 3.061753 -1.176718 3.230777 44 1 0 -3.056484 4.353963 -1.028617 45 1 0 5.093244 -0.849813 2.293107 46 1 0 3.098775 -0.222756 -1.441249 47 1 0 7.227967 -0.206503 1.273741 48 1 0 5.254321 0.419983 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532016 4.239813 6.277807 0.000000 5 N 4.945831 3.359001 6.046698 2.975089 0.000000 6 N 2.557870 5.327357 8.662338 3.073587 4.833560 7 N 5.861041 4.480908 6.296031 2.843594 1.349866 8 N 7.011093 4.494417 5.887330 4.798607 2.184217 9 N 9.332587 12.795120 15.667410 9.445968 11.151685 10 C 3.793001 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549704 2.879238 6.364107 2.397010 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824994 14 C 3.953187 4.167452 6.369394 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982117 4.282708 16 C 5.203666 1.353452 3.579491 3.718560 3.279618 17 C 6.194920 3.606923 3.604356 2.740856 3.635023 18 C 2.534962 6.237576 9.914635 4.311615 5.638738 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345608 4.101551 2.349470 4.125808 4.594477 21 C 5.787863 3.381568 5.783217 4.211279 1.340071 22 C 1.711849 5.982553 10.096133 5.037034 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607269 11.057438 5.101440 6.625309 25 C 6.977967 4.984498 6.169848 4.057932 2.082963 26 C 4.699758 8.691283 12.360060 6.455470 7.725948 27 C 4.959936 8.027144 10.980385 4.830898 6.755546 28 C 6.070184 9.959406 13.450743 7.374953 8.764894 29 C 6.275319 9.383542 12.189735 5.998217 7.919739 30 C 6.752023 10.275504 13.378078 7.182895 8.855955 31 C 8.175698 11.662257 14.629002 8.408533 10.105362 32 H 2.792023 2.403778 6.047033 3.294182 4.037723 33 H 3.250935 3.868823 7.398660 2.520907 2.072708 34 H 3.180742 2.292146 6.432467 3.337899 2.055079 35 H 4.378746 4.994744 6.932778 2.495476 5.172111 36 H 4.823057 3.999357 5.441051 3.070639 5.113313 37 H 3.908731 4.695666 7.048288 3.821493 5.900650 38 H 5.136587 4.527644 6.317995 0.971577 2.520436 39 H 6.388164 4.477818 4.487767 2.325220 3.903610 40 H 6.927741 2.574646 2.601779 5.816453 4.980477 41 H 8.293886 5.180879 2.587313 4.749075 5.422148 42 H 5.646010 2.965583 5.842210 4.860510 2.124513 43 H 2.444682 6.784654 11.051936 6.066723 6.573454 44 H 7.932866 5.979214 6.582486 4.657576 3.120407 45 H 4.431691 8.663916 12.603859 6.943638 7.931495 46 H 4.881838 7.407790 10.055029 3.920863 6.127495 47 H 6.771005 10.814732 14.443661 8.405951 9.653424 48 H 7.094599 9.859485 12.301037 6.166421 8.256664 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585280 10.849518 12.931926 0.000000 10 C 3.196126 2.957058 4.400720 10.313242 0.000000 11 C 2.477243 4.453862 5.823878 10.000092 1.553947 12 C 3.552289 2.418760 3.593668 10.376141 1.543390 13 C 4.629814 3.287477 4.147085 11.734615 1.526369 14 C 2.979511 5.374465 6.881616 10.003665 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497827 4.074242 4.237533 12.850916 2.558710 17 C 5.430626 3.615933 4.528899 12.091668 2.539367 18 C 1.375108 6.043201 7.790764 6.845653 4.381682 19 C 6.820588 4.963912 4.700952 14.136318 3.846561 20 C 6.765709 4.583531 4.966760 13.437990 3.828483 21 C 6.058530 2.197211 1.319333 12.410347 3.519471 22 C 2.308199 6.444268 7.888272 7.757176 4.737673 23 C 7.342038 5.152946 5.027516 14.378003 4.311168 24 C 2.445796 6.799580 8.708863 5.379374 5.489845 25 C 6.488023 1.320565 1.351530 11.993182 4.057532 26 C 3.731520 7.950542 9.767521 4.820271 6.767904 27 C 2.814649 6.664895 8.758779 4.822746 5.556601 28 C 4.861065 8.834295 10.739950 3.501492 7.865022 29 C 4.195753 7.693101 9.828225 3.503690 6.846291 30 C 5.051554 8.723314 10.772313 2.586546 7.903942 31 C 6.444538 9.869328 11.942978 1.159134 9.221505 32 H 3.318408 4.921458 5.907280 10.901197 2.133795 33 H 2.983577 2.711940 4.198174 9.398764 2.148315 34 H 3.947994 3.294560 3.911826 10.978532 2.193775 35 H 2.718305 5.308205 7.079380 9.188239 2.805301 36 H 4.009941 5.448550 6.768674 10.944004 2.747712 37 H 3.225486 6.382627 7.832363 10.058937 3.485065 38 H 3.771863 2.024619 4.126166 9.658181 1.926766 39 H 5.186273 3.568071 4.906333 11.371179 2.703085 40 H 7.562349 5.763743 5.177802 14.987342 4.705402 41 H 7.497675 5.195363 5.611252 13.830286 4.698548 42 H 6.360662 3.221403 2.146714 12.972820 3.912057 43 H 3.347149 7.273259 8.611674 7.729907 5.745993 44 H 7.220641 2.096426 2.142850 12.235916 4.891905 45 H 4.092253 8.317200 9.970106 5.620737 7.052060 46 H 2.429822 5.952168 8.106566 5.641595 4.783890 47 H 5.825496 9.764324 11.602610 3.480167 8.838629 48 H 4.822835 7.866907 10.067201 3.484238 7.180168 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376072 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869314 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430220 5.995456 5.367904 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508038 6.981458 5.285545 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151605 26 C 6.145260 6.625463 8.270998 6.570157 4.715963 27 C 5.181856 5.786532 6.988430 5.293010 4.101436 28 C 7.329150 7.760178 9.367130 7.627591 5.958358 29 C 6.539213 7.055000 8.251924 6.554682 5.483143 30 C 7.503372 7.952792 9.363883 7.625716 6.284007 31 C 8.874732 9.279129 10.659604 8.923511 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714708 1.085759 2.893528 4.194756 3.000034 35 H 2.150169 4.148586 3.528804 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747318 3.731811 39 H 3.705780 3.898970 2.123131 3.542349 4.879643 40 H 5.157657 5.039497 3.415598 5.665202 6.461241 41 H 5.579978 5.722164 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750656 6.231085 5.504982 43 H 4.934606 5.319154 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007645 45 H 6.334619 6.780228 8.538498 6.894178 4.845171 46 H 4.521985 5.207491 6.144307 4.512516 3.688532 47 H 8.268991 8.651638 10.348437 8.608253 6.854202 48 H 6.997463 7.504591 8.500732 6.866502 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188882 6.810064 4.132190 4.811316 22 C 6.622009 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707098 1.466545 9.218332 9.076054 25 C 4.522070 4.152409 7.324294 5.119991 4.785255 26 C 9.082690 9.060445 2.503789 10.443883 10.427439 27 C 8.062432 7.476682 2.472041 9.353523 8.844227 28 C 10.269838 10.044236 3.769026 11.621619 11.421970 29 C 9.376112 8.636382 3.748345 10.648614 9.991165 30 C 10.406895 9.859899 4.259134 11.720173 11.229657 31 C 11.747956 11.072208 5.686526 13.045300 12.430071 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116627 4.454892 3.600483 5.440115 5.705877 34 H 2.947705 4.203571 4.619994 4.235615 5.206032 35 H 4.577524 3.790581 4.033221 5.596531 4.954529 36 H 3.410566 2.925401 5.315527 4.185848 3.783054 37 H 4.577642 4.560711 4.306412 5.530255 5.511776 38 H 3.955554 2.861756 4.878234 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337456 4.694724 7.037914 4.003434 5.209360 43 H 7.533537 8.247665 2.209210 8.877613 9.507128 44 H 5.391179 4.668305 8.064576 5.860716 5.183907 45 H 9.207925 9.454708 2.733980 10.574562 10.798424 46 H 7.297910 6.518250 2.654315 8.542078 7.872321 47 H 11.200140 11.071682 4.642962 12.561959 12.449135 48 H 9.711839 8.716069 4.613208 10.926795 10.033989 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855551 2.533940 9.729631 0.000000 25 C 2.084465 7.646401 5.213780 8.082000 0.000000 26 C 8.894182 3.025433 11.029767 1.398347 9.194420 27 C 8.061283 3.762842 9.671644 1.398261 7.945312 28 C 9.963820 4.404581 12.121820 2.416876 10.058854 29 C 9.225535 4.943087 10.895410 2.416971 8.927022 30 C 10.118779 5.206623 12.066165 2.792830 9.941412 31 C 11.367620 6.610790 13.329284 4.220241 11.045753 32 H 4.770653 4.224788 4.817993 5.677295 5.910542 33 H 3.242814 3.771061 6.090846 4.616621 3.878311 34 H 2.644687 4.384654 5.191432 5.897526 4.125513 35 H 6.310060 4.835074 5.723790 4.810864 6.487525 36 H 5.977614 5.788434 4.313072 6.336928 6.423138 37 H 6.866267 4.695707 5.916854 5.335834 7.509460 38 H 3.744257 5.583464 5.056316 5.568227 3.225020 39 H 4.677012 7.180482 3.364922 7.309979 4.235180 40 H 4.579954 8.490240 2.155678 9.945883 5.813355 41 H 5.646069 9.351303 2.135780 9.736808 5.299502 42 H 1.077184 6.804309 4.890068 8.198317 3.140979 43 H 7.494799 1.076210 9.760310 2.939979 8.429559 44 H 3.124942 8.495852 5.741655 8.693338 1.076915 45 H 9.011469 2.729679 11.279779 2.155525 9.532006 46 H 7.459847 4.019053 8.763167 2.137852 7.238987 47 H 10.810591 5.065864 13.112111 3.397103 10.963994 48 H 9.577549 5.880651 11.040674 3.397269 9.060386 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683068 4.930792 6.780139 6.161251 6.991078 34 H 6.904067 6.389485 8.132976 7.699851 8.489119 35 H 6.154068 4.566863 7.078235 5.745409 6.907989 36 H 7.641028 6.261822 8.679114 7.487946 8.616837 37 H 6.509843 5.479161 7.585264 6.717522 7.680368 38 H 6.877194 5.237888 7.731417 6.311377 7.489379 39 H 8.691698 6.901277 9.567391 7.968592 9.250516 40 H 11.114508 10.187375 12.340972 11.509886 12.527411 41 H 11.112882 9.373152 12.032939 10.440328 11.731624 42 H 9.171235 8.561772 10.321317 9.782298 10.604311 43 H 2.918824 4.306077 4.251701 5.305727 5.288017 44 H 9.808539 8.415111 10.570415 9.286712 10.334963 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306387 3.327113 0.000000 34 H 9.856664 2.570085 1.773806 0.000000 35 H 8.143564 3.051623 4.220265 4.676699 0.000000 36 H 9.884991 2.508027 4.710709 4.521312 1.771463 37 H 8.978671 2.481898 4.887173 4.824643 1.768657 38 H 8.657687 4.021543 2.529933 3.476782 3.440753 39 H 10.394497 4.259543 4.486747 4.652164 3.443398 40 H 13.879112 4.514130 6.118355 4.702427 6.482712 41 H 12.867564 5.747761 6.554958 6.208624 5.499043 42 H 11.900068 4.686924 3.637227 2.543453 6.701526 43 H 6.622182 5.159572 4.588959 5.145643 5.893025 44 H 11.350308 6.844940 4.764527 5.173377 7.097588 45 H 4.571779 6.839146 5.867990 6.892922 6.635769 46 H 4.588670 5.532926 4.465377 5.913548 3.687801 47 H 2.665194 8.940580 7.656427 8.957673 8.102576 48 H 2.666931 8.006111 6.663967 8.250455 5.947648 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028812 4.587621 2.402015 0.000000 40 H 5.014963 6.205171 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727870 2.497203 4.284116 42 H 6.213502 6.991144 4.555045 5.339322 4.215650 43 H 6.831301 5.669609 6.558453 8.232414 9.326653 44 H 7.099121 8.263963 3.743659 4.595573 6.582396 45 H 7.974336 6.750566 7.385414 9.197521 11.157813 46 H 5.407406 4.835887 4.356389 5.888399 9.426284 47 H 9.672782 8.510440 8.749164 10.620541 13.244715 48 H 7.710284 7.102996 6.418264 7.943942 11.844274 41 42 43 44 45 41 H 0.000000 42 H 6.129895 0.000000 43 H 10.389996 7.450775 0.000000 44 H 5.499783 4.153195 9.282440 0.000000 45 H 11.556351 9.167827 2.261204 10.224050 0.000000 46 H 8.355384 8.021476 4.768568 7.681395 4.279781 47 H 13.081442 11.122961 4.704109 11.483407 2.451530 48 H 10.377527 10.221765 6.322812 9.308828 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694281831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295952457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1583 756. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000344 -0.000003448 -0.000002052 2 9 0.000000184 -0.000003808 -0.000001353 3 9 0.000000419 -0.000000415 -0.000001649 4 8 -0.000000081 0.000001472 0.000000531 5 7 -0.000000691 -0.000001964 0.000002758 6 7 0.000000396 0.000000239 -0.000001203 7 7 -0.000001069 -0.000000224 0.000003923 8 7 -0.000001334 -0.000002430 0.000004780 9 7 -0.000000172 0.000005673 0.000001866 10 6 0.000000064 -0.000000359 -0.000000245 11 6 0.000000523 -0.000000702 -0.000002122 12 6 -0.000000388 -0.000001994 0.000001209 13 6 0.000000167 -0.000000384 -0.000000639 14 6 0.000000927 0.000001042 -0.000003454 15 6 0.000000399 -0.000001113 -0.000001787 16 6 0.000000209 -0.000002091 -0.000001168 17 6 0.000000123 0.000001314 -0.000000448 18 6 0.000000253 -0.000000552 -0.000001013 19 6 0.000000259 -0.000002152 -0.000001545 20 6 0.000000265 0.000001333 -0.000000734 21 6 -0.000001100 -0.000003206 0.000003440 22 6 0.000000279 -0.000002537 -0.000001496 23 6 0.000000330 -0.000000389 -0.000001383 24 6 0.000000104 0.000000731 -0.000000394 25 6 -0.000001353 -0.000000739 0.000005144 26 6 0.000000054 0.000000085 -0.000000360 27 6 0.000000103 0.000002690 0.000000158 28 6 -0.000000002 0.000001338 0.000000264 29 6 -0.000000001 0.000003966 0.000000708 30 6 -0.000000028 0.000003292 0.000000795 31 6 -0.000000255 0.000004556 0.000001449 32 1 0.000000616 -0.000002025 -0.000002793 33 1 -0.000000520 -0.000001711 0.000001709 34 1 -0.000000322 -0.000003475 0.000000621 35 1 0.000000831 0.000002357 -0.000002801 36 1 0.000001007 0.000001357 -0.000003697 37 1 0.000001270 0.000000758 -0.000004816 38 1 -0.000000404 0.000001497 0.000001868 39 1 0.000000112 0.000002647 0.000000037 40 1 0.000000338 -0.000003504 -0.000001964 41 1 0.000000283 0.000002663 -0.000000575 42 1 -0.000000940 -0.000004694 0.000002808 43 1 0.000000171 -0.000003501 -0.000001327 44 1 -0.000001563 0.000000327 0.000006199 45 1 0.000000125 -0.000001416 -0.000000726 46 1 0.000000152 0.000003200 0.000000043 47 1 -0.000000056 0.000000823 0.000000327 48 1 -0.000000028 0.000005473 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000020 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= -9.09D-12 DEPred=-2.88D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.54586548D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 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0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000011 0.000004 NO Predicted change in Energy=-1.287387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591637 2.605004 2 9 0 -3.552939 -0.920435 1.743604 3 9 0 -6.929931 -0.948415 -1.487211 4 8 0 -0.781896 0.294386 -1.226504 5 7 0 -2.161034 1.985836 0.795408 6 7 0 1.557119 -1.052903 0.243446 7 7 0 -1.950174 2.721874 -0.316313 8 7 0 -3.767386 3.465827 0.787310 9 7 0 8.635594 0.817456 -1.739836 10 6 0 -1.499672 -0.194232 -0.122514 11 6 0 -0.867843 -1.558432 0.270556 12 6 0 -1.360707 0.809224 1.041882 13 6 0 -2.968094 -0.399484 -0.485017 14 6 0 -0.773117 -2.485107 -0.938199 15 6 0 0.485775 -1.379703 0.890916 16 6 0 -3.928623 -0.755487 0.453842 17 6 0 -3.409844 -0.237405 -1.795165 18 6 0 2.648438 -0.944562 1.073028 19 6 0 -5.262027 -0.945808 0.152895 20 6 0 -4.739064 -0.419199 -2.150570 21 6 0 -3.254265 2.433129 1.428310 22 6 0 2.387832 -1.199269 2.391998 23 6 0 -5.642921 -0.770313 -1.165486 24 6 0 3.942543 -0.573193 0.491537 25 6 0 -2.938403 3.596710 -0.272073 26 6 0 5.117094 -0.566064 1.250322 27 6 0 4.007910 -0.215421 -0.858596 28 6 0 6.324077 -0.208105 0.682056 29 6 0 5.210708 0.143347 -1.437212 30 6 0 6.377854 0.149781 -0.668835 31 6 0 7.623581 0.518363 -1.260290 32 1 0 -1.528128 -1.995596 1.020885 33 1 0 -0.314372 1.100771 1.115746 34 1 0 -1.681931 0.381188 1.986590 35 1 0 -0.089573 -2.061835 -1.669575 36 1 0 -1.750890 -2.614215 -1.399422 37 1 0 -0.400417 -3.461586 -0.634095 38 1 0 -1.004126 1.236097 -1.314580 39 1 0 -2.679878 0.031730 -2.543820 40 1 0 -5.973355 -1.216736 0.917414 41 1 0 -5.075844 -0.292651 -3.168438 42 1 0 -3.625275 1.984734 2.334743 43 1 0 3.061753 -1.176723 3.230777 44 1 0 -3.056477 4.353959 -1.028629 45 1 0 5.093248 -0.849847 2.293100 46 1 0 3.098767 -0.222725 -1.441239 47 1 0 7.227970 -0.206528 1.273736 48 1 0 5.254312 0.420022 -2.480704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532019 4.239813 6.277807 0.000000 5 N 4.945835 3.359001 6.046698 2.975089 0.000000 6 N 2.557870 5.327355 8.662338 3.073586 4.833555 7 N 5.861046 4.480907 6.296031 2.843593 1.349866 8 N 7.011096 4.494416 5.887331 4.798607 2.184217 9 N 9.332586 12.795114 15.667408 9.445963 11.151670 10 C 3.793003 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549707 2.879238 6.364107 2.397010 1.444192 13 C 4.968304 2.362242 4.123332 2.410544 2.824994 14 C 3.953186 4.167455 6.369395 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982118 4.282707 16 C 5.203666 1.353452 3.579491 3.718560 3.279618 17 C 6.194921 3.606923 3.604356 2.740855 3.635024 18 C 2.534962 6.237574 9.914635 4.311615 5.638734 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345608 4.101551 2.349470 4.125807 4.594477 21 C 5.787866 3.381568 5.783219 4.211278 1.340071 22 C 1.711849 5.982551 10.096132 5.037036 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607266 11.057437 5.101439 6.625301 25 C 6.977971 4.984497 6.169848 4.057932 2.082963 26 C 4.699758 8.691282 12.360060 6.455472 7.725949 27 C 4.959935 8.027137 10.980383 4.830890 6.755526 28 C 6.070184 9.959404 13.450743 7.374954 8.764892 29 C 6.275318 9.383535 12.189732 5.998209 7.919719 30 C 6.752022 10.275499 13.378076 7.182891 8.855942 31 C 8.175697 11.662252 14.629000 8.408528 10.105348 32 H 2.792023 2.403779 6.047032 3.294182 4.037723 33 H 3.250939 3.868823 7.398660 2.520907 2.072708 34 H 3.180744 2.292146 6.432467 3.337899 2.055079 35 H 4.378745 4.994746 6.932781 2.495476 5.172111 36 H 4.823056 3.999361 5.441053 3.070637 5.113313 37 H 3.908729 4.695668 7.048290 3.821493 5.900650 38 H 5.136591 4.527644 6.317994 0.971577 2.520435 39 H 6.388165 4.477818 4.487767 2.325220 3.903611 40 H 6.927740 2.574646 2.601779 5.816453 4.980477 41 H 8.293886 5.180879 2.587313 4.749075 5.422149 42 H 5.646011 2.965583 5.842213 4.860510 2.124513 43 H 2.444682 6.784653 11.051936 6.066725 6.573455 44 H 7.932870 5.979212 6.582485 4.657575 3.120406 45 H 4.431691 8.663918 12.603860 6.943644 7.931505 46 H 4.881837 7.407781 10.055024 3.920849 6.127466 47 H 6.771005 10.814732 14.443662 8.405953 9.653427 48 H 7.094599 9.859476 12.301033 6.166409 8.256636 6 7 8 9 10 6 N 0.000000 7 N 5.182989 0.000000 8 N 7.004645 2.252489 0.000000 9 N 7.585279 10.849503 12.931907 0.000000 10 C 3.196124 2.957057 4.400720 10.313237 0.000000 11 C 2.477243 4.453861 5.823878 10.000092 1.553947 12 C 3.552284 2.418760 3.593668 10.376129 1.543390 13 C 4.629813 3.287477 4.147085 11.734611 1.526369 14 C 2.979512 5.374464 6.881616 10.003669 2.537978 15 C 1.293751 4.920791 6.448199 8.841262 2.524754 16 C 5.497826 4.074241 4.237533 12.850911 2.558710 17 C 5.430625 3.615933 4.528900 12.091665 2.539367 18 C 1.375108 6.043199 7.790760 6.845652 4.381681 19 C 6.820587 4.963911 4.700952 14.136314 3.846561 20 C 6.765709 4.583530 4.966762 13.437987 3.828483 21 C 6.058526 2.197211 1.319333 12.410330 3.519471 22 C 2.308199 6.444270 7.888273 7.757175 4.737674 23 C 7.342038 5.152946 5.027517 14.378000 4.311168 24 C 2.445796 6.799574 8.708855 5.379374 5.489842 25 C 6.488018 1.320565 1.351530 11.993164 4.057532 26 C 3.731519 7.950545 9.767523 4.820271 6.767904 27 C 2.814650 6.664874 8.758757 4.822745 5.556593 28 C 4.861065 8.834294 10.739947 3.501492 7.865022 29 C 4.195753 7.693078 9.828201 3.503690 6.846283 30 C 5.051554 8.723302 10.772298 2.586546 7.903938 31 C 6.444537 9.869313 11.942961 1.159134 9.221500 32 H 3.318408 4.921458 5.907281 10.901197 2.133795 33 H 2.983571 2.711940 4.198174 9.398750 2.148315 34 H 3.947989 3.294561 3.911826 10.978520 2.193775 35 H 2.718306 5.308204 7.079380 9.188242 2.805301 36 H 4.009942 5.448549 6.768675 10.944007 2.747712 37 H 3.225489 6.382626 7.832364 10.058944 3.485065 38 H 3.771861 2.024618 4.126165 9.658173 1.926766 39 H 5.186273 3.568071 4.906335 11.371177 2.703085 40 H 7.562348 5.763742 5.177801 14.987338 4.705402 41 H 7.497675 5.195363 5.611253 13.830285 4.698547 42 H 6.360657 3.221403 2.146714 12.972803 3.912058 43 H 3.347148 7.273261 8.611674 7.729906 5.745994 44 H 7.220637 2.096426 2.142850 12.235898 4.891905 45 H 4.092251 8.317212 9.970118 5.620737 7.052064 46 H 2.429823 5.952137 8.106534 5.641594 4.783878 47 H 5.825495 9.764329 11.602613 3.480167 8.838631 48 H 4.822835 7.866876 10.067168 3.484237 7.180157 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888264 3.061555 0.000000 15 C 1.499691 2.867697 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858314 4.479687 17 C 3.531867 3.652839 1.392085 3.569158 4.867825 18 C 3.658556 4.376068 5.854062 4.257388 2.213509 19 C 4.438243 4.369294 2.442852 4.869316 5.811210 20 C 4.705959 4.807710 2.431211 4.633202 6.121450 21 C 4.792490 2.524273 3.430220 5.995457 5.367903 22 C 3.902427 4.461883 6.132114 4.768143 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915215 5.508032 6.981457 5.285547 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151604 26 C 6.145259 6.625464 8.270999 6.570155 4.715962 27 C 5.181856 5.786516 6.988425 5.293017 4.101436 28 C 7.329149 7.760176 9.367130 7.627589 5.958358 29 C 6.539213 7.054984 8.251918 6.554689 5.483143 30 C 7.503371 7.952782 9.363879 7.625719 6.284007 31 C 8.874731 9.279118 10.659600 8.923514 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893529 4.194757 3.000032 35 H 2.150169 4.148585 3.528805 1.086877 2.711538 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747317 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879643 40 H 5.157658 5.039497 3.415598 5.665205 6.461241 41 H 5.579978 5.722165 3.413908 5.319238 6.970771 42 H 4.941490 2.860346 3.750658 6.231086 5.504980 43 H 4.934606 5.319154 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785243 7.210738 7.007645 45 H 6.334618 6.780235 8.538501 6.894172 4.845170 46 H 4.521986 5.207467 6.144299 4.512528 3.688532 47 H 8.268990 8.651640 10.348438 8.608250 6.854201 48 H 6.997463 7.504569 8.500724 6.866512 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740132 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188883 6.810060 4.132191 4.811318 22 C 6.622008 7.215994 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873367 7.707097 1.466545 9.218331 9.076053 25 C 4.522069 4.152410 7.324291 5.119990 4.785255 26 C 9.082690 9.060446 2.503789 10.443883 10.427439 27 C 8.062427 7.476678 2.472041 9.353519 8.844224 28 C 10.269837 10.044237 3.769025 11.621618 11.421971 29 C 9.376106 8.636378 3.748344 10.648609 9.991162 30 C 10.406892 9.859897 4.259134 11.720170 11.229655 31 C 11.747951 11.072206 5.686526 13.045297 12.430069 32 H 2.760757 3.816049 4.307098 3.974602 4.780508 33 H 4.116627 4.454892 3.600479 5.440115 5.705877 34 H 2.947706 4.203571 4.619989 4.235616 5.206032 35 H 4.577526 3.790582 4.033221 5.596533 4.954531 36 H 3.410569 2.925401 5.315528 4.185851 3.783055 37 H 4.577644 4.560711 4.306413 5.530257 5.511776 38 H 3.955553 2.861756 4.878234 5.004388 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858597 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694726 7.037909 4.003435 5.209362 43 H 7.533536 8.247665 2.209210 8.877612 9.507128 44 H 5.391178 4.668304 8.064573 5.860715 5.183907 45 H 9.207927 9.454711 2.733979 10.574564 10.798427 46 H 7.297903 6.518243 2.654315 8.542071 7.872316 47 H 11.200140 11.071684 4.642961 12.561959 12.449136 48 H 9.711832 8.716063 4.613208 10.926788 10.033985 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763979 8.793901 0.000000 24 C 7.855543 2.533939 9.729630 0.000000 25 C 2.084465 7.646403 5.213780 8.081993 0.000000 26 C 8.894183 3.025433 11.029767 1.398347 9.194423 27 C 8.061262 3.762841 9.671641 1.398261 7.945290 28 C 9.963817 4.404581 12.121820 2.416876 10.058853 29 C 9.225513 4.943086 10.895406 2.416971 8.926998 30 C 10.118766 5.206622 12.066162 2.792830 9.941398 31 C 11.367605 6.610790 13.329282 4.220241 11.045737 32 H 4.770654 4.224788 4.817992 5.677295 5.910542 33 H 3.242814 3.771062 6.090846 4.616613 3.878311 34 H 2.644687 4.384652 5.191433 5.897520 4.125514 35 H 6.310060 4.835073 5.723793 4.810865 6.487525 36 H 5.977615 5.788433 4.313074 6.336929 6.423138 37 H 6.866267 4.695705 5.916855 5.335837 7.509460 38 H 3.744256 5.583467 5.056315 5.568224 3.225019 39 H 4.677013 7.180484 3.364922 7.309978 4.235181 40 H 4.579954 8.490239 2.155679 9.945881 5.813354 41 H 5.646071 9.351303 2.135780 9.736808 5.299502 42 H 1.077185 6.804308 4.890070 8.198309 3.140979 43 H 7.494798 1.076210 9.760310 2.939979 8.429561 44 H 3.124942 8.495854 5.741654 8.693332 1.076914 45 H 9.011479 2.729680 11.279781 2.155525 9.532019 46 H 7.459818 4.019052 8.763162 2.137852 7.238954 47 H 10.810593 5.065864 13.112112 3.397103 10.963999 48 H 9.577519 5.880650 11.040669 3.397268 9.060352 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683069 4.930772 6.780136 6.161231 6.991066 34 H 6.904066 6.389470 8.132973 7.699836 8.489109 35 H 6.154065 4.566870 7.078233 5.745416 6.907992 36 H 7.641026 6.261828 8.679113 7.487952 8.616839 37 H 6.509839 5.479173 7.585262 6.717535 7.680374 38 H 6.877197 5.237875 7.731418 6.311364 7.489373 39 H 8.691700 6.901274 9.567392 7.968588 9.250515 40 H 11.114507 10.187370 12.340971 11.509882 12.527407 41 H 11.112884 9.373149 12.032940 10.440326 11.731623 42 H 9.171235 8.561753 10.321314 9.782277 10.604297 43 H 2.918825 4.306076 4.251701 5.305725 5.288016 44 H 9.808543 8.415089 10.570414 9.286687 10.334949 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306374 3.327114 0.000000 34 H 9.856653 2.570086 1.773806 0.000000 35 H 8.143567 3.051623 4.220263 4.676698 0.000000 36 H 9.884994 2.508027 4.710709 4.521313 1.771463 37 H 8.978678 2.481898 4.887172 4.824644 1.768657 38 H 8.657680 4.021543 2.529932 3.476781 3.440753 39 H 10.394495 4.259542 4.486747 4.652165 3.443399 40 H 13.879108 4.514130 6.118355 4.702427 6.482715 41 H 12.867563 5.747759 6.554958 6.208625 5.499045 42 H 11.900053 4.686926 3.637227 2.543453 6.701527 43 H 6.622181 5.159573 4.588960 5.145642 5.893024 44 H 11.350291 6.844940 4.764528 5.173377 7.097587 45 H 4.571779 6.839144 5.868000 6.892927 6.635762 46 H 4.588670 5.532928 4.465348 5.913527 3.687815 47 H 2.665194 8.940579 7.656429 8.957673 8.102572 48 H 2.666931 8.006112 6.663941 8.250436 5.947659 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028810 4.587620 2.402015 0.000000 40 H 5.014966 6.205173 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213505 6.991145 4.555045 5.339324 4.215652 43 H 6.831300 5.669608 6.558456 8.232415 9.326652 44 H 7.099120 8.263962 3.743658 4.595573 6.582394 45 H 7.974330 6.750556 7.385423 9.197524 11.157815 46 H 5.407416 4.835907 4.356367 5.888393 9.426278 47 H 9.672779 8.510435 8.749168 10.620543 13.244715 48 H 7.710293 7.103014 6.418245 7.943936 11.844268 41 42 43 44 45 41 H 0.000000 42 H 6.129897 0.000000 43 H 10.389997 7.450774 0.000000 44 H 5.499783 4.153195 9.282442 0.000000 45 H 11.556353 9.167836 2.261207 10.224064 0.000000 46 H 8.355380 8.021450 4.768566 7.681361 4.279781 47 H 13.081443 11.122962 4.704110 11.483413 2.451530 48 H 10.377524 10.221737 6.322810 9.308791 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891822 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696897011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298567618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2202 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000400 -0.000003496 -0.000002046 2 9 0.000000182 -0.000003785 -0.000001449 3 9 0.000000393 -0.000000418 -0.000001669 4 8 -0.000000057 0.000001413 0.000000523 5 7 -0.000000931 -0.000001923 0.000002958 6 7 0.000000321 0.000000210 -0.000001268 7 7 -0.000000952 -0.000000283 0.000003955 8 7 -0.000001334 -0.000002560 0.000004904 9 7 -0.000000206 0.000005645 0.000001900 10 6 0.000000046 -0.000000375 -0.000000247 11 6 0.000000481 -0.000000705 -0.000002127 12 6 -0.000000413 -0.000001967 0.000001216 13 6 0.000000100 -0.000000433 -0.000000555 14 6 0.000000934 0.000001056 -0.000003443 15 6 0.000000418 -0.000001053 -0.000001810 16 6 0.000000204 -0.000002093 -0.000001200 17 6 0.000000200 0.000001325 -0.000000379 18 6 0.000000199 -0.000000590 -0.000001018 19 6 0.000000337 -0.000002146 -0.000001553 20 6 0.000000235 0.000001339 -0.000000779 21 6 -0.000000975 -0.000003260 0.000003350 22 6 0.000000216 -0.000002521 -0.000001360 23 6 0.000000316 -0.000000420 -0.000001235 24 6 0.000000137 0.000000743 -0.000000418 25 6 -0.000001415 -0.000000630 0.000005086 26 6 0.000000157 0.000000115 -0.000000296 27 6 0.000000132 0.000002697 0.000000051 28 6 0.000000008 0.000001395 0.000000145 29 6 0.000000129 0.000003950 0.000000759 30 6 0.000000009 0.000003303 0.000000776 31 6 -0.000000350 0.000004539 0.000001462 32 1 0.000000635 -0.000002014 -0.000002803 33 1 -0.000000505 -0.000001717 0.000001718 34 1 -0.000000318 -0.000003448 0.000000574 35 1 0.000000827 0.000002354 -0.000002799 36 1 0.000001008 0.000001360 -0.000003697 37 1 0.000001269 0.000000756 -0.000004818 38 1 -0.000000402 0.000001530 0.000001849 39 1 0.000000125 0.000002662 0.000000010 40 1 0.000000359 -0.000003503 -0.000001993 41 1 0.000000269 0.000002674 -0.000000619 42 1 -0.000000903 -0.000004646 0.000002703 43 1 0.000000175 -0.000003497 -0.000001321 44 1 -0.000001563 0.000000363 0.000006164 45 1 0.000000110 -0.000001391 -0.000000704 46 1 0.000000125 0.000003171 0.000000037 47 1 -0.000000086 0.000000839 0.000000341 48 1 -0.000000044 0.000005434 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000040 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= 4.55D-13 DEPred=-1.29D-12 R=-3.53D-01 Trust test=-3.53D-01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.42562624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 -0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05723 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 -0.00000 0.00000 -0.00000 -0.00000 1.96303 D14 -2.24692 0.00000 0.00000 -0.00000 -0.00000 -2.24692 D15 -0.17737 -0.00000 0.00000 -0.00000 -0.00000 -0.17737 D16 -0.02223 0.00000 0.00000 -0.00000 -0.00000 -0.02224 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 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1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26300 D48 -3.03352 -0.00000 0.00000 -0.00001 -0.00001 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94834 -0.00000 0.00000 -0.00001 -0.00001 -1.94835 D52 -0.92964 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00001 -0.00001 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85420 -0.00000 0.00000 -0.00002 -0.00002 1.85418 D64 -1.27729 -0.00000 0.00000 -0.00002 -0.00002 -1.27730 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3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13594 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03545 -0.00000 0.00000 -0.00006 -0.00006 -3.03551 D90 0.10638 -0.00000 0.00000 -0.00006 -0.00006 0.10633 D91 0.11194 -0.00000 0.00000 -0.00006 -0.00006 0.11188 D92 -3.02941 -0.00000 0.00000 -0.00006 -0.00006 -3.02947 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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=-2.221884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591612 2.605002 2 9 0 -3.552944 -0.920469 1.743591 3 9 0 -6.929922 -0.948425 -1.487238 4 8 0 -0.781896 0.294415 -1.226487 5 7 0 -2.161058 1.985834 0.795436 6 7 0 1.557125 -1.052895 0.243441 7 7 0 -1.950192 2.721890 -0.316272 8 7 0 -3.767419 3.465814 0.787343 9 7 0 8.635617 0.817389 -1.739854 10 6 0 -1.499675 -0.194220 -0.122506 11 6 0 -0.867838 -1.558420 0.270551 12 6 0 -1.360725 0.809224 1.041902 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485084 -0.938211 15 6 0 0.485780 -1.379688 0.890911 16 6 0 -3.928624 -0.755504 0.453831 17 6 0 -3.409840 -0.237381 -1.795166 18 6 0 2.648443 -0.944548 1.073024 19 6 0 -5.262025 -0.945831 0.152874 20 6 0 -4.739058 -0.419180 -2.150579 21 6 0 -3.254299 2.433110 1.428333 22 6 0 2.387834 -1.199245 2.391995 23 6 0 -5.642915 -0.770318 -1.165504 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938427 3.596719 -0.272029 26 6 0 5.117090 -0.565993 1.250334 27 6 0 4.007935 -0.215503 -0.858624 28 6 0 6.324076 -0.208051 0.682064 29 6 0 5.210737 0.143247 -1.437244 30 6 0 6.377870 0.149748 -0.668848 31 6 0 7.623600 0.518311 -1.260307 32 1 0 -1.528120 -1.995594 1.020877 33 1 0 -0.314393 1.100777 1.115780 34 1 0 -1.681956 0.381175 1.986602 35 1 0 -0.089569 -2.061800 -1.669585 36 1 0 -1.750881 -2.614194 -1.399434 37 1 0 -0.400401 -3.461563 -0.634117 38 1 0 -1.004129 1.236126 -1.314552 39 1 0 -2.679873 0.031772 -2.543814 40 1 0 -5.973354 -1.216779 0.917386 41 1 0 -5.075835 -0.292618 -3.168447 42 1 0 -3.625315 1.984701 2.334756 43 1 0 3.061755 -1.176699 3.230775 44 1 0 -3.056498 4.353978 -1.028576 45 1 0 5.093231 -0.849703 2.293131 46 1 0 3.098801 -0.222858 -1.441282 47 1 0 7.227959 -0.206420 1.273759 48 1 0 5.254352 0.419854 -2.480753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532005 4.239813 6.277808 0.000000 5 N 4.945819 3.359009 6.046697 2.975090 0.000000 6 N 2.557870 5.327363 8.662340 3.073589 4.833576 7 N 5.861025 4.480918 6.296038 2.843596 1.349866 8 N 7.011083 4.494429 5.887330 4.798607 2.184217 9 N 9.332587 12.795138 15.667416 9.445983 11.151733 10 C 3.792994 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549692 2.879241 6.364105 2.397011 1.444192 13 C 4.968301 2.362242 4.123332 2.410545 2.824995 14 C 3.953193 4.167442 6.369389 2.794422 4.992098 15 C 1.745063 4.153220 7.799629 2.982113 4.282711 16 C 5.203666 1.353452 3.579491 3.718561 3.279622 17 C 6.194919 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237583 9.914637 4.311613 5.638749 19 C 6.511299 2.334947 2.339200 4.848959 4.315501 20 C 7.345608 4.101550 2.349470 4.125808 4.594473 21 C 5.787855 3.381578 5.783212 4.211278 1.340071 22 C 1.711849 5.982557 10.096135 5.037025 5.778075 23 C 7.454661 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607280 11.057441 5.101443 6.625331 25 C 6.977953 4.984510 6.169854 4.057933 2.082963 26 C 4.699758 8.691286 12.360059 6.455461 7.725943 27 C 4.959938 8.027166 10.980394 4.830923 6.755611 28 C 6.070184 9.959413 13.450743 7.374949 8.764901 29 C 6.275320 9.383566 12.189743 5.998243 7.919807 30 C 6.752024 10.275519 13.378082 7.182906 8.855994 31 C 8.175698 11.662274 14.629007 8.408546 10.105407 32 H 2.792024 2.403772 6.047038 3.294182 4.037722 33 H 3.250914 3.868823 7.398659 2.520910 2.072708 34 H 3.180737 2.292145 6.432461 3.337900 2.055078 35 H 4.378751 4.994735 6.932769 2.495477 5.172112 36 H 4.823062 3.999342 5.441044 3.070643 5.113312 37 H 3.908742 4.695655 7.048285 3.821494 5.900650 38 H 5.136571 4.527648 6.317999 0.971577 2.520436 39 H 6.388161 4.477819 4.487767 2.325221 3.903604 40 H 6.927744 2.574645 2.601779 5.816454 4.980482 41 H 8.293886 5.180879 2.587313 4.749076 5.422143 42 H 5.646006 2.965590 5.842200 4.860509 2.124513 43 H 2.444681 6.784660 11.051939 6.066713 6.573451 44 H 7.932850 5.979227 6.582497 4.657577 3.120407 45 H 4.431690 8.663911 12.603855 6.943619 7.931461 46 H 4.881841 7.407820 10.055042 3.920908 6.127589 47 H 6.771004 10.814734 14.443658 8.405941 9.653414 48 H 7.094601 9.859514 12.301049 6.166458 8.256756 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004665 2.252489 0.000000 9 N 7.585280 10.849565 12.931983 0.000000 10 C 3.196133 2.957060 4.400721 10.313259 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552306 2.418760 3.593668 10.376179 1.543390 13 C 4.629818 3.287483 4.147086 11.734628 1.526369 14 C 2.979506 5.374468 6.881615 10.003653 2.537978 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497831 4.074251 4.237540 12.850930 2.558710 17 C 5.430628 3.615935 4.528893 12.091676 2.539367 18 C 1.375108 6.043207 7.790776 6.845653 4.381685 19 C 6.820591 4.963921 4.700959 14.136330 3.846561 20 C 6.765711 4.583533 4.966754 13.437996 3.828483 21 C 6.058547 2.197211 1.319333 12.410402 3.519470 22 C 2.308199 6.444259 7.888272 7.757176 4.737671 23 C 7.342040 5.152953 5.027516 14.378010 4.311168 24 C 2.445796 6.799597 8.708887 5.379374 5.489853 25 C 6.488035 1.320565 1.351530 11.993235 4.057534 26 C 3.731522 7.950528 9.767514 4.820270 6.767901 27 C 2.814648 6.664960 8.758849 4.822746 5.556626 28 C 4.861067 8.834293 10.739956 3.501491 7.865024 29 C 4.195752 7.693170 9.828302 3.503691 6.846316 30 C 5.051555 8.723350 10.772357 2.586546 7.903956 31 C 6.444538 9.869370 11.943030 1.159134 9.221521 32 H 3.318407 4.921459 5.907282 10.901195 2.133795 33 H 2.983597 2.711940 4.198174 9.398810 2.148316 34 H 3.948013 3.294560 3.911826 10.978573 2.193774 35 H 2.718301 5.308207 7.079379 9.188228 2.805300 36 H 4.009937 5.448555 6.768672 10.943994 2.747712 37 H 3.225477 6.382630 7.832363 10.058912 3.485065 38 H 3.771867 2.024621 4.126166 9.658205 1.926766 39 H 5.186275 3.568069 4.906324 11.371186 2.703085 40 H 7.562353 5.763754 5.177812 14.987355 4.705402 41 H 7.497676 5.195364 5.611242 13.830289 4.698548 42 H 6.360681 3.221403 2.146714 12.972876 3.912056 43 H 3.347148 7.273248 8.611673 7.729908 5.745990 44 H 7.220652 2.096426 2.142850 12.235969 4.891908 45 H 4.092257 8.317155 9.970066 5.620735 7.052048 46 H 2.429819 5.952270 8.106668 5.641594 4.783929 47 H 5.825498 9.764304 11.602596 3.480166 8.838625 48 H 4.822832 7.867007 10.067308 3.484239 7.180202 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479688 17 C 3.531870 3.652836 1.392085 3.569159 4.867826 18 C 3.658556 4.376084 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869306 5.811212 20 C 4.705962 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995454 5.367909 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167892 6.493157 24 C 4.915216 5.508060 6.981464 5.285540 3.572003 25 C 5.581862 3.462035 4.001980 6.490048 6.151605 26 C 6.145262 6.625463 8.270996 6.570165 4.715964 27 C 5.181855 5.786586 6.988448 5.292986 4.101436 28 C 7.329152 7.760187 9.367131 7.627594 5.958360 29 C 6.539213 7.055055 8.251942 6.554659 5.483142 30 C 7.503372 7.952826 9.363893 7.625705 6.284007 31 C 8.874732 9.279165 10.659615 8.923499 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893525 4.194756 3.000043 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728595 38 H 3.215682 2.421215 2.687096 3.747320 3.731806 39 H 3.705784 3.898967 2.123131 3.542354 4.879643 40 H 5.157655 5.039497 3.415598 5.665192 6.461242 41 H 5.579982 5.722161 3.413909 5.319240 6.970772 42 H 4.941490 2.860346 3.750652 6.231081 5.504989 43 H 4.934606 5.319152 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785250 7.210742 7.007645 45 H 6.334624 6.780204 8.538489 6.894199 4.845174 46 H 4.521983 5.207569 6.144335 4.512475 3.688531 47 H 8.268994 8.651635 10.348433 8.608263 6.854203 48 H 6.997461 7.504663 8.500758 6.866467 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188874 6.810079 4.132191 4.811308 22 C 6.622011 7.215991 1.368383 7.974849 8.487407 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707101 1.466545 9.218338 9.076056 25 C 4.522080 4.152408 7.324301 5.120001 4.785255 26 C 9.082691 9.060441 2.503789 10.443884 10.427435 27 C 8.062450 7.476695 2.472041 9.353537 8.844236 28 C 10.269842 10.044235 3.769026 11.621622 11.421969 29 C 9.376131 8.636395 3.748345 10.648629 9.991175 30 C 10.406907 9.859905 4.259135 11.720182 11.229661 31 C 11.747968 11.072215 5.686526 13.045311 12.430076 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116627 4.454892 3.600497 5.440115 5.705876 34 H 2.947702 4.203566 4.620013 4.235611 5.206026 35 H 4.577516 3.790577 4.033220 5.596521 4.954523 36 H 3.410554 2.925404 5.315526 4.185836 3.783054 37 H 4.577634 4.560713 4.306407 5.530248 5.511777 38 H 3.955558 2.861758 4.878231 5.004393 4.169973 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858597 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337455 4.694714 7.037933 4.003429 5.209347 43 H 7.533540 8.247663 2.209210 8.877616 9.507128 44 H 5.391191 4.668306 8.064580 5.860729 5.183911 45 H 9.207919 9.454699 2.733980 10.574558 10.798417 46 H 7.297936 6.518271 2.654316 8.542098 7.872336 47 H 11.200139 11.071676 4.642962 12.561958 12.449130 48 H 9.711864 8.716089 4.613208 10.926814 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763973 8.793903 0.000000 24 C 7.855577 2.533940 9.729634 0.000000 25 C 2.084465 7.646395 5.213786 8.082019 0.000000 26 C 8.894181 3.025431 11.029766 1.398348 9.194406 27 C 8.061350 3.762844 9.671655 1.398261 7.945381 28 C 9.963830 4.404580 12.121821 2.416876 10.058853 29 C 9.225607 4.943089 10.895421 2.416971 8.927097 30 C 10.118824 5.206623 12.066171 2.792830 9.941452 31 C 11.367671 6.610791 13.329291 4.220241 11.045800 32 H 4.770653 4.224788 4.817998 5.677295 5.910544 33 H 3.242815 3.771055 6.090846 4.616647 3.878311 34 H 2.644687 4.384662 5.191427 5.897553 4.125513 35 H 6.310058 4.835077 5.723782 4.810859 6.487526 36 H 5.977609 5.788435 4.313065 6.336924 6.423141 37 H 6.866266 4.695710 5.916851 5.335823 7.509462 38 H 3.744256 5.583452 5.056320 5.568232 3.225021 39 H 4.677002 7.180479 3.364923 7.309980 4.235174 40 H 4.579958 8.490245 2.155679 9.945890 5.813368 41 H 5.646058 9.351301 2.135780 9.736808 5.299499 42 H 1.077185 6.804318 4.890058 8.198346 3.140979 43 H 7.494802 1.076210 9.760312 2.939980 8.429551 44 H 3.124942 8.495842 5.741665 8.693354 1.076914 45 H 9.011437 2.729675 11.279774 2.155525 9.531959 46 H 7.459942 4.019057 8.763183 2.137852 7.239091 47 H 10.810584 5.065862 13.112108 3.397103 10.963974 48 H 9.577646 5.880653 11.040690 3.397268 9.060494 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683065 4.930860 6.780148 6.161319 6.991118 34 H 6.904074 6.389538 8.132991 7.699905 8.489156 35 H 6.154077 4.566838 7.078240 5.745385 6.907980 36 H 7.641036 6.261801 8.679118 7.487926 8.616828 37 H 6.509853 5.479118 7.585266 6.717480 7.680347 38 H 6.877179 5.237928 7.731411 6.311418 7.489397 39 H 8.691692 6.901289 9.567388 7.968604 9.250521 40 H 11.114510 10.187389 12.340976 11.509902 12.527421 41 H 11.112878 9.373158 12.032936 10.440335 11.731625 42 H 9.171240 8.561838 10.321333 9.782369 10.604357 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808520 8.415180 10.570410 9.286788 10.335001 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306431 3.327108 0.000000 34 H 9.856703 2.570081 1.773806 0.000000 35 H 8.143553 3.051623 4.220272 4.676701 0.000000 36 H 9.884981 2.508026 4.710711 4.521308 1.771463 37 H 8.978648 2.481899 4.887175 4.824643 1.768657 38 H 8.657709 4.021543 2.529934 3.476781 3.440754 39 H 10.394502 4.259550 4.486746 4.652160 3.443399 40 H 13.879123 4.514130 6.118355 4.702423 6.482701 41 H 12.867566 5.747768 6.554958 6.208618 5.499040 42 H 11.900120 4.686923 3.637228 2.543453 6.701524 43 H 6.622183 5.159572 4.588951 5.145651 5.893028 44 H 11.350354 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867958 6.892908 6.635791 46 H 4.588670 5.532922 4.465475 5.913618 3.687755 47 H 2.665194 8.940582 7.656421 8.957677 8.102587 48 H 2.666931 8.006106 6.664055 8.250523 5.947612 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028823 4.587627 2.402014 0.000000 40 H 5.014948 6.205161 5.974235 4.938198 0.000000 41 H 4.424300 6.190696 4.727872 2.497203 4.284116 42 H 6.213494 6.991142 4.555044 5.339311 4.215649 43 H 6.831302 5.669613 6.558440 8.232410 9.326659 44 H 7.099125 8.263965 3.743661 4.595569 6.582412 45 H 7.974355 6.750599 7.385382 9.197510 11.157810 46 H 5.407371 4.835819 4.356459 5.888421 9.426304 47 H 9.672792 8.510454 8.749146 10.620534 13.244715 48 H 7.710253 7.102936 6.418326 7.943961 11.844294 41 42 43 44 45 41 H 0.000000 42 H 6.129880 0.000000 43 H 10.389995 7.450785 0.000000 44 H 5.499784 4.153195 9.282428 0.000000 45 H 11.556344 9.167804 2.261194 10.223997 0.000000 46 H 8.355396 8.021566 4.768574 7.681501 4.279781 47 H 13.081435 11.122961 4.704105 11.483380 2.451529 48 H 10.377538 10.221857 6.322817 9.308940 4.942440 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685089900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286760623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3046 1919. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000326 -0.000003319 -0.000002096 2 9 0.000000144 -0.000003803 -0.000001381 3 9 0.000000434 -0.000000412 -0.000001639 4 8 -0.000000122 0.000001624 0.000000532 5 7 -0.000000814 -0.000001919 0.000002770 6 7 0.000000355 0.000000228 -0.000001273 7 7 -0.000000952 -0.000000393 0.000003783 8 7 -0.000001408 -0.000002642 0.000004842 9 7 -0.000000256 0.000005647 0.000001847 10 6 -0.000000009 -0.000000393 -0.000000140 11 6 0.000000514 -0.000000742 -0.000002164 12 6 -0.000000443 -0.000001979 0.000001219 13 6 0.000000176 -0.000000319 -0.000000640 14 6 0.000000932 0.000001033 -0.000003462 15 6 0.000000453 -0.000001208 -0.000001701 16 6 0.000000138 -0.000002103 -0.000001139 17 6 0.000000188 0.000001306 -0.000000404 18 6 0.000000124 -0.000000508 -0.000001060 19 6 0.000000356 -0.000002139 -0.000001504 20 6 0.000000226 0.000001327 -0.000000747 21 6 -0.000001025 -0.000003194 0.000003584 22 6 0.000000298 -0.000002656 -0.000001366 23 6 0.000000295 -0.000000404 -0.000001393 24 6 0.000000196 0.000000762 -0.000000389 25 6 -0.000001285 -0.000000600 0.000005152 26 6 0.000000064 0.000000052 -0.000000290 27 6 0.000000055 0.000002719 0.000000093 28 6 -0.000000010 0.000001308 0.000000363 29 6 -0.000000079 0.000003964 0.000000677 30 6 -0.000000062 0.000003297 0.000000712 31 6 -0.000000008 0.000004631 0.000001462 32 1 0.000000615 -0.000002037 -0.000002793 33 1 -0.000000542 -0.000001684 0.000001674 34 1 -0.000000263 -0.000003476 0.000000581 35 1 0.000000827 0.000002351 -0.000002793 36 1 0.000001023 0.000001351 -0.000003687 37 1 0.000001275 0.000000772 -0.000004821 38 1 -0.000000401 0.000001474 0.000001856 39 1 0.000000122 0.000002653 0.000000018 40 1 0.000000337 -0.000003498 -0.000001985 41 1 0.000000284 0.000002665 -0.000000595 42 1 -0.000000914 -0.000004663 0.000002729 43 1 0.000000190 -0.000003497 -0.000001327 44 1 -0.000001562 0.000000347 0.000006154 45 1 0.000000113 -0.000001434 -0.000000746 46 1 0.000000143 0.000003205 0.000000056 47 1 -0.000000022 0.000000821 0.000000340 48 1 -0.000000027 0.000005485 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006154 RMS 0.000001975 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 0.000000044 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= -2.59D-11 DEPred=-2.22D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.08546686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.394848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591627 2.605003 2 9 0 -3.552940 -0.920442 1.743601 3 9 0 -6.929930 -0.948417 -1.487215 4 8 0 -0.781897 0.294394 -1.226501 5 7 0 -2.161040 1.985835 0.795415 6 7 0 1.557121 -1.052901 0.243444 7 7 0 -1.950182 2.721876 -0.316305 8 7 0 -3.767394 3.465822 0.787321 9 7 0 8.635601 0.817438 -1.739838 10 6 0 -1.499673 -0.194229 -0.122513 11 6 0 -0.867842 -1.558429 0.270553 12 6 0 -1.360710 0.809224 1.041886 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773114 -2.485101 -0.938204 15 6 0 0.485776 -1.379699 0.890913 16 6 0 -3.928623 -0.755490 0.453840 17 6 0 -3.409844 -0.237399 -1.795165 18 6 0 2.648439 -0.944558 1.073027 19 6 0 -5.262026 -0.945813 0.152891 20 6 0 -4.739064 -0.419195 -2.150571 21 6 0 -3.254271 2.433124 1.428318 22 6 0 2.387832 -1.199262 2.391997 23 6 0 -5.642920 -0.770314 -1.165489 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938413 3.596710 -0.272062 26 6 0 5.117093 -0.566047 1.250326 27 6 0 4.007918 -0.215442 -0.858603 28 6 0 6.324077 -0.208093 0.682059 29 6 0 5.210717 0.143321 -1.437219 30 6 0 6.377860 0.149772 -0.668836 31 6 0 7.623588 0.518349 -1.260292 32 1 0 -1.528126 -1.995596 1.020881 33 1 0 -0.314376 1.100773 1.115751 34 1 0 -1.681934 0.381185 1.986592 35 1 0 -0.089571 -2.061825 -1.669580 36 1 0 -1.750887 -2.614210 -1.399427 37 1 0 -0.400411 -3.461580 -0.634103 38 1 0 -1.004129 1.236104 -1.314574 39 1 0 -2.679878 0.031740 -2.543819 40 1 0 -5.973355 -1.216745 0.917409 41 1 0 -5.075843 -0.292644 -3.168440 42 1 0 -3.625279 1.984727 2.334751 43 1 0 3.061752 -1.176715 3.230777 44 1 0 -3.056489 4.353960 -1.028617 45 1 0 5.093243 -0.849812 2.293108 46 1 0 3.098777 -0.222758 -1.441250 47 1 0 7.227967 -0.206502 1.273744 48 1 0 5.254324 0.419979 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532016 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327358 8.662339 3.073589 4.833561 7 N 5.861038 4.480907 6.296028 2.843592 1.349866 8 N 7.011088 4.494416 5.887330 4.798607 2.184217 9 N 9.332587 12.795121 15.667413 9.445971 11.151687 10 C 3.792999 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549700 2.879239 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167454 6.369395 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203664 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237576 9.914635 4.311616 5.638737 19 C 6.511295 2.334947 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125807 4.594476 21 C 5.787858 3.381569 5.783219 4.211279 1.340071 22 C 1.711849 5.982552 10.096132 5.037035 5.778075 23 C 7.454657 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607269 11.057439 5.101442 6.625309 25 C 6.977964 4.984496 6.169845 4.057931 2.082963 26 C 4.699758 8.691282 12.360060 6.455472 7.725947 27 C 4.959936 8.027145 10.980388 4.830902 6.755548 28 C 6.070184 9.959406 13.450744 7.374955 8.764895 29 C 6.275319 9.383544 12.189738 5.998221 7.919742 30 C 6.752023 10.275505 13.378080 7.182898 8.855956 31 C 8.175697 11.662258 14.629004 8.408536 10.105364 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250932 3.868824 7.398660 2.520906 2.072708 34 H 3.180736 2.292148 6.432468 3.337899 2.055079 35 H 4.378748 4.994745 6.932780 2.495476 5.172111 36 H 4.823058 3.999359 5.441053 3.070638 5.113313 37 H 3.908734 4.695668 7.048290 3.821493 5.900650 38 H 5.136585 4.527644 6.317994 0.971577 2.520435 39 H 6.388163 4.477819 4.487767 2.325219 3.903609 40 H 6.927739 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646004 2.965585 5.842215 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066723 6.573452 44 H 7.932863 5.979212 6.582482 4.657575 3.120406 45 H 4.431690 8.663915 12.603858 6.943639 7.931494 46 H 4.881838 7.407792 10.055031 3.920867 6.127498 47 H 6.771005 10.814732 14.443662 8.405953 9.653424 48 H 7.094600 9.859487 12.301040 6.166425 8.256668 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585279 10.849523 12.931929 0.000000 10 C 3.196127 2.957057 4.400720 10.313244 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552289 2.418759 3.593668 10.376141 1.543390 13 C 4.629815 3.287475 4.147084 11.734617 1.526369 14 C 2.979510 5.374464 6.881616 10.003664 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497828 4.074240 4.237533 12.850917 2.558710 17 C 5.430627 3.615930 4.528899 12.091670 2.539366 18 C 1.375108 6.043203 7.790764 6.845652 4.381682 19 C 6.820589 4.963910 4.700952 14.136320 3.846561 20 C 6.765710 4.583527 4.966760 13.437992 3.828483 21 C 6.058531 2.197211 1.319333 12.410348 3.519471 22 C 2.308199 6.444268 7.888270 7.757175 4.737673 23 C 7.342039 5.152943 5.027516 14.378005 4.311168 24 C 2.445796 6.799583 8.708864 5.379374 5.489846 25 C 6.488024 1.320565 1.351530 11.993187 4.057531 26 C 3.731520 7.950544 9.767521 4.820271 6.767904 27 C 2.814650 6.664899 8.758781 4.822745 5.556603 28 C 4.861065 8.834298 10.739950 3.501492 7.865023 29 C 4.195753 7.693106 9.828229 3.503690 6.846293 30 C 5.051554 8.723318 10.772315 2.586546 7.903944 31 C 6.444538 9.869332 11.942981 1.159134 9.221507 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983577 2.711940 4.198173 9.398764 2.148315 34 H 3.947992 3.294560 3.911826 10.978530 2.193775 35 H 2.718305 5.308203 7.079380 9.188239 2.805301 36 H 4.009940 5.448549 6.768675 10.944004 2.747712 37 H 3.225485 6.382626 7.832364 10.058935 3.485065 38 H 3.771865 2.024617 4.126165 9.658185 1.926766 39 H 5.186274 3.568068 4.906333 11.371182 2.703085 40 H 7.562350 5.763741 5.177801 14.987344 4.705402 41 H 7.497676 5.195359 5.611252 13.830289 4.698547 42 H 6.360662 3.221403 2.146714 12.972819 3.912058 43 H 3.347149 7.273259 8.611671 7.729906 5.745993 44 H 7.220643 2.096426 2.142850 12.235923 4.891904 45 H 4.092252 8.317201 9.970105 5.620737 7.052060 46 H 2.429822 5.952173 8.106569 5.641594 4.783892 47 H 5.825496 9.764327 11.602609 3.480167 8.838630 48 H 4.822835 7.866913 10.067206 3.484237 7.180170 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061556 0.000000 15 C 1.499691 2.867698 3.844897 2.480401 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867826 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869316 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792490 2.524273 3.430221 5.995457 5.367903 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508038 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625462 8.270999 6.570157 4.715962 27 C 5.181857 5.786533 6.988432 5.293010 4.101437 28 C 7.329150 7.760178 9.367131 7.627590 5.958358 29 C 6.539214 7.055001 8.251926 6.554682 5.483143 30 C 7.503372 7.952793 9.363884 7.625715 6.284007 31 C 8.874732 9.279129 10.659606 8.923511 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000032 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665204 6.461241 41 H 5.579978 5.722164 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750659 6.231087 5.504981 43 H 4.934606 5.319152 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785241 7.210738 7.007645 45 H 6.334619 6.780226 8.538498 6.894178 4.845171 46 H 4.521986 5.207493 6.144310 4.512515 3.688533 47 H 8.268991 8.651638 10.348437 8.608253 6.854202 48 H 6.997463 7.504593 8.500735 6.866501 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188883 6.810063 4.132191 4.811318 22 C 6.622008 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707100 1.466545 9.218333 9.076056 25 C 4.522068 4.152407 7.324295 5.119988 4.785252 26 C 9.082690 9.060446 2.503789 10.443884 10.427440 27 C 8.062434 7.476685 2.472041 9.353525 8.844229 28 C 10.269839 10.044238 3.769025 11.621620 11.421972 29 C 9.376114 8.636385 3.748345 10.648616 9.991168 30 C 10.406897 9.859902 4.259134 11.720174 11.229660 31 C 11.747957 11.072211 5.686526 13.045302 12.430074 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454891 3.600483 5.440115 5.705876 34 H 2.947707 4.203571 4.619991 4.235617 5.206033 35 H 4.577526 3.790582 4.033221 5.596532 4.954530 36 H 3.410568 2.925402 5.315527 4.185850 3.783056 37 H 4.577644 4.560712 4.306411 5.530257 5.511777 38 H 3.955554 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337459 4.694727 7.037911 4.003438 5.209363 43 H 7.533536 8.247664 2.209210 8.877612 9.507128 44 H 5.391176 4.668301 8.064577 5.860712 5.183903 45 H 9.207925 9.454709 2.733979 10.574561 10.798425 46 H 7.297913 6.518253 2.654315 8.542080 7.872324 47 H 11.200140 11.071684 4.642962 12.561959 12.449137 48 H 9.711842 8.716073 4.613208 10.926797 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763979 8.793900 0.000000 24 C 7.855551 2.533940 9.729632 0.000000 25 C 2.084465 7.646401 5.213777 8.082002 0.000000 26 C 8.894181 3.025433 11.029768 1.398347 9.194422 27 C 8.061284 3.762842 9.671646 1.398261 7.945316 28 C 9.963819 4.404580 12.121821 2.416876 10.058856 29 C 9.225537 4.943087 10.895413 2.416971 8.927027 30 C 10.118780 5.206622 12.066167 2.792830 9.941416 31 C 11.367621 6.610790 13.329286 4.220241 11.045758 32 H 4.770654 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771060 6.090846 4.616621 3.878311 34 H 2.644687 4.384650 5.191434 5.897525 4.125514 35 H 6.310060 4.835075 5.723792 4.810864 6.487524 36 H 5.977616 5.788434 4.313074 6.336928 6.423138 37 H 6.866268 4.695707 5.916856 5.335833 7.509460 38 H 3.744256 5.583465 5.056315 5.568229 3.225019 39 H 4.677013 7.180483 3.364922 7.309981 4.235178 40 H 4.579955 8.490239 2.155678 9.945884 5.813353 41 H 5.646071 9.351303 2.135780 9.736810 5.299499 42 H 1.077184 6.804305 4.890072 8.198315 3.140979 43 H 7.494795 1.076210 9.760309 2.939979 8.429558 44 H 3.124942 8.495852 5.741651 8.693341 1.076915 45 H 9.011466 2.729678 11.279779 2.155525 9.532007 46 H 7.459850 4.019053 8.763170 2.137852 7.238992 47 H 10.810589 5.065863 13.112112 3.397103 10.963997 48 H 9.577552 5.880650 11.040678 3.397268 9.060393 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485268 8.364350 33 H 5.683068 4.930793 6.780138 6.161252 6.991078 34 H 6.904064 6.389484 8.132974 7.699851 8.489118 35 H 6.154068 4.566862 7.078235 5.745409 6.907989 36 H 7.641028 6.261822 8.679114 7.487946 8.616837 37 H 6.509842 5.479159 7.585262 6.717520 7.680366 38 H 6.877196 5.237892 7.731420 6.311381 7.489383 39 H 8.691700 6.901280 9.567394 7.968595 9.250519 40 H 11.114508 10.187376 12.340973 11.509888 12.527412 41 H 11.112884 9.373154 12.032941 10.440331 11.731627 42 H 9.171232 8.561773 10.321315 9.782299 10.604310 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415116 10.570419 9.286718 10.334969 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306387 3.327115 0.000000 34 H 9.856663 2.570086 1.773806 0.000000 35 H 8.143564 3.051623 4.220264 4.676698 0.000000 36 H 9.884991 2.508026 4.710709 4.521313 1.771463 37 H 8.978670 2.481899 4.887173 4.824644 1.768657 38 H 8.657691 4.021543 2.529931 3.476781 3.440753 39 H 10.394501 4.259543 4.486745 4.652164 3.443399 40 H 13.879113 4.514131 6.118356 4.702428 6.482714 41 H 12.867567 5.747760 6.554958 6.208625 5.499045 42 H 11.900067 4.686926 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588958 5.145639 5.893026 44 H 11.350314 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867989 6.892918 6.635769 46 H 4.588670 5.532927 4.465379 5.913548 3.687800 47 H 2.665194 8.940579 7.656427 8.957670 8.102576 48 H 2.666931 8.006111 6.663968 8.250456 5.947648 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028812 4.587621 2.402014 0.000000 40 H 5.014965 6.205173 5.974230 4.938198 0.000000 41 H 4.424298 6.190693 4.727869 2.497203 4.284116 42 H 6.213506 6.991146 4.555045 5.339324 4.215654 43 H 6.831301 5.669610 6.558453 8.232414 9.326652 44 H 7.099119 8.263961 3.743658 4.595570 6.582392 45 H 7.974336 6.750566 7.385416 9.197522 11.157812 46 H 5.407405 4.835884 4.356394 5.888403 9.426286 47 H 9.672782 8.510439 8.749166 10.620543 13.244715 48 H 7.710283 7.102993 6.418270 7.943946 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129898 0.000000 43 H 10.389996 7.450770 0.000000 44 H 5.499779 4.153195 9.282439 0.000000 45 H 11.556351 9.167823 2.261204 10.224052 0.000000 46 H 8.355387 8.021478 4.768568 7.681401 4.279781 47 H 13.081443 11.122957 4.704108 11.483410 2.451530 48 H 10.377532 10.221767 6.322812 9.308835 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694598080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296268687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000468 -0.000003604 -0.000002037 2 9 0.000000210 -0.000003767 -0.000001521 3 9 0.000000370 -0.000000419 -0.000001687 4 8 0.000000051 0.000001290 0.000000491 5 7 -0.000001144 -0.000002044 0.000003355 6 7 0.000000314 0.000000205 -0.000001315 7 7 -0.000000785 -0.000000296 0.000003868 8 7 -0.000001198 -0.000002720 0.000004950 9 7 -0.000000348 0.000005594 0.000002000 10 6 0.000000006 -0.000000392 -0.000000247 11 6 0.000000441 -0.000000704 -0.000002158 12 6 -0.000000408 -0.000001990 0.000001189 13 6 0.000000047 -0.000000481 -0.000000470 14 6 0.000000938 0.000001098 -0.000003421 15 6 0.000000410 -0.000000964 -0.000001815 16 6 0.000000211 -0.000002085 -0.000001221 17 6 0.000000247 0.000001323 -0.000000346 18 6 0.000000207 -0.000000669 -0.000001023 19 6 0.000000385 -0.000002142 -0.000001567 20 6 0.000000221 0.000001346 -0.000000827 21 6 -0.000000946 -0.000003123 0.000003106 22 6 0.000000147 -0.000002431 -0.000001295 23 6 0.000000299 -0.000000445 -0.000001108 24 6 0.000000133 0.000000736 -0.000000423 25 6 -0.000001703 -0.000000426 0.000005159 26 6 0.000000120 0.000000119 -0.000000251 27 6 0.000000092 0.000002664 0.000000073 28 6 -0.000000008 0.000001361 0.000000297 29 6 0.000000008 0.000003943 0.000000672 30 6 -0.000000170 0.000003254 0.000000882 31 6 0.000000148 0.000004691 0.000001159 32 1 0.000000629 -0.000002008 -0.000002794 33 1 -0.000000446 -0.000001730 0.000001729 34 1 -0.000000335 -0.000003411 0.000000555 35 1 0.000000827 0.000002351 -0.000002800 36 1 0.000001003 0.000001363 -0.000003699 37 1 0.000001270 0.000000749 -0.000004815 38 1 -0.000000434 0.000001594 0.000001825 39 1 0.000000136 0.000002677 -0.000000016 40 1 0.000000367 -0.000003501 -0.000002010 41 1 0.000000261 0.000002680 -0.000000648 42 1 -0.000000859 -0.000004626 0.000002621 43 1 0.000000168 -0.000003486 -0.000001332 44 1 -0.000001535 0.000000346 0.000006160 45 1 0.000000118 -0.000001375 -0.000000700 46 1 0.000000111 0.000003160 0.000000024 47 1 -0.000000030 0.000000856 0.000000353 48 1 -0.000000017 0.000005439 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006160 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000078 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= 6.37D-12 DEPred=-1.39D-11 R=-4.56D-01 Trust test=-4.56D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.05992190D-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: 0.32472 0.67528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 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-0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.169997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591615 2.605002 2 9 0 -3.552943 -0.920459 1.743595 3 9 0 -6.929925 -0.948423 -1.487230 4 8 0 -0.781897 0.294409 -1.226492 5 7 0 -2.161053 1.985834 0.795430 6 7 0 1.557124 -1.052897 0.243441 7 7 0 -1.950191 2.721885 -0.316283 8 7 0 -3.767413 3.465815 0.787337 9 7 0 8.635613 0.817403 -1.739849 10 6 0 -1.499675 -0.194223 -0.122509 11 6 0 -0.867839 -1.558422 0.270551 12 6 0 -1.360720 0.809224 1.041896 13 6 0 -2.968095 -0.399480 -0.485019 14 6 0 -0.773109 -2.485088 -0.938210 15 6 0 0.485779 -1.379691 0.890911 16 6 0 -3.928624 -0.755499 0.453834 17 6 0 -3.409842 -0.237387 -1.795166 18 6 0 2.648442 -0.944551 1.073024 19 6 0 -5.262025 -0.945825 0.152880 20 6 0 -4.739060 -0.419185 -2.150576 21 6 0 -3.254290 2.433114 1.428330 22 6 0 2.387833 -1.199249 2.391996 23 6 0 -5.642917 -0.770317 -1.165499 24 6 0 3.942549 -0.573192 0.491532 25 6 0 -2.938425 3.596715 -0.272039 26 6 0 5.117091 -0.566010 1.250332 27 6 0 4.007930 -0.215484 -0.858618 28 6 0 6.324077 -0.208065 0.682063 29 6 0 5.210732 0.143269 -1.437236 30 6 0 6.377868 0.149755 -0.668844 31 6 0 7.623598 0.518322 -1.260301 32 1 0 -1.528122 -1.995594 1.020877 33 1 0 -0.314387 1.100777 1.115769 34 1 0 -1.681947 0.381178 1.986599 35 1 0 -0.089569 -2.061807 -1.669584 36 1 0 -1.750882 -2.614198 -1.399433 37 1 0 -0.400404 -3.461568 -0.634114 38 1 0 -1.004131 1.236120 -1.314559 39 1 0 -2.679876 0.031761 -2.543816 40 1 0 -5.973354 -1.216767 0.917394 41 1 0 -5.075838 -0.292627 -3.168444 42 1 0 -3.625302 1.984708 2.334756 43 1 0 3.061753 -1.176702 3.230775 44 1 0 -3.056499 4.353971 -1.028589 45 1 0 5.093235 -0.849737 2.293125 46 1 0 3.098795 -0.222827 -1.441272 47 1 0 7.227961 -0.206446 1.273756 48 1 0 5.254345 0.419892 -2.480741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532008 4.239813 6.277807 0.000000 5 N 4.945820 3.359005 6.046697 2.975089 0.000000 6 N 2.557870 5.327361 8.662340 3.073590 4.833572 7 N 5.861028 4.480913 6.296033 2.843594 1.349866 8 N 7.011082 4.494422 5.887329 4.798607 2.184217 9 N 9.332587 12.795133 15.667417 9.445981 11.151720 10 C 3.792994 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549693 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824994 14 C 3.953192 4.167447 6.369391 2.794421 4.992098 15 C 1.745063 4.153220 7.799629 2.982115 4.282709 16 C 5.203664 1.353452 3.579491 3.718561 3.279620 17 C 6.194918 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237581 9.914637 4.311615 5.638746 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787853 3.381573 5.783215 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037029 5.778074 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607277 11.057441 5.101444 6.625325 25 C 6.977955 4.984504 6.169849 4.057933 2.082963 26 C 4.699758 8.691284 12.360060 6.455466 7.725945 27 C 4.959937 8.027160 10.980393 4.830918 6.755592 28 C 6.070184 9.959411 13.450744 7.374953 8.764900 29 C 6.275320 9.383559 12.189743 5.998238 7.919788 30 C 6.752023 10.275515 13.378083 7.182905 8.855984 31 C 8.175698 11.662270 14.629007 8.408544 10.105395 32 H 2.792024 2.403775 6.047036 3.294182 4.037722 33 H 3.250919 3.868824 7.398659 2.520908 2.072708 34 H 3.180733 2.292147 6.432465 3.337899 2.055079 35 H 4.378751 4.994739 6.932773 2.495477 5.172112 36 H 4.823061 3.999349 5.441048 3.070642 5.113312 37 H 3.908740 4.695661 7.048287 3.821493 5.900650 38 H 5.136575 4.527647 6.317997 0.971577 2.520436 39 H 6.388161 4.477819 4.487767 2.325220 3.903606 40 H 6.927742 2.574645 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646002 2.965587 5.842206 4.860510 2.124513 43 H 2.444681 6.784657 11.051937 6.066717 6.573450 44 H 7.932853 5.979220 6.582489 4.657577 3.120407 45 H 4.431690 8.663912 12.603856 6.943626 7.931472 46 H 4.881840 7.407812 10.055040 3.920897 6.127562 47 H 6.771004 10.814733 14.443660 8.405946 9.653418 48 H 7.094601 9.859507 12.301048 6.166450 8.256730 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004661 2.252489 0.000000 9 N 7.585280 10.849555 12.931969 0.000000 10 C 3.196132 2.957059 4.400720 10.313255 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552301 2.418760 3.593668 10.376168 1.543390 13 C 4.629817 3.287479 4.147084 11.734626 1.526369 14 C 2.979507 5.374466 6.881615 10.003656 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497830 4.074246 4.237536 12.850927 2.558710 17 C 5.430628 3.615932 4.528895 12.091676 2.539367 18 C 1.375108 6.043207 7.790772 6.845653 4.381685 19 C 6.820591 4.963915 4.700954 14.136328 3.846561 20 C 6.765711 4.583530 4.966756 13.437996 3.828483 21 C 6.058542 2.197211 1.319333 12.410386 3.519471 22 C 2.308199 6.444262 7.888270 7.757176 4.737671 23 C 7.342040 5.152948 5.027515 14.378010 4.311168 24 C 2.445797 6.799595 8.708881 5.379374 5.489851 25 C 6.488033 1.320565 1.351530 11.993224 4.057533 26 C 3.731522 7.950535 9.767517 4.820271 6.767902 27 C 2.814648 6.664944 8.758830 4.822746 5.556619 28 C 4.861067 8.834297 10.739955 3.501492 7.865024 29 C 4.195752 7.693153 9.828281 3.503690 6.846310 30 C 5.051555 8.723343 10.772346 2.586546 7.903953 31 C 6.444538 9.869361 11.943017 1.159134 9.221518 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983592 2.711940 4.198173 9.398796 2.148316 34 H 3.948006 3.294560 3.911826 10.978559 2.193774 35 H 2.718302 5.308206 7.079379 9.188231 2.805300 36 H 4.009938 5.448552 6.768673 10.943997 2.747712 37 H 3.225478 6.382628 7.832363 10.058919 3.485065 38 H 3.771868 2.024620 4.126166 9.658202 1.926766 39 H 5.186275 3.568068 4.906327 11.371187 2.703085 40 H 7.562352 5.763747 5.177806 14.987352 4.705402 41 H 7.497677 5.195361 5.611245 13.830291 4.698548 42 H 6.360675 3.221403 2.146713 12.972858 3.912057 43 H 3.347149 7.273252 8.611670 7.729908 5.745991 44 H 7.220651 2.096426 2.142850 12.235959 4.891906 45 H 4.092255 8.317171 9.970078 5.620736 7.052052 46 H 2.429820 5.952242 8.106639 5.641594 4.783918 47 H 5.825498 9.764314 11.602602 3.480167 8.838627 48 H 4.822833 7.866981 10.067278 3.484238 7.180193 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531869 3.652837 1.392085 3.569159 4.867826 18 C 3.658556 4.376080 5.854065 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367906 22 C 3.902427 4.461881 6.132113 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508053 6.981463 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145262 6.625462 8.270997 6.570163 4.715964 27 C 5.181856 5.786570 6.988444 5.292993 4.101436 28 C 7.329151 7.760184 9.367132 7.627593 5.958359 29 C 6.539213 7.055039 8.251939 6.554666 5.483143 30 C 7.503373 7.952816 9.363891 7.625708 6.284008 31 C 8.874732 9.279154 10.659614 8.923503 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747319 3.731809 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157657 5.039498 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319239 6.970772 42 H 4.941490 2.860346 3.750654 6.231083 5.504985 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785246 7.210740 7.007645 45 H 6.334622 6.780211 8.538492 6.894192 4.845173 46 H 4.521984 5.207546 6.144329 4.512487 3.688532 47 H 8.268993 8.651635 10.348435 8.608260 6.854203 48 H 6.997462 7.504641 8.500752 6.866478 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188878 6.810073 4.132191 4.811312 22 C 6.622010 7.215992 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707101 1.466546 9.218337 9.076057 25 C 4.522074 4.152407 7.324300 5.119994 4.785252 26 C 9.082691 9.060443 2.503789 10.443884 10.427437 27 C 8.062446 7.476693 2.472041 9.353534 8.844235 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376127 8.636394 3.748345 10.648626 9.991175 30 C 10.406904 9.859905 4.259135 11.720181 11.229662 31 C 11.747966 11.072216 5.686526 13.045309 12.430077 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116628 4.454891 3.600493 5.440115 5.705876 34 H 2.947705 4.203569 4.620004 4.235614 5.206029 35 H 4.577520 3.790579 4.033221 5.596525 4.954526 36 H 3.410560 2.925403 5.315526 4.185842 3.783055 37 H 4.577638 4.560713 4.306408 5.530252 5.511778 38 H 3.955556 2.861756 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079580 42 H 3.337456 4.694719 7.037925 4.003433 5.209354 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391184 4.668303 8.064580 5.860721 5.183906 45 H 9.207921 9.454702 2.733980 10.574558 10.798420 46 H 7.297930 6.518267 2.654316 8.542094 7.872334 47 H 11.200140 11.071680 4.642962 12.561959 12.449133 48 H 9.711858 8.716086 4.613208 10.926811 10.034003 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855569 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213781 8.082016 0.000000 26 C 8.894180 3.025432 11.029767 1.398348 9.194413 27 C 8.061330 3.762844 9.671653 1.398261 7.945363 28 C 9.963827 4.404580 12.121822 2.416876 10.058857 29 C 9.225587 4.943088 10.895420 2.416971 8.927078 30 C 10.118811 5.206623 12.066171 2.792830 9.941444 31 C 11.367656 6.610791 13.329291 4.220242 11.045791 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771057 6.090846 4.616639 3.878311 34 H 2.644687 4.384656 5.191430 5.897542 4.125513 35 H 6.310059 4.835076 5.723786 4.810861 6.487525 36 H 5.977611 5.788435 4.313069 6.336925 6.423139 37 H 6.866266 4.695710 5.916853 5.335825 7.509461 38 H 3.744256 5.583457 5.056318 5.568233 3.225020 39 H 4.677006 7.180480 3.364923 7.309981 4.235176 40 H 4.579956 8.490242 2.155678 9.945888 5.813360 41 H 5.646063 9.351302 2.135780 9.736809 5.299498 42 H 1.077184 6.804311 4.890064 8.198336 3.140979 43 H 7.494797 1.076210 9.760311 2.939980 8.429553 44 H 3.124942 8.495846 5.741657 8.693353 1.076915 45 H 9.011445 2.729676 11.279776 2.155525 9.531976 46 H 7.459915 4.019056 8.763180 2.137852 7.239063 47 H 10.810586 5.065862 13.112110 3.397103 10.963984 48 H 9.577618 5.880652 11.040688 3.397269 9.060466 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111396 8.060216 7.485266 8.364350 33 H 5.683066 4.930839 6.780145 6.161298 6.991106 34 H 6.904069 6.389520 8.132984 7.699887 8.489143 35 H 6.154074 4.566845 7.078238 5.745393 6.907983 36 H 7.641033 6.261808 8.679117 7.487932 8.616831 37 H 6.509849 5.479130 7.585264 6.717492 7.680353 38 H 6.877186 5.237919 7.731416 6.311409 7.489395 39 H 8.691696 6.901288 9.567391 7.968603 9.250522 40 H 11.114509 10.187386 12.340975 11.509898 12.527419 41 H 11.112881 9.373158 12.032939 10.440335 11.731627 42 H 9.171236 8.561818 10.321327 9.782347 10.604342 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808530 8.415163 10.570416 9.286770 10.334995 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306417 3.327111 0.000000 34 H 9.856689 2.570083 1.773806 0.000000 35 H 8.143557 3.051623 4.220269 4.676700 0.000000 36 H 9.884984 2.508026 4.710711 4.521310 1.771463 37 H 8.978654 2.481899 4.887174 4.824643 1.768657 38 H 8.657706 4.021543 2.529932 3.476781 3.440754 39 H 10.394504 4.259547 4.486745 4.652162 3.443399 40 H 13.879121 4.514131 6.118355 4.702426 6.482706 41 H 12.867568 5.747765 6.554957 6.208622 5.499041 42 H 11.900104 4.686924 3.637227 2.543453 6.701525 43 H 6.622182 5.159572 4.588953 5.145644 5.893027 44 H 11.350346 6.844942 4.764527 5.173377 7.097588 45 H 4.571778 6.839149 5.867968 6.892909 6.635784 46 H 4.588670 5.532923 4.465445 5.913596 3.687769 47 H 2.665194 8.940581 7.656423 8.957673 8.102584 48 H 2.666931 8.006108 6.664028 8.250501 5.947624 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028819 4.587625 2.402014 0.000000 40 H 5.014955 6.205166 5.974233 4.938198 0.000000 41 H 4.424299 6.190695 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339316 4.215651 43 H 6.831302 5.669613 6.558444 8.232411 9.326656 44 H 7.099123 8.263964 3.743660 4.595569 6.582402 45 H 7.974349 6.750588 7.385394 9.197514 11.157811 46 H 5.407382 4.835839 4.356441 5.888416 9.426299 47 H 9.672789 8.510448 8.749155 10.620538 13.244715 48 H 7.710262 7.102953 6.418311 7.943959 11.844290 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389995 7.450777 0.000000 44 H 5.499780 4.153195 9.282432 0.000000 45 H 11.556346 9.167808 2.261197 10.224017 0.000000 46 H 8.355394 8.021539 4.768572 7.681473 4.279781 47 H 13.081439 11.122959 4.704106 11.483393 2.451529 48 H 10.377538 10.221829 6.322815 9.308912 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688304843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289975510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000349 -0.000003468 -0.000002095 2 9 0.000000208 -0.000003804 -0.000001329 3 9 0.000000426 -0.000000414 -0.000001640 4 8 -0.000000059 0.000001495 0.000000516 5 7 -0.000000673 -0.000001889 0.000002655 6 7 0.000000364 0.000000218 -0.000001207 7 7 -0.000001140 -0.000000212 0.000003925 8 7 -0.000001451 -0.000002385 0.000004798 9 7 -0.000000180 0.000005665 0.000001870 10 6 0.000000049 -0.000000357 -0.000000197 11 6 0.000000549 -0.000000702 -0.000002140 12 6 -0.000000396 -0.000002010 0.000001246 13 6 0.000000200 -0.000000372 -0.000000676 14 6 0.000000940 0.000001068 -0.000003452 15 6 0.000000368 -0.000001098 -0.000001765 16 6 0.000000207 -0.000002090 -0.000001161 17 6 0.000000109 0.000001304 -0.000000465 18 6 0.000000294 -0.000000562 -0.000001042 19 6 0.000000228 -0.000002156 -0.000001556 20 6 0.000000275 0.000001329 -0.000000717 21 6 -0.000001074 -0.000003256 0.000003520 22 6 0.000000273 -0.000002515 -0.000001462 23 6 0.000000331 -0.000000383 -0.000001413 24 6 0.000000143 0.000000737 -0.000000392 25 6 -0.000001160 -0.000000833 0.000005105 26 6 -0.000000000 0.000000073 -0.000000364 27 6 0.000000074 0.000002673 0.000000209 28 6 -0.000000030 0.000001304 0.000000367 29 6 -0.000000090 0.000003970 0.000000662 30 6 -0.000000059 0.000003290 0.000000809 31 6 -0.000000113 0.000004603 0.000001383 32 1 0.000000601 -0.000002030 -0.000002783 33 1 -0.000000536 -0.000001719 0.000001702 34 1 -0.000000315 -0.000003460 0.000000613 35 1 0.000000821 0.000002348 -0.000002793 36 1 0.000001006 0.000001356 -0.000003697 37 1 0.000001272 0.000000757 -0.000004817 38 1 -0.000000415 0.000001488 0.000001860 39 1 0.000000105 0.000002643 0.000000048 40 1 0.000000333 -0.000003503 -0.000001958 41 1 0.000000289 0.000002660 -0.000000567 42 1 -0.000000958 -0.000004706 0.000002833 43 1 0.000000172 -0.000003495 -0.000001330 44 1 -0.000001582 0.000000342 0.000006190 45 1 0.000000134 -0.000001424 -0.000000748 46 1 0.000000155 0.000003211 0.000000041 47 1 -0.000000026 0.000000818 0.000000327 48 1 -0.000000017 0.000005493 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001974 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 0.000000034 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= 5.09D-11 DEPred=-3.17D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.58552200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 0.00000 -1.01600 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0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.017333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591630 2.605004 2 9 0 -3.552940 -0.920439 1.743602 3 9 0 -6.929929 -0.948418 -1.487215 4 8 0 -0.781896 0.294392 -1.226501 5 7 0 -2.161039 1.985836 0.795413 6 7 0 1.557120 -1.052902 0.243445 7 7 0 -1.950180 2.721876 -0.316308 8 7 0 -3.767394 3.465823 0.787316 9 7 0 8.635599 0.817443 -1.739839 10 6 0 -1.499672 -0.194230 -0.122513 11 6 0 -0.867842 -1.558430 0.270555 12 6 0 -1.360710 0.809225 1.041885 13 6 0 -2.968094 -0.399483 -0.485018 14 6 0 -0.773114 -2.485103 -0.938201 15 6 0 0.485776 -1.379700 0.890915 16 6 0 -3.928623 -0.755489 0.453841 17 6 0 -3.409843 -0.237401 -1.795165 18 6 0 2.648439 -0.944559 1.073028 19 6 0 -5.262026 -0.945811 0.152892 20 6 0 -4.739063 -0.419197 -2.150571 21 6 0 -3.254271 2.433125 1.428315 22 6 0 2.387832 -1.199263 2.391998 23 6 0 -5.642920 -0.770314 -1.165489 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938411 3.596710 -0.272066 26 6 0 5.117094 -0.566056 1.250323 27 6 0 4.007915 -0.215432 -0.858600 28 6 0 6.324078 -0.208100 0.682057 29 6 0 5.210714 0.143332 -1.437216 30 6 0 6.377858 0.149775 -0.668836 31 6 0 7.623586 0.518352 -1.260292 32 1 0 -1.528127 -1.995595 1.020883 33 1 0 -0.314376 1.100773 1.115751 34 1 0 -1.681934 0.381187 1.986592 35 1 0 -0.089572 -2.061828 -1.669577 36 1 0 -1.750888 -2.614211 -1.399424 37 1 0 -0.400413 -3.461582 -0.634099 38 1 0 -1.004128 1.236102 -1.314575 39 1 0 -2.679877 0.031736 -2.543819 40 1 0 -5.973355 -1.216743 0.917409 41 1 0 -5.075842 -0.292647 -3.168440 42 1 0 -3.625280 1.984729 2.334747 43 1 0 3.061753 -1.176715 3.230777 44 1 0 -3.056486 4.353959 -1.028622 45 1 0 5.093246 -0.849829 2.293104 46 1 0 3.098773 -0.222742 -1.441245 47 1 0 7.227969 -0.206517 1.273739 48 1 0 5.254319 0.419998 -2.480711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532016 4.239813 6.277807 0.000000 5 N 4.945830 3.359000 6.046697 2.975089 0.000000 6 N 2.557870 5.327357 8.662339 3.073588 4.833560 7 N 5.861041 4.480906 6.296029 2.843592 1.349866 8 N 7.011092 4.494415 5.887329 4.798607 2.184217 9 N 9.332587 12.795119 15.667410 9.445968 11.151683 10 C 3.793000 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549703 2.879239 6.364107 2.397010 1.444192 13 C 4.968303 2.362242 4.123332 2.410544 2.824993 14 C 3.953188 4.167454 6.369394 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194920 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237576 9.914635 4.311616 5.638737 19 C 6.511296 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125807 4.594476 21 C 5.787862 3.381568 5.783218 4.211278 1.340071 22 C 1.711849 5.982552 10.096133 5.037035 5.778076 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607269 11.057438 5.101441 6.625308 25 C 6.977966 4.984496 6.169845 4.057931 2.082963 26 C 4.699758 8.691283 12.360060 6.455472 7.725951 27 C 4.959935 8.027142 10.980385 4.830896 6.755541 28 C 6.070184 9.959407 13.450744 7.374955 8.764896 29 C 6.275319 9.383541 12.189734 5.998216 7.919734 30 C 6.752022 10.275503 13.378078 7.182895 8.855953 31 C 8.175697 11.662257 14.629002 8.408533 10.105360 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250934 3.868823 7.398660 2.520906 2.072708 34 H 3.180740 2.292147 6.432468 3.337899 2.055079 35 H 4.378747 4.994745 6.932779 2.495476 5.172111 36 H 4.823058 3.999359 5.441052 3.070638 5.113313 37 H 3.908732 4.695668 7.048289 3.821493 5.900649 38 H 5.136587 4.527644 6.317994 0.971577 2.520435 39 H 6.388163 4.477818 4.487767 2.325220 3.903610 40 H 6.927741 2.574646 2.601778 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646007 2.965583 5.842212 4.860510 2.124513 43 H 2.444682 6.784654 11.051936 6.066723 6.573453 44 H 7.932865 5.979211 6.582482 4.657575 3.120406 45 H 4.431690 8.663918 12.603859 6.943641 7.931502 46 H 4.881837 7.407788 10.055028 3.920859 6.127485 47 H 6.771005 10.814733 14.443662 8.405953 9.653429 48 H 7.094599 9.859483 12.301036 6.166418 8.256656 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585280 10.849517 12.931924 0.000000 10 C 3.196126 2.957057 4.400719 10.313242 0.000000 11 C 2.477243 4.453861 5.823878 10.000092 1.553948 12 C 3.552289 2.418759 3.593668 10.376138 1.543390 13 C 4.629814 3.287475 4.147083 11.734615 1.526369 14 C 2.979510 5.374464 6.881615 10.003665 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497827 4.074240 4.237531 12.850915 2.558710 17 C 5.430626 3.615931 4.528898 12.091668 2.539366 18 C 1.375108 6.043202 7.790764 6.845652 4.381682 19 C 6.820589 4.963910 4.700950 14.136318 3.846561 20 C 6.765709 4.583528 4.966759 13.437990 3.828483 21 C 6.058530 2.197211 1.319333 12.410344 3.519471 22 C 2.308199 6.444268 7.888272 7.757175 4.737673 23 C 7.342038 5.152944 5.027514 14.378002 4.311168 24 C 2.445796 6.799581 8.708862 5.379374 5.489845 25 C 6.488023 1.320565 1.351530 11.993181 4.057531 26 C 3.731519 7.950547 9.767525 4.820271 6.767905 27 C 2.814650 6.664890 8.758773 4.822745 5.556599 28 C 4.861065 8.834299 10.739953 3.501492 7.865023 29 C 4.195753 7.693096 9.828219 3.503690 6.846289 30 C 5.051554 8.723314 10.772311 2.586546 7.903942 31 C 6.444538 9.869327 11.942976 1.159134 9.221505 32 H 3.318408 4.921457 5.907280 10.901197 2.133795 33 H 2.983577 2.711940 4.198174 9.398761 2.148315 34 H 3.947993 3.294560 3.911826 10.978529 2.193775 35 H 2.718305 5.308203 7.079379 9.188239 2.805301 36 H 4.009941 5.448549 6.768673 10.944005 2.747712 37 H 3.225486 6.382626 7.832363 10.058938 3.485065 38 H 3.771864 2.024617 4.126165 9.658181 1.926766 39 H 5.186273 3.568069 4.906333 11.371179 2.703085 40 H 7.562350 5.763741 5.177800 14.987342 4.705402 41 H 7.497675 5.195361 5.611251 13.830286 4.698547 42 H 6.360662 3.221403 2.146714 12.972817 3.912058 43 H 3.347148 7.273259 8.611673 7.729906 5.745993 44 H 7.220641 2.096426 2.142850 12.235915 4.891904 45 H 4.092252 8.317208 9.970114 5.620737 7.052063 46 H 2.429823 5.952158 8.106555 5.641594 4.783886 47 H 5.825496 9.764331 11.602616 3.480167 8.838631 48 H 4.822835 7.866898 10.067191 3.484237 7.180165 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811211 20 C 4.705959 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430220 5.995457 5.367904 22 C 3.902427 4.461882 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508037 6.981458 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490045 6.151604 26 C 6.145260 6.625465 8.270999 6.570155 4.715962 27 C 5.181857 5.786527 6.988429 5.293013 4.101437 28 C 7.329149 7.760180 9.367131 7.627589 5.958358 29 C 6.539214 7.054996 8.251923 6.554684 5.483143 30 C 7.503372 7.952790 9.363882 7.625716 6.284007 31 C 8.874732 9.279127 10.659604 8.923512 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039497 3.415598 5.665204 6.461241 41 H 5.579978 5.722165 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750657 6.231086 5.504981 43 H 4.934606 5.319152 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334618 6.780232 8.538499 6.894174 4.845170 46 H 4.521986 5.207483 6.144305 4.512520 3.688533 47 H 8.268991 8.651641 10.348438 8.608250 6.854202 48 H 6.997463 7.504584 8.500730 6.866506 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188883 6.810063 4.132190 4.811317 22 C 6.622009 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707098 1.466545 9.218332 9.076054 25 C 4.522068 4.152408 7.324294 5.119988 4.785252 26 C 9.082691 9.060446 2.503789 10.443884 10.427439 27 C 8.062431 7.476682 2.472041 9.353522 8.844226 28 C 10.269839 10.044237 3.769025 11.621619 11.421971 29 C 9.376111 8.636381 3.748344 10.648613 9.991165 30 C 10.406895 9.859899 4.259134 11.720173 11.229657 31 C 11.747955 11.072208 5.686526 13.045300 12.430072 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116627 4.454892 3.600483 5.440115 5.705877 34 H 2.947706 4.203571 4.619992 4.235616 5.206032 35 H 4.577525 3.790581 4.033221 5.596532 4.954529 36 H 3.410568 2.925401 5.315527 4.185850 3.783055 37 H 4.577643 4.560711 4.306412 5.530257 5.511776 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694726 7.037912 4.003435 5.209362 43 H 7.533536 8.247664 2.209210 8.877612 9.507128 44 H 5.391176 4.668302 8.064576 5.860713 5.183904 45 H 9.207927 9.454710 2.733979 10.574563 10.798425 46 H 7.297908 6.518248 2.654315 8.542076 7.872319 47 H 11.200141 11.071684 4.642962 12.561960 12.449136 48 H 9.711838 8.716068 4.613208 10.926793 10.033989 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763978 8.793901 0.000000 24 C 7.855550 2.533939 9.729631 0.000000 25 C 2.084465 7.646401 5.213778 8.082000 0.000000 26 C 8.894185 3.025433 11.029768 1.398347 9.194425 27 C 8.061277 3.762842 9.671643 1.398261 7.945306 28 C 9.963822 4.404581 12.121821 2.416876 10.058858 29 C 9.225529 4.943086 10.895410 2.416971 8.927016 30 C 10.118777 5.206622 12.066165 2.792830 9.941411 31 C 11.367618 6.610790 13.329284 4.220241 11.045752 32 H 4.770654 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771061 6.090846 4.616620 3.878311 34 H 2.644687 4.384652 5.191433 5.897525 4.125514 35 H 6.310060 4.835074 5.723791 4.810863 6.487524 36 H 5.977614 5.788434 4.313073 6.336928 6.423137 37 H 6.866267 4.695707 5.916855 5.335834 7.509459 38 H 3.744256 5.583465 5.056315 5.568228 3.225018 39 H 4.677012 7.180482 3.364922 7.309979 4.235179 40 H 4.579954 8.490240 2.155678 9.945883 5.813352 41 H 5.646070 9.351302 2.135780 9.736808 5.299500 42 H 1.077184 6.804308 4.890070 8.198315 3.140979 43 H 7.494797 1.076210 9.760310 2.939979 8.429559 44 H 3.124942 8.495853 5.741651 8.693339 1.076915 45 H 9.011476 2.729679 11.279780 2.155525 9.532015 46 H 7.459837 4.019052 8.763166 2.137852 7.238976 47 H 10.810595 5.065864 13.112112 3.397103 10.964002 48 H 9.577540 5.880650 11.040673 3.397268 9.060377 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683071 4.930786 6.780140 6.161245 6.991076 34 H 6.904067 6.389480 8.132976 7.699846 8.489117 35 H 6.154066 4.566865 7.078233 5.745411 6.907989 36 H 7.641026 6.261824 8.679113 7.487948 8.616837 37 H 6.509839 5.479164 7.585261 6.717525 7.680368 38 H 6.877197 5.237885 7.731420 6.311374 7.489380 39 H 8.691699 6.901276 9.567393 7.968591 9.250517 40 H 11.114508 10.187374 12.340973 11.509886 12.527411 41 H 11.112883 9.373151 12.032940 10.440328 11.731624 42 H 9.171237 8.561766 10.321318 9.782292 10.604308 43 H 2.918824 4.306076 4.251700 5.305726 5.288016 44 H 9.808545 8.415106 10.570420 9.286706 10.334963 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306384 3.327114 0.000000 34 H 9.856661 2.570086 1.773806 0.000000 35 H 8.143565 3.051623 4.220264 4.676699 0.000000 36 H 9.884992 2.508027 4.710709 4.521313 1.771463 37 H 8.978672 2.481899 4.887173 4.824644 1.768657 38 H 8.657688 4.021543 2.529932 3.476781 3.440753 39 H 10.394498 4.259543 4.486746 4.652164 3.443398 40 H 13.879112 4.514131 6.118355 4.702428 6.482713 41 H 12.867564 5.747760 6.554958 6.208625 5.499043 42 H 11.900065 4.686925 3.637227 2.543453 6.701527 43 H 6.622181 5.159573 4.588958 5.145641 5.893025 44 H 11.350307 6.844939 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867996 6.892925 6.635765 46 H 4.588670 5.532927 4.465367 5.913540 3.687806 47 H 2.665194 8.940579 7.656431 8.957675 8.102573 48 H 2.666931 8.006112 6.663959 8.250449 5.947652 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028811 4.587620 2.402014 0.000000 40 H 5.014965 6.205172 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213504 6.991145 4.555045 5.339323 4.215652 43 H 6.831301 5.669610 6.558453 8.232414 9.326653 44 H 7.099119 8.263961 3.743658 4.595571 6.582392 45 H 7.974332 6.750559 7.385420 9.197523 11.157814 46 H 5.407410 4.835894 4.356382 5.888397 9.426282 47 H 9.672780 8.510435 8.749168 10.620543 13.244716 48 H 7.710287 7.103001 6.418260 7.943941 11.844273 41 42 43 44 45 41 H 0.000000 42 H 6.129897 0.000000 43 H 10.389996 7.450773 0.000000 44 H 5.499780 4.153195 9.282440 0.000000 45 H 11.556352 9.167833 2.261205 10.224060 0.000000 46 H 8.355383 8.021467 4.768567 7.681384 4.279781 47 H 13.081443 11.122964 4.704109 11.483415 2.451530 48 H 10.377527 10.221756 6.322811 9.308818 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695596668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297267258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2311 1741. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000417 -0.000003502 -0.000002011 2 9 0.000000182 -0.000003778 -0.000001474 3 9 0.000000367 -0.000000420 -0.000001684 4 8 -0.000000013 0.000001345 0.000000528 5 7 -0.000001035 -0.000001943 0.000003142 6 7 0.000000287 0.000000222 -0.000001273 7 7 -0.000000901 -0.000000265 0.000003999 8 7 -0.000001265 -0.000002559 0.000005022 9 7 -0.000000287 0.000005621 0.000001956 10 6 0.000000025 -0.000000388 -0.000000261 11 6 0.000000461 -0.000000701 -0.000002142 12 6 -0.000000396 -0.000001974 0.000001213 13 6 0.000000048 -0.000000467 -0.000000526 14 6 0.000000933 0.000001073 -0.000003439 15 6 0.000000461 -0.000001038 -0.000001856 16 6 0.000000231 -0.000002085 -0.000001253 17 6 0.000000229 0.000001323 -0.000000340 18 6 0.000000180 -0.000000601 -0.000001029 19 6 0.000000352 -0.000002143 -0.000001550 20 6 0.000000247 0.000001344 -0.000000805 21 6 -0.000000939 -0.000003266 0.000003189 22 6 0.000000186 -0.000002529 -0.000001324 23 6 0.000000314 -0.000000429 -0.000001157 24 6 0.000000128 0.000000742 -0.000000424 25 6 -0.000001544 -0.000000607 0.000005006 26 6 0.000000157 0.000000109 -0.000000274 27 6 0.000000123 0.000002696 0.000000041 28 6 0.000000013 0.000001380 0.000000188 29 6 0.000000098 0.000003954 0.000000730 30 6 -0.000000077 0.000003284 0.000000817 31 6 -0.000000140 0.000004601 0.000001328 32 1 0.000000642 -0.000002004 -0.000002805 33 1 -0.000000479 -0.000001723 0.000001728 34 1 -0.000000318 -0.000003432 0.000000552 35 1 0.000000823 0.000002349 -0.000002795 36 1 0.000001011 0.000001359 -0.000003697 37 1 0.000001270 0.000000749 -0.000004817 38 1 -0.000000412 0.000001546 0.000001848 39 1 0.000000126 0.000002661 -0.000000001 40 1 0.000000364 -0.000003499 -0.000001999 41 1 0.000000259 0.000002674 -0.000000641 42 1 -0.000000875 -0.000004616 0.000002647 43 1 0.000000177 -0.000003500 -0.000001318 44 1 -0.000001563 0.000000373 0.000006162 45 1 0.000000117 -0.000001395 -0.000000695 46 1 0.000000119 0.000003176 0.000000035 47 1 -0.000000064 0.000000837 0.000000343 48 1 -0.000000036 0.000005447 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001974 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 0.000000048 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= -4.41D-11 DEPred=-9.02D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.04401177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 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2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.528853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591611 2.605002 2 9 0 -3.552944 -0.920466 1.743592 3 9 0 -6.929923 -0.948426 -1.487236 4 8 0 -0.781896 0.294415 -1.226488 5 7 0 -2.161058 1.985834 0.795435 6 7 0 1.557125 -1.052895 0.243441 7 7 0 -1.950193 2.721889 -0.316274 8 7 0 -3.767420 3.465814 0.787343 9 7 0 8.635618 0.817389 -1.739853 10 6 0 -1.499675 -0.194220 -0.122507 11 6 0 -0.867838 -1.558420 0.270551 12 6 0 -1.360724 0.809224 1.041901 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485084 -0.938212 15 6 0 0.485780 -1.379688 0.890911 16 6 0 -3.928624 -0.755503 0.453831 17 6 0 -3.409840 -0.237383 -1.795167 18 6 0 2.648443 -0.944548 1.073024 19 6 0 -5.262025 -0.945830 0.152876 20 6 0 -4.739058 -0.419182 -2.150578 21 6 0 -3.254298 2.433110 1.428334 22 6 0 2.387834 -1.199244 2.391995 23 6 0 -5.642916 -0.770318 -1.165503 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938429 3.596718 -0.272030 26 6 0 5.117090 -0.565997 1.250333 27 6 0 4.007934 -0.215499 -0.858623 28 6 0 6.324077 -0.208056 0.682064 29 6 0 5.210736 0.143251 -1.437242 30 6 0 6.377870 0.149748 -0.668847 31 6 0 7.623601 0.518311 -1.260306 32 1 0 -1.528120 -1.995593 1.020877 33 1 0 -0.314392 1.100778 1.115776 34 1 0 -1.681953 0.381176 1.986601 35 1 0 -0.089569 -2.061801 -1.669585 36 1 0 -1.750881 -2.614194 -1.399434 37 1 0 -0.400401 -3.461563 -0.634116 38 1 0 -1.004130 1.236125 -1.314554 39 1 0 -2.679874 0.031769 -2.543815 40 1 0 -5.973354 -1.216776 0.917388 41 1 0 -5.075835 -0.292621 -3.168447 42 1 0 -3.625312 1.984701 2.334757 43 1 0 3.061754 -1.176698 3.230775 44 1 0 -3.056502 4.353976 -1.028578 45 1 0 5.093232 -0.849711 2.293130 46 1 0 3.098801 -0.222851 -1.441280 47 1 0 7.227960 -0.206427 1.273759 48 1 0 5.254352 0.419862 -2.480751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532005 4.239813 6.277808 0.000000 5 N 4.945818 3.359007 6.046697 2.975090 0.000000 6 N 2.557870 5.327363 8.662340 3.073590 4.833576 7 N 5.861026 4.480916 6.296036 2.843596 1.349866 8 N 7.011081 4.494425 5.887329 4.798608 2.184217 9 N 9.332587 12.795138 15.667418 9.445984 11.151733 10 C 3.792993 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549692 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362241 4.123332 2.410545 2.824994 14 C 3.953193 4.167444 6.369389 2.794422 4.992099 15 C 1.745063 4.153220 7.799629 2.982114 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279621 17 C 6.194918 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311613 5.638749 19 C 6.511298 2.334947 2.339200 4.848959 4.315499 20 C 7.345607 4.101550 2.349470 4.125808 4.594474 21 C 5.787853 3.381575 5.783213 4.211278 1.340071 22 C 1.711849 5.982557 10.096135 5.037026 5.778074 23 C 7.454660 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607279 11.057441 5.101444 6.625331 25 C 6.977953 4.984507 6.169852 4.057934 2.082963 26 C 4.699758 8.691285 12.360059 6.455463 7.725944 27 C 4.959937 8.027165 10.980394 4.830923 6.755608 28 C 6.070184 9.959413 13.450744 7.374951 8.764902 29 C 6.275320 9.383565 12.189744 5.998243 7.919805 30 C 6.752024 10.275519 13.378083 7.182907 8.855994 31 C 8.175698 11.662274 14.629008 8.408547 10.105407 32 H 2.792024 2.403773 6.047038 3.294182 4.037722 33 H 3.250915 3.868824 7.398659 2.520909 2.072708 34 H 3.180734 2.292146 6.432463 3.337900 2.055078 35 H 4.378751 4.994736 6.932770 2.495477 5.172113 36 H 4.823062 3.999345 5.441045 3.070643 5.113312 37 H 3.908742 4.695657 7.048285 3.821494 5.900650 38 H 5.136572 4.527647 6.317998 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325221 3.903605 40 H 6.927743 2.574645 2.601779 5.816454 4.980481 41 H 8.293886 5.180879 2.587313 4.749076 5.422144 42 H 5.646003 2.965588 5.842202 4.860509 2.124512 43 H 2.444681 6.784659 11.051939 6.066714 6.573451 44 H 7.932850 5.979223 6.582493 4.657578 3.120407 45 H 4.431690 8.663911 12.603855 6.943621 7.931465 46 H 4.881841 7.407819 10.055042 3.920907 6.127585 47 H 6.771004 10.814734 14.443659 8.405943 9.653417 48 H 7.094601 9.859513 12.301050 6.166458 8.256752 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004665 2.252489 0.000000 9 N 7.585280 10.849567 12.931984 0.000000 10 C 3.196133 2.957060 4.400720 10.313260 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553948 12 C 3.552305 2.418760 3.593668 10.376178 1.543390 13 C 4.629818 3.287482 4.147085 11.734629 1.526369 14 C 2.979506 5.374468 6.881615 10.003653 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497831 4.074249 4.237538 12.850930 2.558710 17 C 5.430628 3.615934 4.528894 12.091677 2.539367 18 C 1.375108 6.043208 7.790776 6.845653 4.381685 19 C 6.820591 4.963919 4.700956 14.136330 3.846561 20 C 6.765711 4.583532 4.966755 13.437997 3.828483 21 C 6.058547 2.197211 1.319333 12.410401 3.519470 22 C 2.308199 6.444260 7.888271 7.757176 4.737671 23 C 7.342040 5.152951 5.027515 14.378012 4.311168 24 C 2.445797 6.799599 8.708887 5.379374 5.489853 25 C 6.488036 1.320565 1.351530 11.993237 4.057534 26 C 3.731522 7.950532 9.767516 4.820270 6.767902 27 C 2.814648 6.664959 8.758847 4.822746 5.556625 28 C 4.861067 8.834297 10.739958 3.501491 7.865025 29 C 4.195752 7.693170 9.828300 3.503691 6.846315 30 C 5.051555 8.723352 10.772358 2.586546 7.903956 31 C 6.444538 9.869371 11.943031 1.159134 9.221521 32 H 3.318407 4.921459 5.907281 10.901196 2.133795 33 H 2.983597 2.711939 4.198174 9.398808 2.148316 34 H 3.948011 3.294560 3.911826 10.978570 2.193774 35 H 2.718301 5.308208 7.079379 9.188229 2.805300 36 H 4.009937 5.448555 6.768672 10.943994 2.747712 37 H 3.225477 6.382630 7.832363 10.058913 3.485065 38 H 3.771868 2.024622 4.126167 9.658207 1.926766 39 H 5.186275 3.568069 4.906326 11.371188 2.703085 40 H 7.562353 5.763751 5.177808 14.987355 4.705402 41 H 7.497676 5.195363 5.611244 13.830291 4.698548 42 H 6.360680 3.221402 2.146713 12.972874 3.912056 43 H 3.347149 7.273249 8.611671 7.729908 5.745990 44 H 7.220653 2.096426 2.142850 12.235972 4.891907 45 H 4.092257 8.317161 9.970070 5.620736 7.052049 46 H 2.429819 5.952266 8.106663 5.641595 4.783927 47 H 5.825498 9.764309 11.602600 3.480166 8.838627 48 H 4.822833 7.867004 10.067304 3.484239 7.180201 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858305 4.479688 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376083 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869307 5.811212 20 C 4.705962 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995454 5.367908 22 C 3.902427 4.461882 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167892 6.493156 24 C 4.915216 5.508059 6.981464 5.285540 3.572003 25 C 5.581862 3.462035 4.001978 6.490048 6.151606 26 C 6.145262 6.625463 8.270997 6.570164 4.715964 27 C 5.181856 5.786583 6.988448 5.292988 4.101436 28 C 7.329152 7.760187 9.367132 7.627593 5.958360 29 C 6.539213 7.055052 8.251942 6.554660 5.483143 30 C 7.503373 7.952824 9.363893 7.625706 6.284008 31 C 8.874732 9.279164 10.659616 8.923500 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893526 4.194756 3.000041 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747319 3.731807 39 H 3.705783 3.898968 2.123131 3.542353 4.879643 40 H 5.157656 5.039497 3.415598 5.665193 6.461242 41 H 5.579981 5.722162 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750652 6.231081 5.504987 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785249 7.210741 7.007646 45 H 6.334623 6.780206 8.538490 6.894197 4.845174 46 H 4.521983 5.207564 6.144334 4.512477 3.688531 47 H 8.268994 8.651636 10.348434 8.608262 6.854203 48 H 6.997461 7.504659 8.500758 6.866470 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188875 6.810078 4.132190 4.811309 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707101 1.466546 9.218338 9.076056 25 C 4.522077 4.152408 7.324302 5.119998 4.785254 26 C 9.082691 9.060442 2.503789 10.443884 10.427436 27 C 8.062450 7.476696 2.472041 9.353537 8.844237 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376130 8.636396 3.748345 10.648629 9.991176 30 C 10.406907 9.859906 4.259135 11.720183 11.229662 31 C 11.747969 11.072216 5.686527 13.045311 12.430078 32 H 2.760758 3.816055 4.307098 3.974603 4.780515 33 H 4.116627 4.454892 3.600496 5.440115 5.705876 34 H 2.947703 4.203568 4.620010 4.235612 5.206028 35 H 4.577517 3.790577 4.033220 5.596522 4.954524 36 H 3.410556 2.925403 5.315526 4.185837 3.783054 37 H 4.577636 4.560713 4.306407 5.530249 5.511777 38 H 3.955557 2.861757 4.878233 5.004392 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694716 7.037931 4.003430 5.209350 43 H 7.533539 8.247662 2.209210 8.877616 9.507127 44 H 5.391188 4.668306 8.064581 5.860726 5.183910 45 H 9.207920 9.454700 2.733980 10.574558 10.798418 46 H 7.297935 6.518271 2.654316 8.542098 7.872337 47 H 11.200140 11.071678 4.642962 12.561959 12.449131 48 H 9.711863 8.716090 4.613208 10.926814 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855576 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213784 8.082021 0.000000 26 C 8.894182 3.025431 11.029766 1.398348 9.194410 27 C 8.061347 3.762844 9.671655 1.398261 7.945379 28 C 9.963831 4.404580 12.121821 2.416876 10.058857 29 C 9.225605 4.943089 10.895422 2.416971 8.927096 30 C 10.118823 5.206623 12.066171 2.792830 9.941454 31 C 11.367670 6.610791 13.329292 4.220242 11.045803 32 H 4.770652 4.224788 4.817997 5.677295 5.910543 33 H 3.242815 3.771056 6.090846 4.616646 3.878311 34 H 2.644687 4.384659 5.191429 5.897550 4.125513 35 H 6.310059 4.835077 5.723783 4.810859 6.487526 36 H 5.977609 5.788435 4.313066 6.336924 6.423141 37 H 6.866265 4.695710 5.916851 5.335823 7.509462 38 H 3.744257 5.583453 5.056319 5.568234 3.225021 39 H 4.677004 7.180479 3.364923 7.309980 4.235176 40 H 4.579956 8.490244 2.155678 9.945890 5.813364 41 H 5.646060 9.351301 2.135780 9.736809 5.299499 42 H 1.077184 6.804315 4.890060 8.198344 3.140979 43 H 7.494800 1.076210 9.760312 2.939980 8.429552 44 H 3.124942 8.495844 5.741662 8.693357 1.076915 45 H 9.011440 2.729675 11.279775 2.155525 9.531965 46 H 7.459938 4.019057 8.763183 2.137852 7.239088 47 H 10.810586 5.065862 13.112109 3.397103 10.963979 48 H 9.577642 5.880653 11.040690 3.397269 9.060492 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683066 4.930856 6.780149 6.161315 6.991117 34 H 6.904072 6.389533 8.132989 7.699901 8.489153 35 H 6.154076 4.566839 7.078239 5.745387 6.907981 36 H 7.641035 6.261803 8.679117 7.487927 8.616829 37 H 6.509852 5.479120 7.585265 6.717482 7.680348 38 H 6.877182 5.237927 7.731414 6.311418 7.489398 39 H 8.691694 6.901289 9.567389 7.968605 9.250522 40 H 11.114510 10.187389 12.340976 11.509902 12.527421 41 H 11.112879 9.373159 12.032937 10.440336 11.731627 42 H 9.171239 8.561834 10.321333 9.782365 10.604355 43 H 2.918820 4.306081 4.251699 5.305730 5.288019 44 H 9.808526 8.415179 10.570415 9.286788 10.335004 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306429 3.327109 0.000000 34 H 9.856700 2.570082 1.773805 0.000000 35 H 8.143554 3.051623 4.220271 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521308 1.771463 37 H 8.978648 2.481899 4.887175 4.824643 1.768657 38 H 8.657710 4.021543 2.529933 3.476781 3.440754 39 H 10.394504 4.259549 4.486746 4.652161 3.443399 40 H 13.879123 4.514130 6.118355 4.702424 6.482703 41 H 12.867568 5.747767 6.554957 6.208620 5.499040 42 H 11.900118 4.686922 3.637228 2.543453 6.701524 43 H 6.622183 5.159572 4.588952 5.145648 5.893028 44 H 11.350358 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839150 5.867961 6.892907 6.635789 46 H 4.588670 5.532922 4.465469 5.913613 3.687758 47 H 2.665194 8.940582 7.656423 8.957676 8.102586 48 H 2.666931 8.006107 6.664049 8.250518 5.947615 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028821 4.587626 2.402014 0.000000 40 H 5.014950 6.205162 5.974234 4.938198 0.000000 41 H 4.424300 6.190695 4.727871 2.497203 4.284116 42 H 6.213495 6.991141 4.555045 5.339313 4.215649 43 H 6.831302 5.669613 6.558441 8.232410 9.326658 44 H 7.099125 8.263965 3.743662 4.595570 6.582407 45 H 7.974354 6.750596 7.385386 9.197512 11.157810 46 H 5.407373 4.835823 4.356456 5.888420 9.426303 47 H 9.672791 8.510452 8.749150 10.620536 13.244716 48 H 7.710255 7.102940 6.418325 7.943962 11.844294 41 42 43 44 45 41 H 0.000000 42 H 6.129883 0.000000 43 H 10.389995 7.450781 0.000000 44 H 5.499783 4.153195 9.282429 0.000000 45 H 11.556345 9.167804 2.261195 10.224004 0.000000 46 H 8.355396 8.021560 4.768574 7.681498 4.279781 47 H 13.081437 11.122961 4.704105 11.483387 2.451529 48 H 10.377539 10.221852 6.322817 9.308939 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685573564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287244270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2282 2022. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2390 901. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000315 -0.000003363 -0.000002131 2 9 0.000000165 -0.000003815 -0.000001330 3 9 0.000000440 -0.000000413 -0.000001634 4 8 -0.000000126 0.000001613 0.000000522 5 7 -0.000000600 -0.000001960 0.000002599 6 7 0.000000385 0.000000218 -0.000001214 7 7 -0.000001094 -0.000000289 0.000003817 8 7 -0.000001430 -0.000002476 0.000004677 9 7 -0.000000176 0.000005675 0.000001823 10 6 0.000000030 -0.000000379 -0.000000158 11 6 0.000000555 -0.000000715 -0.000002121 12 6 -0.000000423 -0.000001992 0.000001220 13 6 0.000000219 -0.000000315 -0.000000688 14 6 0.000000927 0.000001027 -0.000003453 15 6 0.000000358 -0.000001190 -0.000001711 16 6 0.000000183 -0.000002097 -0.000001107 17 6 0.000000120 0.000001307 -0.000000462 18 6 0.000000268 -0.000000499 -0.000001001 19 6 0.000000269 -0.000002152 -0.000001520 20 6 0.000000255 0.000001327 -0.000000720 21 6 -0.000001094 -0.000003189 0.000003626 22 6 0.000000313 -0.000002602 -0.000001485 23 6 0.000000321 -0.000000381 -0.000001476 24 6 0.000000143 0.000000743 -0.000000383 25 6 -0.000001212 -0.000000716 0.000005216 26 6 0.000000024 0.000000063 -0.000000361 27 6 0.000000069 0.000002700 0.000000172 28 6 -0.000000024 0.000001302 0.000000368 29 6 -0.000000096 0.000003963 0.000000677 30 6 -0.000000051 0.000003290 0.000000756 31 6 -0.000000114 0.000004596 0.000001479 32 1 0.000000613 -0.000002036 -0.000002796 33 1 -0.000000560 -0.000001692 0.000001678 34 1 -0.000000291 -0.000003490 0.000000624 35 1 0.000000834 0.000002357 -0.000002804 36 1 0.000001014 0.000001352 -0.000003694 37 1 0.000001273 0.000000768 -0.000004821 38 1 -0.000000398 0.000001466 0.000001865 39 1 0.000000109 0.000002645 0.000000041 40 1 0.000000326 -0.000003505 -0.000001959 41 1 0.000000291 0.000002659 -0.000000558 42 1 -0.000000967 -0.000004717 0.000002853 43 1 0.000000183 -0.000003496 -0.000001332 44 1 -0.000001564 0.000000314 0.000006194 45 1 0.000000121 -0.000001428 -0.000000745 46 1 0.000000154 0.000003208 0.000000046 47 1 -0.000000033 0.000000822 0.000000328 48 1 -0.000000022 0.000005489 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001975 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 0.000000047 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= 4.55D-13 DEPred=-1.53D-11 R=-2.97D-02 Trust test=-2.97D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.86055485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 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0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.231200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591626 2.605004 2 9 0 -3.552940 -0.920442 1.743601 3 9 0 -6.929929 -0.948418 -1.487217 4 8 0 -0.781897 0.294395 -1.226500 5 7 0 -2.161041 1.985836 0.795415 6 7 0 1.557121 -1.052901 0.243444 7 7 0 -1.950182 2.721877 -0.316304 8 7 0 -3.767396 3.465822 0.787319 9 7 0 8.635601 0.817437 -1.739840 10 6 0 -1.499673 -0.194229 -0.122513 11 6 0 -0.867842 -1.558429 0.270554 12 6 0 -1.360711 0.809224 1.041886 13 6 0 -2.968094 -0.399483 -0.485018 14 6 0 -0.773114 -2.485101 -0.938203 15 6 0 0.485777 -1.379699 0.890914 16 6 0 -3.928623 -0.755490 0.453840 17 6 0 -3.409843 -0.237399 -1.795165 18 6 0 2.648439 -0.944558 1.073027 19 6 0 -5.262026 -0.945813 0.152890 20 6 0 -4.739063 -0.419195 -2.150572 21 6 0 -3.254273 2.433124 1.428317 22 6 0 2.387832 -1.199260 2.391997 23 6 0 -5.642920 -0.770315 -1.165490 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938413 3.596710 -0.272062 26 6 0 5.117094 -0.566049 1.250325 27 6 0 4.007917 -0.215440 -0.858603 28 6 0 6.324077 -0.208095 0.682058 29 6 0 5.210717 0.143323 -1.437219 30 6 0 6.377860 0.149772 -0.668837 31 6 0 7.623588 0.518348 -1.260293 32 1 0 -1.528126 -1.995595 1.020882 33 1 0 -0.314377 1.100774 1.115752 34 1 0 -1.681935 0.381185 1.986593 35 1 0 -0.089571 -2.061824 -1.669579 36 1 0 -1.750887 -2.614210 -1.399426 37 1 0 -0.400411 -3.461579 -0.634102 38 1 0 -1.004129 1.236105 -1.314573 39 1 0 -2.679877 0.031740 -2.543819 40 1 0 -5.973355 -1.216746 0.917408 41 1 0 -5.075842 -0.292644 -3.168440 42 1 0 -3.625282 1.984726 2.334749 43 1 0 3.061753 -1.176713 3.230777 44 1 0 -3.056488 4.353961 -1.028617 45 1 0 5.093244 -0.849815 2.293107 46 1 0 3.098777 -0.222755 -1.441250 47 1 0 7.227968 -0.206506 1.273742 48 1 0 5.254323 0.419982 -2.480715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327358 8.662339 3.073588 4.833562 7 N 5.861038 4.480907 6.296029 2.843592 1.349866 8 N 7.011089 4.494416 5.887329 4.798607 2.184217 9 N 9.332587 12.795121 15.667412 9.445971 11.151688 10 C 3.792999 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549700 2.879239 6.364107 2.397009 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167454 6.369394 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203665 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237576 9.914635 4.311616 5.638738 19 C 6.511296 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125807 4.594476 21 C 5.787859 3.381569 5.783218 4.211278 1.340071 22 C 1.711849 5.982553 10.096133 5.037034 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607270 11.057439 5.101442 6.625310 25 C 6.977964 4.984497 6.169845 4.057931 2.082963 26 C 4.699758 8.691283 12.360060 6.455471 7.725949 27 C 4.959936 8.027145 10.980387 4.830900 6.755548 28 C 6.070184 9.959407 13.450744 7.374955 8.764896 29 C 6.275319 9.383544 12.189736 5.998220 7.919742 30 C 6.752023 10.275505 13.378079 7.182897 8.855957 31 C 8.175697 11.662259 14.629004 8.408535 10.105365 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250932 3.868824 7.398660 2.520906 2.072708 34 H 3.180737 2.292147 6.432468 3.337899 2.055079 35 H 4.378748 4.994745 6.932779 2.495476 5.172111 36 H 4.823059 3.999359 5.441052 3.070639 5.113313 37 H 3.908734 4.695667 7.048290 3.821493 5.900649 38 H 5.136585 4.527644 6.317994 0.971577 2.520435 39 H 6.388163 4.477819 4.487767 2.325220 3.903609 40 H 6.927740 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646005 2.965584 5.842213 4.860510 2.124513 43 H 2.444682 6.784654 11.051936 6.066722 6.573452 44 H 7.932862 5.979212 6.582482 4.657575 3.120406 45 H 4.431690 8.663916 12.603859 6.943639 7.931497 46 H 4.881838 7.407792 10.055030 3.920865 6.127497 47 H 6.771005 10.814733 14.443662 8.405953 9.653426 48 H 7.094599 9.859487 12.301039 6.166424 8.256667 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004651 2.252489 0.000000 9 N 7.585280 10.849523 12.931930 0.000000 10 C 3.196127 2.957057 4.400720 10.313244 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552290 2.418760 3.593668 10.376142 1.543390 13 C 4.629815 3.287475 4.147084 11.734617 1.526369 14 C 2.979510 5.374464 6.881615 10.003664 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074240 4.237532 12.850917 2.558710 17 C 5.430627 3.615930 4.528898 12.091670 2.539366 18 C 1.375108 6.043203 7.790764 6.845652 4.381682 19 C 6.820589 4.963910 4.700951 14.136320 3.846561 20 C 6.765710 4.583528 4.966759 13.437991 3.828483 21 C 6.058532 2.197211 1.319333 12.410350 3.519471 22 C 2.308199 6.444267 7.888271 7.757175 4.737673 23 C 7.342039 5.152944 5.027515 14.378004 4.311168 24 C 2.445796 6.799583 8.708865 5.379374 5.489846 25 C 6.488025 1.320565 1.351530 11.993187 4.057531 26 C 3.731520 7.950545 9.767523 4.820271 6.767904 27 C 2.814650 6.664898 8.758781 4.822745 5.556602 28 C 4.861065 8.834299 10.739952 3.501492 7.865024 29 C 4.195753 7.693105 9.828229 3.503690 6.846293 30 C 5.051554 8.723318 10.772316 2.586546 7.903944 31 C 6.444538 9.869332 11.942982 1.159134 9.221507 32 H 3.318408 4.921457 5.907280 10.901197 2.133795 33 H 2.983579 2.711940 4.198173 9.398766 2.148315 34 H 3.947994 3.294561 3.911826 10.978532 2.193775 35 H 2.718304 5.308203 7.079379 9.188238 2.805301 36 H 4.009940 5.448549 6.768674 10.944004 2.747713 37 H 3.225484 6.382626 7.832363 10.058934 3.485065 38 H 3.771865 2.024617 4.126165 9.658185 1.926766 39 H 5.186274 3.568068 4.906332 11.371181 2.703085 40 H 7.562350 5.763742 5.177801 14.987344 4.705402 41 H 7.497676 5.195360 5.611251 13.830288 4.698547 42 H 6.360663 3.221403 2.146714 12.972822 3.912058 43 H 3.347148 7.273258 8.611671 7.729907 5.745992 44 H 7.220643 2.096426 2.142850 12.235922 4.891904 45 H 4.092252 8.317202 9.970108 5.620737 7.052061 46 H 2.429823 5.952171 8.106568 5.641594 4.783891 47 H 5.825496 9.764328 11.602613 3.480168 8.838631 48 H 4.822835 7.866911 10.067205 3.484237 7.180170 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376072 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792490 2.524273 3.430220 5.995457 5.367904 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508039 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490045 6.151604 26 C 6.145260 6.625464 8.270999 6.570156 4.715962 27 C 5.181857 5.786533 6.988432 5.293010 4.101437 28 C 7.329150 7.760180 9.367132 7.627590 5.958358 29 C 6.539214 7.055002 8.251926 6.554682 5.483143 30 C 7.503372 7.952794 9.363884 7.625715 6.284007 31 C 8.874732 9.279130 10.659606 8.923510 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665203 6.461241 41 H 5.579978 5.722164 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750658 6.231086 5.504981 43 H 4.934606 5.319152 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334619 6.780228 8.538498 6.894177 4.845171 46 H 4.521985 5.207492 6.144309 4.512515 3.688533 47 H 8.268991 8.651640 10.348438 8.608252 6.854202 48 H 6.997463 7.504593 8.500734 6.866501 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188882 6.810064 4.132191 4.811317 22 C 6.622009 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707099 1.466545 9.218333 9.076055 25 C 4.522068 4.152407 7.324295 5.119989 4.785252 26 C 9.082691 9.060445 2.503789 10.443884 10.427439 27 C 8.062434 7.476684 2.472041 9.353524 8.844228 28 C 10.269839 10.044238 3.769025 11.621620 11.421972 29 C 9.376114 8.636384 3.748344 10.648615 9.991167 30 C 10.406897 9.859901 4.259134 11.720174 11.229659 31 C 11.747957 11.072210 5.686526 13.045302 12.430073 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116628 4.454892 3.600484 5.440115 5.705876 34 H 2.947707 4.203571 4.619993 4.235616 5.206032 35 H 4.577525 3.790581 4.033221 5.596531 4.954529 36 H 3.410567 2.925402 5.315527 4.185849 3.783055 37 H 4.577643 4.560711 4.306411 5.530257 5.511777 38 H 3.955554 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337458 4.694726 7.037913 4.003436 5.209362 43 H 7.533536 8.247664 2.209210 8.877612 9.507128 44 H 5.391177 4.668301 8.064577 5.860713 5.183904 45 H 9.207925 9.454709 2.733979 10.574562 10.798425 46 H 7.297912 6.518251 2.654315 8.542079 7.872322 47 H 11.200141 11.071683 4.642962 12.561960 12.449136 48 H 9.711841 8.716072 4.613208 10.926797 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763978 8.793901 0.000000 24 C 7.855552 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213778 8.082003 0.000000 26 C 8.894183 3.025433 11.029768 1.398347 9.194423 27 C 8.061284 3.762842 9.671646 1.398261 7.945315 28 C 9.963821 4.404580 12.121821 2.416876 10.058858 29 C 9.225537 4.943087 10.895412 2.416971 8.927026 30 C 10.118781 5.206622 12.066166 2.792830 9.941416 31 C 11.367623 6.610790 13.329286 4.220241 11.045758 32 H 4.770654 4.224788 4.817994 5.677295 5.910541 33 H 3.242814 3.771060 6.090846 4.616622 3.878311 34 H 2.644687 4.384651 5.191433 5.897526 4.125514 35 H 6.310060 4.835075 5.723791 4.810863 6.487524 36 H 5.977615 5.788434 4.313073 6.336928 6.423138 37 H 6.866267 4.695707 5.916855 5.335832 7.509460 38 H 3.744256 5.583464 5.056315 5.568229 3.225018 39 H 4.677012 7.180482 3.364922 7.309980 4.235178 40 H 4.579955 8.490240 2.155678 9.945884 5.813353 41 H 5.646070 9.351302 2.135780 9.736809 5.299499 42 H 1.077184 6.804307 4.890070 8.198317 3.140979 43 H 7.494796 1.076210 9.760310 2.939979 8.429558 44 H 3.124942 8.495852 5.741651 8.693341 1.076915 45 H 9.011470 2.729678 11.279779 2.155525 9.532009 46 H 7.459849 4.019053 8.763168 2.137852 7.238990 47 H 10.810593 5.065863 13.112112 3.397103 10.963999 48 H 9.577552 5.880650 11.040676 3.397268 9.060391 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485268 8.364350 33 H 5.683069 4.930793 6.780140 6.161253 6.991080 34 H 6.904066 6.389485 8.132976 7.699852 8.489119 35 H 6.154067 4.566862 7.078234 5.745409 6.907989 36 H 7.641027 6.261822 8.679114 7.487946 8.616836 37 H 6.509840 5.479159 7.585261 6.717520 7.680366 38 H 6.877196 5.237891 7.731420 6.311380 7.489383 39 H 8.691699 6.901279 9.567393 7.968594 9.250518 40 H 11.114508 10.187376 12.340973 11.509888 12.527412 41 H 11.112883 9.373153 12.032940 10.440330 11.731625 42 H 9.171236 8.561773 10.321318 9.782300 10.604312 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808543 8.415115 10.570420 9.286717 10.334968 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306389 3.327114 0.000000 34 H 9.856664 2.570086 1.773806 0.000000 35 H 8.143564 3.051623 4.220264 4.676699 0.000000 36 H 9.884991 2.508026 4.710710 4.521313 1.771463 37 H 8.978669 2.481899 4.887173 4.824644 1.768657 38 H 8.657691 4.021543 2.529932 3.476781 3.440753 39 H 10.394500 4.259543 4.486745 4.652164 3.443398 40 H 13.879113 4.514131 6.118356 4.702428 6.482713 41 H 12.867566 5.747760 6.554958 6.208625 5.499044 42 H 11.900070 4.686926 3.637227 2.543453 6.701527 43 H 6.622181 5.159573 4.588957 5.145640 5.893026 44 H 11.350314 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867991 6.892921 6.635768 46 H 4.588670 5.532927 4.465378 5.913548 3.687801 47 H 2.665194 8.940579 7.656429 8.957673 8.102575 48 H 2.666931 8.006111 6.663969 8.250456 5.947648 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014964 6.205172 5.974230 4.938198 0.000000 41 H 4.424297 6.190693 4.727869 2.497203 4.284116 42 H 6.213504 6.991146 4.555045 5.339323 4.215653 43 H 6.831301 5.669610 6.558452 8.232413 9.326653 44 H 7.099119 8.263961 3.743658 4.595570 6.582393 45 H 7.974335 6.750564 7.385416 9.197522 11.157813 46 H 5.407406 4.835885 4.356392 5.888401 9.426285 47 H 9.672781 8.510437 8.749167 10.620543 13.244716 48 H 7.710283 7.102994 6.418269 7.943945 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129897 0.000000 43 H 10.389996 7.450772 0.000000 44 H 5.499779 4.153195 9.282438 0.000000 45 H 11.556351 9.167827 2.261204 10.224053 0.000000 46 H 8.355385 8.021478 4.768568 7.681398 4.279781 47 H 13.081443 11.122961 4.704109 11.483412 2.451530 48 H 10.377530 10.221767 6.322812 9.308833 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694571492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296242092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000436 -0.000003573 -0.000002011 2 9 0.000000208 -0.000003773 -0.000001460 3 9 0.000000378 -0.000000418 -0.000001677 4 8 0.000000000 0.000001328 0.000000514 5 7 -0.000001087 -0.000001883 0.000003112 6 7 0.000000274 0.000000215 -0.000001294 7 7 -0.000000916 -0.000000262 0.000003970 8 7 -0.000001319 -0.000002600 0.000005039 9 7 -0.000000280 0.000005620 0.000001963 10 6 0.000000039 -0.000000380 -0.000000273 11 6 0.000000466 -0.000000704 -0.000002148 12 6 -0.000000400 -0.000001985 0.000001225 13 6 0.000000067 -0.000000469 -0.000000538 14 6 0.000000941 0.000001092 -0.000003439 15 6 0.000000464 -0.000000981 -0.000001849 16 6 0.000000221 -0.000002083 -0.000001251 17 6 0.000000218 0.000001320 -0.000000355 18 6 0.000000187 -0.000000649 -0.000001060 19 6 0.000000328 -0.000002145 -0.000001572 20 6 0.000000254 0.000001342 -0.000000790 21 6 -0.000000946 -0.000003270 0.000003246 22 6 0.000000162 -0.000002467 -0.000001289 23 6 0.000000315 -0.000000430 -0.000001157 24 6 0.000000151 0.000000741 -0.000000430 25 6 -0.000001431 -0.000000634 0.000005016 26 6 0.000000143 0.000000112 -0.000000265 27 6 0.000000119 0.000002686 0.000000049 28 6 0.000000008 0.000001383 0.000000179 29 6 0.000000108 0.000003961 0.000000733 30 6 -0.000000053 0.000003295 0.000000813 31 6 -0.000000175 0.000004591 0.000001323 32 1 0.000000629 -0.000002011 -0.000002793 33 1 -0.000000470 -0.000001732 0.000001733 34 1 -0.000000331 -0.000003421 0.000000556 35 1 0.000000816 0.000002345 -0.000002788 36 1 0.000001007 0.000001362 -0.000003697 37 1 0.000001268 0.000000750 -0.000004815 38 1 -0.000000418 0.000001556 0.000001838 39 1 0.000000123 0.000002661 0.000000008 40 1 0.000000366 -0.000003498 -0.000001999 41 1 0.000000262 0.000002674 -0.000000638 42 1 -0.000000874 -0.000004615 0.000002640 43 1 0.000000173 -0.000003493 -0.000001317 44 1 -0.000001571 0.000000385 0.000006148 45 1 0.000000118 -0.000001395 -0.000000705 46 1 0.000000118 0.000003176 0.000000038 47 1 -0.000000061 0.000000834 0.000000345 48 1 -0.000000037 0.000005445 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006148 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000049 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= 9.09D-13 DEPred=-1.23D-11 R=-7.39D-02 Trust test=-7.39D-02 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.47720372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D13 1.96304 -0.00000 0.00000 -0.00000 -0.00000 1.96303 D14 -2.24692 0.00000 0.00000 -0.00000 -0.00000 -2.24692 D15 -0.17737 -0.00000 0.00000 -0.00000 -0.00000 -0.17738 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 -0.00000 -0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13920 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1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26301 D48 -3.03352 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94835 -0.00000 0.00000 -0.00000 -0.00000 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00000 -0.00000 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00001 -0.00001 1.85418 D64 -1.27729 -0.00000 0.00000 -0.00001 -0.00001 -1.27731 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3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14003 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03546 -0.00000 0.00000 -0.00005 -0.00005 -3.03551 D90 0.10637 -0.00000 0.00000 -0.00005 -0.00005 0.10632 D91 0.11193 -0.00000 0.00000 -0.00005 -0.00005 0.11188 D92 -3.02942 -0.00000 0.00000 -0.00005 -0.00005 -3.02947 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000039 0.000004 NO Predicted change in Energy=-1.583391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591607 2.605002 2 9 0 -3.552945 -0.920469 1.743590 3 9 0 -6.929921 -0.948427 -1.487240 4 8 0 -0.781896 0.294419 -1.226485 5 7 0 -2.161061 1.985834 0.795439 6 7 0 1.557126 -1.052894 0.243440 7 7 0 -1.950196 2.721891 -0.316269 8 7 0 -3.767425 3.465811 0.787346 9 7 0 8.635621 0.817380 -1.739856 10 6 0 -1.499675 -0.194218 -0.122506 11 6 0 -0.867838 -1.558418 0.270551 12 6 0 -1.360727 0.809225 1.041904 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773107 -2.485081 -0.938212 15 6 0 0.485781 -1.379686 0.890911 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409839 -0.237380 -1.795167 18 6 0 2.648443 -0.944546 1.073023 19 6 0 -5.262024 -0.945832 0.152873 20 6 0 -4.739057 -0.419180 -2.150580 21 6 0 -3.254303 2.433108 1.428336 22 6 0 2.387834 -1.199240 2.391995 23 6 0 -5.642915 -0.770319 -1.165506 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938433 3.596718 -0.272026 26 6 0 5.117090 -0.565990 1.250334 27 6 0 4.007937 -0.215507 -0.858626 28 6 0 6.324077 -0.208051 0.682064 29 6 0 5.210739 0.143241 -1.437246 30 6 0 6.377872 0.149744 -0.668849 31 6 0 7.623603 0.518304 -1.260308 32 1 0 -1.528119 -1.995592 1.020877 33 1 0 -0.314395 1.100779 1.115781 34 1 0 -1.681956 0.381175 1.986603 35 1 0 -0.089568 -2.061797 -1.669586 36 1 0 -1.750880 -2.614192 -1.399435 37 1 0 -0.400399 -3.461560 -0.634118 38 1 0 -1.004131 1.236129 -1.314550 39 1 0 -2.679873 0.031774 -2.543814 40 1 0 -5.973354 -1.216780 0.917384 41 1 0 -5.075833 -0.292618 -3.168448 42 1 0 -3.625318 1.984697 2.334758 43 1 0 3.061755 -1.176694 3.230775 44 1 0 -3.056505 4.353978 -1.028572 45 1 0 5.093231 -0.849698 2.293132 46 1 0 3.098804 -0.222864 -1.441284 47 1 0 7.227959 -0.206418 1.273760 48 1 0 5.254356 0.419845 -2.480756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532004 4.239813 6.277808 0.000000 5 N 4.945817 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327364 8.662340 3.073590 4.833579 7 N 5.861023 4.480916 6.296036 2.843596 1.349866 8 N 7.011080 4.494425 5.887328 4.798607 2.184217 9 N 9.332588 12.795141 15.667418 9.445987 11.151742 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549690 2.879240 6.364105 2.397010 1.444192 13 C 4.968300 2.362241 4.123332 2.410545 2.824994 14 C 3.953194 4.167442 6.369388 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982113 4.282711 16 C 5.203666 1.353452 3.579491 3.718561 3.279621 17 C 6.194918 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914637 4.311613 5.638752 19 C 6.511299 2.334947 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594473 21 C 5.787853 3.381575 5.783211 4.211278 1.340071 22 C 1.711849 5.982558 10.096135 5.037024 5.778075 23 C 7.454660 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607281 11.057441 5.101445 6.625336 25 C 6.977951 4.984507 6.169852 4.057934 2.082963 26 C 4.699758 8.691287 12.360059 6.455462 7.725946 27 C 4.959938 8.027168 10.980395 4.830926 6.755618 28 C 6.070184 9.959414 13.450744 7.374950 8.764905 29 C 6.275321 9.383568 12.189745 5.998246 7.919816 30 C 6.752024 10.275522 13.378083 7.182909 8.856001 31 C 8.175699 11.662277 14.629008 8.408549 10.105415 32 H 2.792025 2.403773 6.047038 3.294182 4.037722 33 H 3.250913 3.868823 7.398659 2.520910 2.072708 34 H 3.180734 2.292145 6.432462 3.337900 2.055078 35 H 4.378752 4.994735 6.932768 2.495477 5.172113 36 H 4.823062 3.999342 5.441043 3.070644 5.113312 37 H 3.908743 4.695656 7.048284 3.821494 5.900650 38 H 5.136570 4.527648 6.317998 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903605 40 H 6.927744 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422144 42 H 5.646003 2.965587 5.842199 4.860509 2.124512 43 H 2.444681 6.784660 11.051939 6.066712 6.573451 44 H 7.932848 5.979224 6.582494 4.657578 3.120407 45 H 4.431689 8.663911 12.603855 6.943618 7.931462 46 H 4.881841 7.407823 10.055043 3.920912 6.127598 47 H 6.771004 10.814735 14.443659 8.405942 9.653418 48 H 7.094602 9.859517 12.301051 6.166463 8.256766 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004668 2.252489 0.000000 9 N 7.585280 10.849575 12.931995 0.000000 10 C 3.196134 2.957060 4.400720 10.313262 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553948 12 C 3.552308 2.418760 3.593668 10.376185 1.543390 13 C 4.629819 3.287482 4.147084 11.734631 1.526369 14 C 2.979504 5.374468 6.881614 10.003651 2.537978 15 C 1.293751 4.920792 6.448203 8.841263 2.524754 16 C 5.497832 4.074249 4.237537 12.850933 2.558710 17 C 5.430628 3.615935 4.528892 12.091678 2.539367 18 C 1.375108 6.043209 7.790779 6.845653 4.381686 19 C 6.820592 4.963920 4.700956 14.136332 3.846561 20 C 6.765711 4.583533 4.966753 13.437997 3.828483 21 C 6.058550 2.197211 1.319333 12.410411 3.519470 22 C 2.308199 6.444259 7.888271 7.757176 4.737670 23 C 7.342041 5.152951 5.027514 14.378012 4.311168 24 C 2.445797 6.799602 8.708892 5.379374 5.489854 25 C 6.488039 1.320565 1.351530 11.993246 4.057534 26 C 3.731522 7.950531 9.767518 4.820270 6.767902 27 C 2.814648 6.664969 8.758858 4.822746 5.556629 28 C 4.861067 8.834298 10.739961 3.501491 7.865026 29 C 4.195752 7.693180 9.828312 3.503691 6.846319 30 C 5.051555 8.723358 10.772366 2.586546 7.903958 31 C 6.444538 9.869379 11.943041 1.159134 9.221524 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983601 2.711939 4.198174 9.398817 2.148316 34 H 3.948015 3.294560 3.911826 10.978577 2.193774 35 H 2.718300 5.308208 7.079378 9.188227 2.805300 36 H 4.009937 5.448555 6.768670 10.943992 2.747712 37 H 3.225475 6.382630 7.832362 10.058909 3.485065 38 H 3.771869 2.024622 4.126166 9.658211 1.926766 39 H 5.186275 3.568069 4.906324 11.371188 2.703085 40 H 7.562353 5.763752 5.177808 14.987357 4.705402 41 H 7.497676 5.195363 5.611242 13.830291 4.698548 42 H 6.360683 3.221403 2.146713 12.972884 3.912055 43 H 3.347149 7.273248 8.611672 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235982 4.891908 45 H 4.092257 8.317156 9.970067 5.620736 7.052048 46 H 2.429819 5.952280 8.106678 5.641595 4.783933 47 H 5.825499 9.764309 11.602601 3.480166 8.838626 48 H 4.822832 7.867019 10.067320 3.484239 7.180206 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531870 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376086 5.854066 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869305 5.811212 20 C 4.705962 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430217 5.995453 5.367909 22 C 3.902427 4.461882 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167891 6.493156 24 C 4.915216 5.508063 6.981465 5.285539 3.572003 25 C 5.581862 3.462035 4.001978 6.490048 6.151606 26 C 6.145263 6.625464 8.270997 6.570165 4.715964 27 C 5.181856 5.786592 6.988450 5.292984 4.101436 28 C 7.329152 7.760190 9.367133 7.627593 5.958360 29 C 6.539213 7.055061 8.251945 6.554657 5.483143 30 C 7.503373 7.952830 9.363895 7.625704 6.284008 31 C 8.874732 9.279171 10.659618 8.923498 7.692765 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000042 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879643 40 H 5.157655 5.039497 3.415598 5.665192 6.461243 41 H 5.579981 5.722162 3.413909 5.319238 6.970772 42 H 4.941489 2.860346 3.750651 6.231080 5.504989 43 H 4.934606 5.319152 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785249 7.210742 7.007646 45 H 6.334624 6.780204 8.538489 6.894200 4.845174 46 H 4.521983 5.207576 6.144338 4.512472 3.688531 47 H 8.268994 8.651637 10.348434 8.608263 6.854204 48 H 6.997461 7.504669 8.500761 6.866465 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188874 6.810081 4.132189 4.811307 22 C 6.622011 7.215991 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707101 1.466546 9.218339 9.076056 25 C 4.522078 4.152408 7.324304 5.119998 4.785254 26 C 9.082692 9.060441 2.503790 10.443885 10.427435 27 C 8.062452 7.476697 2.472041 9.353539 8.844237 28 C 10.269843 10.044235 3.769026 11.621623 11.421969 29 C 9.376133 8.636397 3.748345 10.648631 9.991177 30 C 10.406909 9.859906 4.259135 11.720184 11.229662 31 C 11.747971 11.072217 5.686527 13.045313 12.430078 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116627 4.454892 3.600499 5.440115 5.705876 34 H 2.947703 4.203567 4.620013 4.235612 5.206027 35 H 4.577515 3.790576 4.033220 5.596520 4.954522 36 H 3.410554 2.925403 5.315525 4.185835 3.783053 37 H 4.577635 4.560713 4.306406 5.530248 5.511777 38 H 3.955557 2.861757 4.878232 5.004393 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337452 4.694714 7.037935 4.003428 5.209347 43 H 7.533540 8.247662 2.209210 8.877617 9.507127 44 H 5.391188 4.668306 8.064583 5.860726 5.183910 45 H 9.207919 9.454699 2.733980 10.574558 10.798417 46 H 7.297939 6.518273 2.654316 8.542100 7.872338 47 H 11.200140 11.071677 4.642962 12.561959 12.449131 48 H 9.711867 8.716092 4.613208 10.926817 10.034006 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763971 8.793902 0.000000 24 C 7.855582 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213784 8.082024 0.000000 26 C 8.894184 3.025431 11.029766 1.398348 9.194410 27 C 8.061358 3.762845 9.671656 1.398261 7.945390 28 C 9.963835 4.404580 12.121821 2.416877 10.058859 29 C 9.225616 4.943089 10.895423 2.416971 8.927108 30 C 10.118831 5.206624 12.066172 2.792830 9.941461 31 C 11.367679 6.610791 13.329293 4.220242 11.045811 32 H 4.770652 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771055 6.090846 4.616651 3.878311 34 H 2.644686 4.384661 5.191428 5.897555 4.125513 35 H 6.310058 4.835077 5.723781 4.810859 6.487526 36 H 5.977608 5.788435 4.313064 6.336923 6.423140 37 H 6.866265 4.695711 5.916850 5.335821 7.509462 38 H 3.744257 5.583452 5.056319 5.568235 3.225022 39 H 4.677002 7.180478 3.364923 7.309980 4.235175 40 H 4.579955 8.490245 2.155678 9.945891 5.813365 41 H 5.646058 9.351301 2.135780 9.736808 5.299498 42 H 1.077184 6.804317 4.890057 8.198350 3.140979 43 H 7.494801 1.076210 9.760312 2.939980 8.429551 44 H 3.124942 8.495843 5.741662 8.693360 1.076915 45 H 9.011438 2.729675 11.279774 2.155525 9.531961 46 H 7.459951 4.019057 8.763185 2.137852 7.239102 47 H 10.810588 5.065862 13.112109 3.397103 10.963979 48 H 9.577656 5.880653 11.040692 3.397269 9.060508 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485265 8.364350 33 H 5.683068 4.930867 6.780152 6.161326 6.991124 34 H 6.904075 6.389542 8.132993 7.699909 8.489159 35 H 6.154077 4.566836 7.078239 5.745383 6.907979 36 H 7.641035 6.261800 8.679117 7.487924 8.616827 37 H 6.509852 5.479114 7.585264 6.717475 7.680344 38 H 6.877181 5.237933 7.731414 6.311424 7.489401 39 H 8.691692 6.901290 9.567388 7.968606 9.250522 40 H 11.114510 10.187391 12.340977 11.509904 12.527423 41 H 11.112878 9.373159 12.032936 10.440336 11.731626 42 H 9.171242 8.561845 10.321337 9.782376 10.604364 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808525 8.415190 10.570416 9.286800 10.335011 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306437 3.327108 0.000000 34 H 9.856707 2.570081 1.773805 0.000000 35 H 8.143552 3.051623 4.220273 4.676701 0.000000 36 H 9.884980 2.508026 4.710712 4.521308 1.771463 37 H 8.978644 2.481899 4.887175 4.824643 1.768657 38 H 8.657714 4.021543 2.529934 3.476782 3.440754 39 H 10.394504 4.259550 4.486746 4.652161 3.443398 40 H 13.879125 4.514130 6.118354 4.702423 6.482701 41 H 12.867567 5.747768 6.554957 6.208619 5.499038 42 H 11.900128 4.686921 3.637228 2.543453 6.701523 43 H 6.622183 5.159572 4.588951 5.145649 5.893028 44 H 11.350366 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839151 5.867959 6.892907 6.635791 46 H 4.588670 5.532922 4.465483 5.913623 3.687752 47 H 2.665194 8.940582 7.656424 8.957678 8.102588 48 H 2.666931 8.006106 6.664063 8.250528 5.947610 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028822 4.587627 2.402014 0.000000 40 H 5.014947 6.205161 5.974234 4.938198 0.000000 41 H 4.424299 6.190695 4.727871 2.497203 4.284116 42 H 6.213492 6.991140 4.555044 5.339311 4.215647 43 H 6.831302 5.669614 6.558439 8.232409 9.326659 44 H 7.099125 8.263965 3.743662 4.595570 6.582408 45 H 7.974356 6.750600 7.385382 9.197510 11.157811 46 H 5.407369 4.835814 4.356466 5.888422 9.426306 47 H 9.672792 8.510453 8.749149 10.620534 13.244716 48 H 7.710250 7.102931 6.418334 7.943963 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129881 0.000000 43 H 10.389994 7.450784 0.000000 44 H 5.499783 4.153195 9.282428 0.000000 45 H 11.556343 9.167804 2.261194 10.223999 0.000000 46 H 8.355397 8.021573 4.768574 7.681513 4.279781 47 H 13.081436 11.122964 4.704105 11.483386 2.451529 48 H 10.377540 10.221866 6.322817 9.308955 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684416245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286086950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2766 2527. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000294 -0.000003285 -0.000002132 2 9 0.000000145 -0.000003821 -0.000001334 3 9 0.000000434 -0.000000414 -0.000001636 4 8 -0.000000129 0.000001620 0.000000541 5 7 -0.000000543 -0.000001997 0.000002613 6 7 0.000000393 0.000000238 -0.000001200 7 7 -0.000001090 -0.000000283 0.000003865 8 7 -0.000001384 -0.000002404 0.000004690 9 7 -0.000000173 0.000005676 0.000001815 10 6 0.000000015 -0.000000373 -0.000000145 11 6 0.000000560 -0.000000711 -0.000002125 12 6 -0.000000407 -0.000001990 0.000001218 13 6 0.000000208 -0.000000316 -0.000000682 14 6 0.000000923 0.000001014 -0.000003460 15 6 0.000000359 -0.000001254 -0.000001707 16 6 0.000000183 -0.000002102 -0.000001116 17 6 0.000000119 0.000001306 -0.000000457 18 6 0.000000259 -0.000000459 -0.000000982 19 6 0.000000287 -0.000002151 -0.000001500 20 6 0.000000249 0.000001328 -0.000000727 21 6 -0.000001104 -0.000003201 0.000003568 22 6 0.000000339 -0.000002662 -0.000001518 23 6 0.000000318 -0.000000378 -0.000001487 24 6 0.000000124 0.000000746 -0.000000372 25 6 -0.000001303 -0.000000734 0.000005182 26 6 0.000000032 0.000000058 -0.000000360 27 6 0.000000069 0.000002707 0.000000166 28 6 -0.000000019 0.000001300 0.000000379 29 6 -0.000000108 0.000003959 0.000000669 30 6 -0.000000058 0.000003285 0.000000757 31 6 -0.000000101 0.000004603 0.000001486 32 1 0.000000617 -0.000002029 -0.000002802 33 1 -0.000000568 -0.000001687 0.000001676 34 1 -0.000000275 -0.000003494 0.000000613 35 1 0.000000837 0.000002357 -0.000002807 36 1 0.000001015 0.000001348 -0.000003695 37 1 0.000001275 0.000000765 -0.000004822 38 1 -0.000000399 0.000001454 0.000001875 39 1 0.000000112 0.000002644 0.000000035 40 1 0.000000322 -0.000003505 -0.000001959 41 1 0.000000291 0.000002659 -0.000000559 42 1 -0.000000963 -0.000004718 0.000002855 43 1 0.000000186 -0.000003503 -0.000001334 44 1 -0.000001560 0.000000311 0.000006203 45 1 0.000000121 -0.000001430 -0.000000744 46 1 0.000000156 0.000003210 0.000000046 47 1 -0.000000035 0.000000822 0.000000327 48 1 -0.000000022 0.000005491 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001975 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 0.000000051 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= 8.64D-12 DEPred=-1.58D-11 R=-5.46D-01 Trust test=-5.46D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.85957923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.561808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591625 2.605003 2 9 0 -3.552940 -0.920443 1.743601 3 9 0 -6.929929 -0.948418 -1.487216 4 8 0 -0.781897 0.294395 -1.226501 5 7 0 -2.161040 1.985835 0.795415 6 7 0 1.557121 -1.052901 0.243444 7 7 0 -1.950183 2.721876 -0.316305 8 7 0 -3.767395 3.465822 0.787321 9 7 0 8.635602 0.817436 -1.739839 10 6 0 -1.499673 -0.194229 -0.122513 11 6 0 -0.867842 -1.558429 0.270553 12 6 0 -1.360710 0.809224 1.041886 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773113 -2.485100 -0.938205 15 6 0 0.485777 -1.379699 0.890913 16 6 0 -3.928624 -0.755491 0.453840 17 6 0 -3.409844 -0.237399 -1.795165 18 6 0 2.648439 -0.944557 1.073027 19 6 0 -5.262026 -0.945813 0.152890 20 6 0 -4.739064 -0.419195 -2.150571 21 6 0 -3.254272 2.433124 1.428319 22 6 0 2.387832 -1.199260 2.391997 23 6 0 -5.642920 -0.770314 -1.165489 24 6 0 3.942545 -0.573193 0.491535 25 6 0 -2.938414 3.596710 -0.272062 26 6 0 5.117093 -0.566046 1.250326 27 6 0 4.007918 -0.215442 -0.858603 28 6 0 6.324077 -0.208093 0.682059 29 6 0 5.210718 0.143320 -1.437220 30 6 0 6.377860 0.149771 -0.668837 31 6 0 7.623588 0.518347 -1.260292 32 1 0 -1.528126 -1.995596 1.020881 33 1 0 -0.314376 1.100774 1.115751 34 1 0 -1.681934 0.381185 1.986593 35 1 0 -0.089571 -2.061824 -1.669580 36 1 0 -1.750886 -2.614209 -1.399428 37 1 0 -0.400411 -3.461579 -0.634103 38 1 0 -1.004130 1.236105 -1.314574 39 1 0 -2.679878 0.031740 -2.543819 40 1 0 -5.973355 -1.216747 0.917408 41 1 0 -5.075843 -0.292643 -3.168440 42 1 0 -3.625280 1.984727 2.334751 43 1 0 3.061752 -1.176713 3.230777 44 1 0 -3.056490 4.353960 -1.028616 45 1 0 5.093243 -0.849811 2.293109 46 1 0 3.098778 -0.222759 -1.441251 47 1 0 7.227967 -0.206502 1.273744 48 1 0 5.254325 0.419978 -2.480716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945825 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327358 8.662339 3.073589 4.833561 7 N 5.861037 4.480907 6.296028 2.843592 1.349866 8 N 7.011087 4.494416 5.887330 4.798607 2.184217 9 N 9.332587 12.795122 15.667413 9.445972 11.151689 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549699 2.879240 6.364107 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167454 6.369395 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203664 1.353452 3.579491 3.718560 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237576 9.914636 4.311616 5.638737 19 C 6.511295 2.334948 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125807 4.594476 21 C 5.787856 3.381570 5.783219 4.211279 1.340071 22 C 1.711849 5.982552 10.096132 5.037034 5.778074 23 C 7.454657 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607270 11.057439 5.101442 6.625310 25 C 6.977962 4.984497 6.169845 4.057931 2.082963 26 C 4.699758 8.691283 12.360060 6.455472 7.725948 27 C 4.959936 8.027146 10.980388 4.830902 6.755550 28 C 6.070184 9.959407 13.450745 7.374955 8.764895 29 C 6.275319 9.383545 12.189738 5.998221 7.919743 30 C 6.752023 10.275505 13.378080 7.182898 8.855958 31 C 8.175697 11.662259 14.629005 8.408536 10.105366 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250930 3.868825 7.398660 2.520906 2.072708 34 H 3.180734 2.292148 6.432469 3.337899 2.055079 35 H 4.378748 4.994745 6.932779 2.495476 5.172111 36 H 4.823059 3.999359 5.441053 3.070639 5.113313 37 H 3.908735 4.695668 7.048290 3.821493 5.900650 38 H 5.136584 4.527644 6.317994 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325220 3.903609 40 H 6.927739 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422148 42 H 5.646002 2.965586 5.842215 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066722 6.573451 44 H 7.932861 5.979212 6.582481 4.657575 3.120406 45 H 4.431690 8.663915 12.603858 6.943639 7.931494 46 H 4.881838 7.407793 10.055032 3.920868 6.127499 47 H 6.771005 10.814733 14.443662 8.405953 9.653424 48 H 7.094600 9.859488 12.301041 6.166426 8.256669 6 7 8 9 10 6 N 0.000000 7 N 5.182996 0.000000 8 N 7.004651 2.252489 0.000000 9 N 7.585280 10.849525 12.931931 0.000000 10 C 3.196128 2.957056 4.400720 10.313244 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552290 2.418759 3.593668 10.376142 1.543390 13 C 4.629815 3.287475 4.147084 11.734618 1.526369 14 C 2.979510 5.374463 6.881616 10.003664 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497828 4.074240 4.237533 12.850918 2.558710 17 C 5.430627 3.615929 4.528899 12.091671 2.539366 18 C 1.375108 6.043203 7.790764 6.845653 4.381682 19 C 6.820589 4.963909 4.700952 14.136320 3.846561 20 C 6.765710 4.583527 4.966760 13.437993 3.828483 21 C 6.058531 2.197211 1.319333 12.410350 3.519471 22 C 2.308199 6.444267 7.888269 7.757175 4.737673 23 C 7.342039 5.152943 5.027516 14.378005 4.311168 24 C 2.445796 6.799583 8.708864 5.379374 5.489846 25 C 6.488025 1.320565 1.351530 11.993189 4.057531 26 C 3.731520 7.950544 9.767521 4.820271 6.767904 27 C 2.814650 6.664900 8.758783 4.822745 5.556603 28 C 4.861065 8.834299 10.739951 3.501492 7.865023 29 C 4.195753 7.693107 9.828230 3.503690 6.846294 30 C 5.051554 8.723320 10.772316 2.586546 7.903944 31 C 6.444538 9.869334 11.942983 1.159134 9.221508 32 H 3.318408 4.921457 5.907280 10.901197 2.133795 33 H 2.983578 2.711940 4.198173 9.398765 2.148315 34 H 3.947993 3.294561 3.911827 10.978532 2.193775 35 H 2.718304 5.308203 7.079380 9.188238 2.805301 36 H 4.009940 5.448549 6.768675 10.944003 2.747713 37 H 3.225484 6.382626 7.832364 10.058934 3.485065 38 H 3.771866 2.024617 4.126165 9.658186 1.926766 39 H 5.186274 3.568067 4.906333 11.371183 2.703085 40 H 7.562350 5.763741 5.177802 14.987344 4.705402 41 H 7.497676 5.195359 5.611252 13.830289 4.698547 42 H 6.360663 3.221403 2.146714 12.972821 3.912058 43 H 3.347148 7.273258 8.611670 7.729907 5.745992 44 H 7.220644 2.096426 2.142850 12.235925 4.891904 45 H 4.092252 8.317201 9.970105 5.620737 7.052060 46 H 2.429823 5.952175 8.106571 5.641594 4.783893 47 H 5.825496 9.764328 11.602610 3.480168 8.838630 48 H 4.822835 7.866915 10.067208 3.484237 7.180171 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061556 0.000000 15 C 1.499691 2.867698 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569159 4.867825 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869316 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792491 2.524273 3.430221 5.995457 5.367903 22 C 3.902427 4.461880 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508038 6.981460 5.285545 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625463 8.270999 6.570157 4.715962 27 C 5.181857 5.786534 6.988433 5.293009 4.101437 28 C 7.329150 7.760178 9.367132 7.627590 5.958358 29 C 6.539214 7.055003 8.251927 6.554681 5.483143 30 C 7.503372 7.952793 9.363885 7.625715 6.284007 31 C 8.874732 9.279130 10.659607 8.923510 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000032 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665204 6.461241 41 H 5.579978 5.722164 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750659 6.231087 5.504981 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334619 6.780226 8.538498 6.894178 4.845171 46 H 4.521986 5.207494 6.144311 4.512514 3.688533 47 H 8.268991 8.651638 10.348438 8.608253 6.854202 48 H 6.997463 7.504594 8.500736 6.866501 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188883 6.810063 4.132192 4.811318 22 C 6.622008 7.215993 1.368383 7.974846 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707100 1.466545 9.218333 9.076056 25 C 4.522068 4.152407 7.324295 5.119988 4.785251 26 C 9.082691 9.060446 2.503789 10.443884 10.427440 27 C 8.062435 7.476685 2.472041 9.353525 8.844229 28 C 10.269839 10.044238 3.769025 11.621620 11.421972 29 C 9.376115 8.636385 3.748345 10.648616 9.991169 30 C 10.406897 9.859902 4.259134 11.720175 11.229660 31 C 11.747958 11.072212 5.686526 13.045303 12.430075 32 H 2.760758 3.816050 4.307098 3.974602 4.780509 33 H 4.116628 4.454891 3.600483 5.440116 5.705876 34 H 2.947707 4.203572 4.619992 4.235617 5.206033 35 H 4.577526 3.790582 4.033221 5.596532 4.954530 36 H 3.410568 2.925402 5.315527 4.185850 3.783056 37 H 4.577644 4.560712 4.306411 5.530257 5.511777 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337460 4.694727 7.037912 4.003439 5.209364 43 H 7.533536 8.247664 2.209210 8.877612 9.507127 44 H 5.391176 4.668301 8.064577 5.860712 5.183902 45 H 9.207925 9.454708 2.733979 10.574561 10.798425 46 H 7.297913 6.518253 2.654315 8.542081 7.872324 47 H 11.200140 11.071684 4.642962 12.561960 12.449137 48 H 9.711843 8.716074 4.613208 10.926798 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763979 8.793900 0.000000 24 C 7.855551 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213777 8.082003 0.000000 26 C 8.894181 3.025432 11.029768 1.398347 9.194422 27 C 8.061285 3.762842 9.671647 1.398261 7.945317 28 C 9.963820 4.404580 12.121822 2.416876 10.058857 29 C 9.225539 4.943087 10.895413 2.416971 8.927029 30 C 10.118781 5.206622 12.066167 2.792830 9.941417 31 C 11.367623 6.610790 13.329287 4.220241 11.045760 32 H 4.770654 4.224788 4.817994 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616621 3.878311 34 H 2.644687 4.384649 5.191434 5.897525 4.125514 35 H 6.310060 4.835075 5.723792 4.810863 6.487524 36 H 5.977616 5.788434 4.313074 6.336928 6.423138 37 H 6.866268 4.695707 5.916856 5.335832 7.509460 38 H 3.744256 5.583464 5.056315 5.568230 3.225018 39 H 4.677013 7.180482 3.364922 7.309980 4.235178 40 H 4.579956 8.490240 2.155678 9.945884 5.813353 41 H 5.646071 9.351302 2.135780 9.736809 5.299498 42 H 1.077184 6.804305 4.890073 8.198316 3.140979 43 H 7.494794 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495851 5.741650 8.693342 1.076915 45 H 9.011466 2.729678 11.279779 2.155525 9.532007 46 H 7.459851 4.019053 8.763170 2.137852 7.238994 47 H 10.810590 5.065863 13.112112 3.397103 10.963998 48 H 9.577554 5.880650 11.040678 3.397269 9.060395 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485268 8.364350 33 H 5.683068 4.930794 6.780139 6.161253 6.991079 34 H 6.904064 6.389485 8.132974 7.699852 8.489119 35 H 6.154068 4.566862 7.078235 5.745408 6.907989 36 H 7.641028 6.261821 8.679114 7.487946 8.616836 37 H 6.509841 5.479158 7.585262 6.717519 7.680365 38 H 6.877196 5.237893 7.731421 6.311382 7.489384 39 H 8.691700 6.901280 9.567394 7.968596 9.250520 40 H 11.114508 10.187377 12.340973 11.509889 12.527412 41 H 11.112884 9.373154 12.032941 10.440331 11.731627 42 H 9.171233 8.561774 10.321315 9.782300 10.604311 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808542 8.415118 10.570420 9.286720 10.334970 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306388 3.327115 0.000000 34 H 9.856664 2.570086 1.773806 0.000000 35 H 8.143564 3.051623 4.220264 4.676698 0.000000 36 H 9.884991 2.508026 4.710709 4.521314 1.771463 37 H 8.978669 2.481899 4.887173 4.824644 1.768657 38 H 8.657693 4.021543 2.529931 3.476781 3.440753 39 H 10.394501 4.259543 4.486745 4.652164 3.443399 40 H 13.879114 4.514131 6.118356 4.702429 6.482714 41 H 12.867567 5.747760 6.554957 6.208625 5.499044 42 H 11.900069 4.686926 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588957 5.145638 5.893026 44 H 11.350316 6.844939 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867989 6.892918 6.635769 46 H 4.588670 5.532927 4.465380 5.913549 3.687799 47 H 2.665194 8.940579 7.656427 8.957671 8.102576 48 H 2.666931 8.006111 6.663970 8.250457 5.947647 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014965 6.205173 5.974230 4.938198 0.000000 41 H 4.424298 6.190693 4.727869 2.497203 4.284116 42 H 6.213506 6.991146 4.555045 5.339324 4.215655 43 H 6.831301 5.669611 6.558452 8.232413 9.326652 44 H 7.099119 8.263961 3.743658 4.595569 6.582392 45 H 7.974336 6.750565 7.385416 9.197522 11.157813 46 H 5.407405 4.835883 4.356395 5.888403 9.426287 47 H 9.672782 8.510438 8.749167 10.620543 13.244715 48 H 7.710283 7.102992 6.418271 7.943947 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129899 0.000000 43 H 10.389995 7.450769 0.000000 44 H 5.499778 4.153195 9.282438 0.000000 45 H 11.556351 9.167823 2.261203 10.224052 0.000000 46 H 8.355387 8.021480 4.768568 7.681402 4.279781 47 H 13.081443 11.122958 4.704108 11.483411 2.451530 48 H 10.377532 10.221768 6.322812 9.308838 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694488383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296158986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 589. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000463 -0.000003671 -0.000002015 2 9 0.000000231 -0.000003765 -0.000001461 3 9 0.000000378 -0.000000417 -0.000001678 4 8 0.000000007 0.000001315 0.000000493 5 7 -0.000001127 -0.000001857 0.000003093 6 7 0.000000269 0.000000184 -0.000001306 7 7 -0.000000938 -0.000000262 0.000003937 8 7 -0.000001370 -0.000002660 0.000005008 9 7 -0.000000282 0.000005621 0.000001974 10 6 0.000000055 -0.000000385 -0.000000288 11 6 0.000000462 -0.000000709 -0.000002141 12 6 -0.000000418 -0.000001986 0.000001225 13 6 0.000000073 -0.000000474 -0.000000540 14 6 0.000000944 0.000001108 -0.000003427 15 6 0.000000452 -0.000000901 -0.000001853 16 6 0.000000228 -0.000002075 -0.000001242 17 6 0.000000219 0.000001320 -0.000000359 18 6 0.000000207 -0.000000692 -0.000001073 19 6 0.000000307 -0.000002146 -0.000001592 20 6 0.000000262 0.000001341 -0.000000785 21 6 -0.000000930 -0.000003250 0.000003295 22 6 0.000000133 -0.000002391 -0.000001260 23 6 0.000000320 -0.000000433 -0.000001142 24 6 0.000000164 0.000000736 -0.000000444 25 6 -0.000001340 -0.000000615 0.000005053 26 6 0.000000139 0.000000119 -0.000000270 27 6 0.000000121 0.000002678 0.000000060 28 6 0.000000001 0.000001383 0.000000163 29 6 0.000000121 0.000003966 0.000000745 30 6 -0.000000044 0.000003299 0.000000822 31 6 -0.000000192 0.000004581 0.000001309 32 1 0.000000626 -0.000002018 -0.000002788 33 1 -0.000000461 -0.000001739 0.000001736 34 1 -0.000000352 -0.000003416 0.000000570 35 1 0.000000814 0.000002346 -0.000002786 36 1 0.000001005 0.000001366 -0.000003696 37 1 0.000001266 0.000000752 -0.000004814 38 1 -0.000000418 0.000001569 0.000001827 39 1 0.000000121 0.000002661 0.000000013 40 1 0.000000371 -0.000003498 -0.000001998 41 1 0.000000261 0.000002674 -0.000000638 42 1 -0.000000880 -0.000004617 0.000002646 43 1 0.000000170 -0.000003485 -0.000001316 44 1 -0.000001575 0.000000385 0.000006144 45 1 0.000000119 -0.000001394 -0.000000704 46 1 0.000000115 0.000003175 0.000000037 47 1 -0.000000061 0.000000833 0.000000346 48 1 -0.000000038 0.000005444 0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006144 RMS 0.000001974 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 0.000000055 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.27D-12 DEPred=-1.56D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.84573834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13762 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000042 0.000004 NO Predicted change in Energy=-1.868790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591605 2.605002 2 9 0 -3.552945 -0.920471 1.743589 3 9 0 -6.929920 -0.948429 -1.487244 4 8 0 -0.781896 0.294422 -1.226483 5 7 0 -2.161064 1.985834 0.795442 6 7 0 1.557126 -1.052893 0.243440 7 7 0 -1.950197 2.721893 -0.316265 8 7 0 -3.767430 3.465809 0.787348 9 7 0 8.635622 0.817374 -1.739858 10 6 0 -1.499676 -0.194217 -0.122505 11 6 0 -0.867837 -1.558416 0.270551 12 6 0 -1.360729 0.809225 1.041906 13 6 0 -2.968094 -0.399478 -0.485020 14 6 0 -0.773106 -2.485079 -0.938212 15 6 0 0.485781 -1.379684 0.890911 16 6 0 -3.928624 -0.755506 0.453829 17 6 0 -3.409838 -0.237378 -1.795167 18 6 0 2.648444 -0.944545 1.073023 19 6 0 -5.262024 -0.945834 0.152871 20 6 0 -4.739055 -0.419179 -2.150581 21 6 0 -3.254308 2.433106 1.428337 22 6 0 2.387835 -1.199238 2.391995 23 6 0 -5.642914 -0.770320 -1.165508 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938435 3.596719 -0.272022 26 6 0 5.117091 -0.565987 1.250334 27 6 0 4.007939 -0.215512 -0.858628 28 6 0 6.324078 -0.208049 0.682064 29 6 0 5.210741 0.143234 -1.437248 30 6 0 6.377874 0.149741 -0.668851 31 6 0 7.623605 0.518300 -1.260311 32 1 0 -1.528118 -1.995592 1.020877 33 1 0 -0.314398 1.100780 1.115785 34 1 0 -1.681959 0.381174 1.986605 35 1 0 -0.089568 -2.061793 -1.669586 36 1 0 -1.750879 -2.614190 -1.399434 37 1 0 -0.400398 -3.461558 -0.634119 38 1 0 -1.004131 1.236132 -1.314547 39 1 0 -2.679871 0.031777 -2.543813 40 1 0 -5.973354 -1.216784 0.917381 41 1 0 -5.075831 -0.292616 -3.168450 42 1 0 -3.625324 1.984693 2.334758 43 1 0 3.061755 -1.176690 3.230775 44 1 0 -3.056507 4.353979 -1.028568 45 1 0 5.093231 -0.849690 2.293134 46 1 0 3.098806 -0.222871 -1.441287 47 1 0 7.227960 -0.206413 1.273760 48 1 0 5.254358 0.419835 -2.480759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945817 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662340 3.073590 4.833582 7 N 5.861022 4.480917 6.296037 2.843597 1.349866 8 N 7.011081 4.494425 5.887326 4.798607 2.184217 9 N 9.332588 12.795144 15.667418 9.445988 11.151748 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549690 2.879240 6.364105 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953194 4.167441 6.369386 2.794423 4.992098 15 C 1.745063 4.153221 7.799629 2.982112 4.282712 16 C 5.203667 1.353452 3.579491 3.718561 3.279621 17 C 6.194918 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237585 9.914638 4.311612 5.638754 19 C 6.511300 2.334947 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125809 4.594473 21 C 5.787853 3.381574 5.783209 4.211278 1.340071 22 C 1.711849 5.982559 10.096136 5.037023 5.778075 23 C 7.454661 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607283 11.057441 5.101444 6.625339 25 C 6.977950 4.984508 6.169853 4.057934 2.082963 26 C 4.699758 8.691288 12.360059 6.455461 7.725947 27 C 4.959938 8.027171 10.980395 4.830928 6.755625 28 C 6.070184 9.959416 13.450744 7.374950 8.764908 29 C 6.275321 9.383571 12.189745 5.998248 7.919823 30 C 6.752024 10.275524 13.378083 7.182909 8.856007 31 C 8.175699 11.662279 14.629008 8.408550 10.105421 32 H 2.792025 2.403772 6.047039 3.294182 4.037721 33 H 3.250911 3.868822 7.398659 2.520910 2.072708 34 H 3.180735 2.292144 6.432461 3.337900 2.055078 35 H 4.378752 4.994734 6.932766 2.495477 5.172113 36 H 4.823062 3.999340 5.441041 3.070645 5.113311 37 H 3.908744 4.695655 7.048283 3.821494 5.900650 38 H 5.136569 4.527648 6.317999 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903604 40 H 6.927745 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422143 42 H 5.646005 2.965585 5.842195 4.860508 2.124512 43 H 2.444681 6.784662 11.051940 6.066710 6.573451 44 H 7.932847 5.979225 6.582495 4.657578 3.120407 45 H 4.431689 8.663912 12.603855 6.943616 7.931462 46 H 4.881841 7.407825 10.055043 3.920916 6.127607 47 H 6.771004 10.814737 14.443659 8.405941 9.653420 48 H 7.094602 9.859520 12.301051 6.166466 8.256775 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585280 10.849580 12.932002 0.000000 10 C 3.196135 2.957061 4.400719 10.313264 0.000000 11 C 2.477244 4.453864 5.823878 10.000094 1.553948 12 C 3.552311 2.418760 3.593668 10.376190 1.543390 13 C 4.629819 3.287483 4.147083 11.734631 1.526369 14 C 2.979504 5.374469 6.881613 10.003649 2.537977 15 C 1.293751 4.920793 6.448204 8.841263 2.524754 16 C 5.497832 4.074250 4.237537 12.850934 2.558710 17 C 5.430628 3.615935 4.528891 12.091678 2.539367 18 C 1.375108 6.043211 7.790782 6.845653 4.381687 19 C 6.820592 4.963921 4.700954 14.136333 3.846560 20 C 6.765710 4.583534 4.966751 13.437997 3.828483 21 C 6.058553 2.197211 1.319333 12.410418 3.519470 22 C 2.308199 6.444258 7.888273 7.757176 4.737670 23 C 7.342040 5.152952 5.027512 14.378012 4.311168 24 C 2.445797 6.799604 8.708896 5.379374 5.489855 25 C 6.488040 1.320565 1.351530 11.993253 4.057534 26 C 3.731523 7.950531 9.767520 4.820270 6.767902 27 C 2.814648 6.664975 8.758865 4.822746 5.556631 28 C 4.861067 8.834300 10.739965 3.501491 7.865026 29 C 4.195752 7.693187 9.828321 3.503691 6.846321 30 C 5.051555 8.723362 10.772373 2.586546 7.903960 31 C 6.444538 9.869384 11.943048 1.159134 9.221525 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983605 2.711939 4.198174 9.398823 2.148316 34 H 3.948018 3.294560 3.911826 10.978583 2.193774 35 H 2.718299 5.308208 7.079377 9.188226 2.805300 36 H 4.009936 5.448556 6.768669 10.943991 2.747712 37 H 3.225473 6.382630 7.832361 10.058905 3.485065 38 H 3.771869 2.024622 4.126166 9.658213 1.926766 39 H 5.186274 3.568070 4.906322 11.371187 2.703085 40 H 7.562354 5.763753 5.177807 14.987358 4.705402 41 H 7.497675 5.195364 5.611239 13.830289 4.698548 42 H 6.360686 3.221403 2.146713 12.972893 3.912054 43 H 3.347149 7.273246 8.611673 7.729909 5.745989 44 H 7.220657 2.096426 2.142850 12.235988 4.891908 45 H 4.092257 8.317154 9.970067 5.620735 7.052047 46 H 2.429818 5.952289 8.106687 5.641595 4.783936 47 H 5.825499 9.764309 11.602604 3.480166 8.838627 48 H 4.822832 7.867028 10.067331 3.484239 7.180209 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858302 4.479689 17 C 3.531870 3.652836 1.392085 3.569157 4.867826 18 C 3.658556 4.376089 5.854067 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869304 5.811213 20 C 4.705962 4.807706 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430215 5.995452 5.367910 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508066 6.981466 5.285538 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151606 26 C 6.145263 6.625466 8.270997 6.570165 4.715964 27 C 5.181855 5.786598 6.988452 5.292982 4.101436 28 C 7.329152 7.760193 9.367133 7.627593 5.958360 29 C 6.539213 7.055067 8.251946 6.554654 5.483142 30 C 7.503373 7.952835 9.363896 7.625703 6.284008 31 C 8.874732 9.279176 10.659619 8.923496 7.692765 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616020 34 H 2.714709 1.085759 2.893525 4.194756 3.000044 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731806 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157655 5.039497 3.415598 5.665190 6.461243 41 H 5.579981 5.722161 3.413909 5.319238 6.970771 42 H 4.941488 2.860346 3.750649 6.231078 5.504990 43 H 4.934606 5.319152 7.125326 5.813648 3.485945 44 H 6.436956 4.441599 4.785250 7.210742 7.007646 45 H 6.334624 6.780205 8.538488 6.894201 4.845175 46 H 4.521983 5.207583 6.144340 4.512468 3.688531 47 H 8.268994 8.651639 10.348434 8.608263 6.854204 48 H 6.997461 7.504677 8.500762 6.866462 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401707 4.188872 6.810085 4.132188 4.811305 22 C 6.622012 7.215990 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707101 1.466546 9.218340 9.076056 25 C 4.522078 4.152408 7.324305 5.119999 4.785254 26 C 9.082692 9.060440 2.503790 10.443885 10.427435 27 C 8.062454 7.476697 2.472041 9.353540 8.844237 28 C 10.269844 10.044235 3.769026 11.621623 11.421969 29 C 9.376135 8.636397 3.748345 10.648632 9.991176 30 C 10.406910 9.859906 4.259135 11.720185 11.229662 31 C 11.747972 11.072217 5.686527 13.045314 12.430077 32 H 2.760758 3.816057 4.307098 3.974604 4.780517 33 H 4.116627 4.454892 3.600502 5.440114 5.705876 34 H 2.947702 4.203567 4.620017 4.235611 5.206027 35 H 4.577514 3.790575 4.033219 5.596518 4.954520 36 H 3.410552 2.925403 5.315525 4.185833 3.783053 37 H 4.577634 4.560712 4.306405 5.530247 5.511776 38 H 3.955557 2.861757 4.878232 5.004393 4.169973 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337450 4.694711 7.037939 4.003424 5.209344 43 H 7.533540 8.247662 2.209210 8.877618 9.507127 44 H 5.391189 4.668306 8.064584 5.860728 5.183911 45 H 9.207920 9.454698 2.733981 10.574558 10.798416 46 H 7.297941 6.518274 2.654316 8.542101 7.872338 47 H 11.200141 11.071676 4.642962 12.561960 12.449130 48 H 9.711869 8.716092 4.613208 10.926818 10.034006 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855586 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213785 8.082027 0.000000 26 C 8.894187 3.025431 11.029766 1.398348 9.194411 27 C 8.061365 3.762845 9.671656 1.398261 7.945397 28 C 9.963839 4.404580 12.121821 2.416877 10.058861 29 C 9.225624 4.943089 10.895423 2.416971 8.927115 30 C 10.118837 5.206624 12.066172 2.792830 9.941466 31 C 11.367686 6.610791 13.329293 4.220242 11.045817 32 H 4.770651 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771055 6.090845 4.616655 3.878310 34 H 2.644686 4.384663 5.191427 5.897559 4.125513 35 H 6.310057 4.835077 5.723779 4.810858 6.487526 36 H 5.977606 5.788436 4.313062 6.336923 6.423140 37 H 6.866264 4.695711 5.916849 5.335819 7.509462 38 H 3.744256 5.583450 5.056320 5.568235 3.225021 39 H 4.677001 7.180477 3.364923 7.309979 4.235175 40 H 4.579954 8.490246 2.155678 9.945892 5.813366 41 H 5.646056 9.351301 2.135780 9.736807 5.299498 42 H 1.077184 6.804320 4.890054 8.198355 3.140979 43 H 7.494802 1.076210 9.760313 2.939980 8.429550 44 H 3.124942 8.495842 5.741663 8.693362 1.076915 45 H 9.011439 2.729675 11.279774 2.155525 9.531959 46 H 7.459960 4.019057 8.763185 2.137852 7.239111 47 H 10.810591 5.065862 13.112109 3.397103 10.963979 48 H 9.577666 5.880654 11.040692 3.397269 9.060517 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683070 4.930875 6.780155 6.161334 6.991130 34 H 6.904078 6.389548 8.132997 7.699916 8.489165 35 H 6.154077 4.566833 7.078239 5.745381 6.907978 36 H 7.641035 6.261798 8.679117 7.487922 8.616826 37 H 6.509852 5.479110 7.585263 6.717471 7.680342 38 H 6.877180 5.237936 7.731413 6.311427 7.489403 39 H 8.691691 6.901290 9.567387 7.968605 9.250521 40 H 11.114511 10.187392 12.340978 11.509905 12.527424 41 H 11.112877 9.373158 12.032935 10.440335 11.731625 42 H 9.171247 8.561853 10.321343 9.782385 10.604371 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808525 8.415196 10.570418 9.286807 10.335016 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306443 3.327108 0.000000 34 H 9.856713 2.570080 1.773806 0.000000 35 H 8.143551 3.051623 4.220274 4.676701 0.000000 36 H 9.884978 2.508026 4.710712 4.521307 1.771463 37 H 8.978641 2.481899 4.887176 4.824643 1.768657 38 H 8.657716 4.021543 2.529934 3.476782 3.440754 39 H 10.394503 4.259551 4.486746 4.652161 3.443397 40 H 13.879126 4.514130 6.118354 4.702422 6.482699 41 H 12.867566 5.747769 6.554957 6.208619 5.499036 42 H 11.900136 4.686920 3.637229 2.543452 6.701522 43 H 6.622184 5.159572 4.588950 5.145651 5.893028 44 H 11.350371 6.844943 4.764526 5.173377 7.097589 45 H 4.571778 6.839151 5.867958 6.892909 6.635793 46 H 4.588670 5.532921 4.465493 5.913631 3.687748 47 H 2.665194 8.940582 7.656426 8.957682 8.102588 48 H 2.666931 8.006106 6.664072 8.250536 5.947606 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028823 4.587627 2.402014 0.000000 40 H 5.014945 6.205160 5.974235 4.938198 0.000000 41 H 4.424299 6.190694 4.727871 2.497203 4.284116 42 H 6.213490 6.991139 4.555044 5.339309 4.215644 43 H 6.831303 5.669614 6.558437 8.232408 9.326661 44 H 7.099125 8.263965 3.743662 4.595570 6.582410 45 H 7.974357 6.750601 7.385380 9.197508 11.157811 46 H 5.407366 4.835808 4.356472 5.888423 9.426307 47 H 9.672792 8.510453 8.749148 10.620533 13.244717 48 H 7.710248 7.102925 6.418339 7.943964 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389994 7.450787 0.000000 44 H 5.499783 4.153195 9.282426 0.000000 45 H 11.556342 9.167806 2.261193 10.223996 0.000000 46 H 8.355396 8.021582 4.768575 7.681522 4.279781 47 H 13.081434 11.122969 4.704105 11.483386 2.451529 48 H 10.377539 10.221876 6.322818 9.308965 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683575054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285245756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2329 2222. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000263 -0.000003170 -0.000002125 2 9 0.000000121 -0.000003831 -0.000001323 3 9 0.000000436 -0.000000415 -0.000001634 4 8 -0.000000139 0.000001625 0.000000566 5 7 -0.000000499 -0.000002007 0.000002622 6 7 0.000000395 0.000000281 -0.000001187 7 7 -0.000001070 -0.000000267 0.000003903 8 7 -0.000001322 -0.000002326 0.000004745 9 7 -0.000000169 0.000005674 0.000001804 10 6 0.000000007 -0.000000365 -0.000000138 11 6 0.000000567 -0.000000705 -0.000002131 12 6 -0.000000381 -0.000001994 0.000001221 13 6 0.000000207 -0.000000312 -0.000000686 14 6 0.000000920 0.000000997 -0.000003475 15 6 0.000000372 -0.000001347 -0.000001705 16 6 0.000000175 -0.000002113 -0.000001130 17 6 0.000000111 0.000001306 -0.000000458 18 6 0.000000244 -0.000000411 -0.000000965 19 6 0.000000298 -0.000002150 -0.000001484 20 6 0.000000244 0.000001329 -0.000000728 21 6 -0.000001139 -0.000003234 0.000003518 22 6 0.000000368 -0.000002750 -0.000001552 23 6 0.000000316 -0.000000374 -0.000001506 24 6 0.000000110 0.000000752 -0.000000357 25 6 -0.000001391 -0.000000782 0.000005124 26 6 0.000000031 0.000000049 -0.000000357 27 6 0.000000068 0.000002714 0.000000157 28 6 -0.000000014 0.000001299 0.000000400 29 6 -0.000000124 0.000003954 0.000000653 30 6 -0.000000065 0.000003281 0.000000747 31 6 -0.000000084 0.000004614 0.000001499 32 1 0.000000620 -0.000002020 -0.000002808 33 1 -0.000000578 -0.000001679 0.000001674 34 1 -0.000000254 -0.000003500 0.000000602 35 1 0.000000838 0.000002356 -0.000002808 36 1 0.000001017 0.000001344 -0.000003696 37 1 0.000001278 0.000000763 -0.000004823 38 1 -0.000000398 0.000001439 0.000001890 39 1 0.000000113 0.000002643 0.000000033 40 1 0.000000317 -0.000003505 -0.000001958 41 1 0.000000292 0.000002657 -0.000000556 42 1 -0.000000957 -0.000004715 0.000002851 43 1 0.000000189 -0.000003513 -0.000001334 44 1 -0.000001558 0.000000313 0.000006206 45 1 0.000000120 -0.000001432 -0.000000746 46 1 0.000000159 0.000003211 0.000000046 47 1 -0.000000034 0.000000822 0.000000328 48 1 -0.000000022 0.000005493 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001975 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 0.000000060 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= 3.18D-12 DEPred=-1.87D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.06218460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 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D103 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.054934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591625 2.605003 2 9 0 -3.552940 -0.920442 1.743601 3 9 0 -6.929930 -0.948417 -1.487214 4 8 0 -0.781898 0.294394 -1.226502 5 7 0 -2.161039 1.985835 0.795414 6 7 0 1.557121 -1.052902 0.243443 7 7 0 -1.950184 2.721875 -0.316306 8 7 0 -3.767393 3.465823 0.787323 9 7 0 8.635602 0.817437 -1.739837 10 6 0 -1.499673 -0.194230 -0.122514 11 6 0 -0.867842 -1.558430 0.270552 12 6 0 -1.360709 0.809224 1.041885 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773113 -2.485101 -0.938206 15 6 0 0.485776 -1.379700 0.890912 16 6 0 -3.928624 -0.755490 0.453840 17 6 0 -3.409845 -0.237399 -1.795165 18 6 0 2.648438 -0.944557 1.073026 19 6 0 -5.262027 -0.945813 0.152892 20 6 0 -4.739065 -0.419195 -2.150571 21 6 0 -3.254269 2.433125 1.428320 22 6 0 2.387831 -1.199261 2.391997 23 6 0 -5.642921 -0.770314 -1.165488 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938414 3.596709 -0.272062 26 6 0 5.117093 -0.566046 1.250326 27 6 0 4.007918 -0.215442 -0.858603 28 6 0 6.324077 -0.208092 0.682060 29 6 0 5.210718 0.143321 -1.437219 30 6 0 6.377860 0.149772 -0.668835 31 6 0 7.623588 0.518349 -1.260291 32 1 0 -1.528126 -1.995596 1.020879 33 1 0 -0.314375 1.100773 1.115748 34 1 0 -1.681931 0.381185 1.986592 35 1 0 -0.089571 -2.061825 -1.669581 36 1 0 -1.750886 -2.614210 -1.399429 37 1 0 -0.400411 -3.461580 -0.634104 38 1 0 -1.004130 1.236104 -1.314575 39 1 0 -2.679879 0.031740 -2.543819 40 1 0 -5.973355 -1.216745 0.917409 41 1 0 -5.075845 -0.292644 -3.168439 42 1 0 -3.625275 1.984729 2.334754 43 1 0 3.061751 -1.176714 3.230776 44 1 0 -3.056491 4.353959 -1.028618 45 1 0 5.093242 -0.849811 2.293109 46 1 0 3.098778 -0.222758 -1.441251 47 1 0 7.227966 -0.206502 1.273745 48 1 0 5.254325 0.419979 -2.480715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945824 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327358 8.662340 3.073589 4.833560 7 N 5.861036 4.480906 6.296026 2.843592 1.349866 8 N 7.011084 4.494417 5.887332 4.798608 2.184217 9 N 9.332587 12.795121 15.667414 9.445972 11.151687 10 C 3.792997 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549697 2.879241 6.364108 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167455 6.369396 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982118 4.282706 16 C 5.203662 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914636 4.311617 5.638736 19 C 6.511294 2.334947 2.339200 4.848958 4.315498 20 C 7.345605 4.101551 2.349470 4.125807 4.594477 21 C 5.787854 3.381570 5.783221 4.211279 1.340071 22 C 1.711849 5.982551 10.096132 5.037035 5.778073 23 C 7.454656 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057440 5.101443 6.625308 25 C 6.977961 4.984496 6.169844 4.057931 2.082963 26 C 4.699758 8.691282 12.360061 6.455472 7.725946 27 C 4.959936 8.027146 10.980389 4.830902 6.755548 28 C 6.070184 9.959406 13.450745 7.374956 8.764893 29 C 6.275319 9.383544 12.189739 5.998222 7.919742 30 C 6.752022 10.275505 13.378081 7.182899 8.855956 31 C 8.175697 11.662258 14.629006 8.408537 10.105364 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250930 3.868826 7.398660 2.520905 2.072708 34 H 3.180732 2.292150 6.432470 3.337899 2.055079 35 H 4.378748 4.994746 6.932781 2.495476 5.172111 36 H 4.823059 3.999361 5.441054 3.070638 5.113314 37 H 3.908736 4.695669 7.048291 3.821493 5.900650 38 H 5.136584 4.527644 6.317993 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325219 3.903609 40 H 6.927738 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422148 42 H 5.645999 2.965588 5.842219 4.860511 2.124513 43 H 2.444682 6.784652 11.051935 6.066723 6.573450 44 H 7.932860 5.979211 6.582479 4.657575 3.120407 45 H 4.431690 8.663914 12.603858 6.943640 7.931492 46 H 4.881838 7.407793 10.055033 3.920868 6.127498 47 H 6.771005 10.814731 14.443662 8.405954 9.653422 48 H 7.094600 9.859488 12.301042 6.166426 8.256668 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585280 10.849524 12.931928 0.000000 10 C 3.196127 2.957056 4.400720 10.313244 0.000000 11 C 2.477244 4.453860 5.823879 10.000093 1.553948 12 C 3.552288 2.418760 3.593668 10.376140 1.543390 13 C 4.629815 3.287473 4.147085 11.734618 1.526369 14 C 2.979510 5.374463 6.881617 10.003664 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497828 4.074239 4.237534 12.850918 2.558710 17 C 5.430627 3.615928 4.528900 12.091672 2.539366 18 C 1.375108 6.043202 7.790762 6.845653 4.381682 19 C 6.820589 4.963908 4.700953 14.136321 3.846561 20 C 6.765711 4.583525 4.966762 13.437994 3.828483 21 C 6.058530 2.197211 1.319333 12.410347 3.519472 22 C 2.308199 6.444267 7.888268 7.757175 4.737673 23 C 7.342040 5.152941 5.027518 14.378006 4.311169 24 C 2.445796 6.799583 8.708862 5.379374 5.489846 25 C 6.488024 1.320565 1.351530 11.993188 4.057531 26 C 3.731520 7.950544 9.767519 4.820271 6.767904 27 C 2.814650 6.664900 8.758781 4.822745 5.556603 28 C 4.861065 8.834298 10.739948 3.501493 7.865023 29 C 4.195753 7.693107 9.828228 3.503690 6.846293 30 C 5.051555 8.723319 10.772314 2.586546 7.903944 31 C 6.444538 9.869333 11.942980 1.159134 9.221508 32 H 3.318408 4.921457 5.907281 10.901197 2.133795 33 H 2.983576 2.711940 4.198173 9.398763 2.148315 34 H 3.947991 3.294561 3.911827 10.978528 2.193775 35 H 2.718305 5.308202 7.079381 9.188239 2.805301 36 H 4.009940 5.448548 6.768677 10.944004 2.747713 37 H 3.225485 6.382625 7.832365 10.058935 3.485065 38 H 3.771866 2.024617 4.126166 9.658187 1.926765 39 H 5.186275 3.568066 4.906335 11.371184 2.703085 40 H 7.562350 5.763740 5.177803 14.987344 4.705402 41 H 7.497677 5.195357 5.611254 13.830291 4.698547 42 H 6.360661 3.221403 2.146714 12.972817 3.912059 43 H 3.347148 7.273258 8.611668 7.729906 5.745992 44 H 7.220643 2.096426 2.142850 12.235925 4.891904 45 H 4.092252 8.317201 9.970102 5.620738 7.052060 46 H 2.429823 5.952174 8.106570 5.641594 4.783893 47 H 5.825496 9.764327 11.602607 3.480168 8.838630 48 H 4.822835 7.866914 10.067206 3.484237 7.180171 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525093 0.000000 14 C 1.526037 3.888265 3.061556 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858314 4.479687 17 C 3.531867 3.652838 1.392085 3.569159 4.867826 18 C 3.658556 4.376069 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869317 5.811211 20 C 4.705960 4.807710 2.431211 4.633203 6.121450 21 C 4.792491 2.524273 3.430222 5.995458 5.367902 22 C 3.902427 4.461879 6.132112 4.768144 2.429738 23 C 5.048239 5.069988 2.784825 5.167899 6.493155 24 C 4.915216 5.508036 6.981460 5.285545 3.572003 25 C 5.581860 3.462035 4.001972 6.490046 6.151604 26 C 6.145260 6.625461 8.270999 6.570157 4.715962 27 C 5.181857 5.786532 6.988433 5.293010 4.101437 28 C 7.329150 7.760176 9.367132 7.627590 5.958358 29 C 6.539214 7.055000 8.251927 6.554682 5.483143 30 C 7.503372 7.952791 9.363885 7.625715 6.284007 31 C 8.874732 9.279128 10.659607 8.923511 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616016 34 H 2.714708 1.085759 2.893530 4.194757 3.000031 35 H 2.150169 4.148585 3.528806 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157659 5.039499 3.415598 5.665205 6.461241 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941492 2.860346 3.750661 6.231089 5.504980 43 H 4.934606 5.319150 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785240 7.210737 7.007645 45 H 6.334619 6.780224 8.538497 6.894178 4.845170 46 H 4.521986 5.207492 6.144311 4.512515 3.688533 47 H 8.268991 8.651636 10.348438 8.608253 6.854202 48 H 6.997464 7.504592 8.500737 6.866501 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188885 6.810061 4.132194 4.811320 22 C 6.622008 7.215993 1.368383 7.974845 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707100 1.466545 9.218333 9.076056 25 C 4.522067 4.152406 7.324294 5.119987 4.785251 26 C 9.082690 9.060446 2.503789 10.443883 10.427440 27 C 8.062435 7.476686 2.472041 9.353526 8.844230 28 C 10.269839 10.044239 3.769025 11.621620 11.421973 29 C 9.376115 8.636386 3.748345 10.648617 9.991170 30 C 10.406897 9.859903 4.259134 11.720175 11.229661 31 C 11.747958 11.072213 5.686526 13.045303 12.430076 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116629 4.454891 3.600481 5.440116 5.705876 34 H 2.947709 4.203572 4.619989 4.235618 5.206034 35 H 4.577527 3.790583 4.033221 5.596533 4.954531 36 H 3.410570 2.925403 5.315527 4.185852 3.783057 37 H 4.577645 4.560712 4.306411 5.530258 5.511778 38 H 3.955553 2.861754 4.878236 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337462 4.694730 7.037908 4.003442 5.209367 43 H 7.533535 8.247664 2.209210 8.877611 9.507127 44 H 5.391175 4.668300 8.064577 5.860710 5.183901 45 H 9.207924 9.454709 2.733979 10.574561 10.798425 46 H 7.297914 6.518254 2.654315 8.542081 7.872325 47 H 11.200140 11.071684 4.642962 12.561959 12.449137 48 H 9.711843 8.716075 4.613208 10.926799 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763981 8.793900 0.000000 24 C 7.855549 2.533939 9.729633 0.000000 25 C 2.084465 7.646400 5.213776 8.082003 0.000000 26 C 8.894178 3.025432 11.029768 1.398347 9.194421 27 C 8.061283 3.762842 9.671647 1.398261 7.945317 28 C 9.963816 4.404580 12.121822 2.416876 10.058857 29 C 9.225536 4.943087 10.895414 2.416971 8.927028 30 C 10.118778 5.206622 12.066168 2.792830 9.941417 31 C 11.367620 6.610790 13.329288 4.220241 11.045759 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771059 6.090847 4.616619 3.878311 34 H 2.644687 4.384647 5.191435 5.897522 4.125514 35 H 6.310061 4.835075 5.723793 4.810864 6.487524 36 H 5.977618 5.788434 4.313075 6.336928 6.423138 37 H 6.866269 4.695708 5.916857 5.335833 7.509460 38 H 3.744256 5.583465 5.056315 5.568230 3.225019 39 H 4.677014 7.180483 3.364922 7.309981 4.235178 40 H 4.579958 8.490239 2.155678 9.945884 5.813352 41 H 5.646073 9.351302 2.135780 9.736810 5.299497 42 H 1.077184 6.804301 4.890076 8.198312 3.140979 43 H 7.494791 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495852 5.741648 8.693342 1.076915 45 H 9.011463 2.729678 11.279779 2.155525 9.532006 46 H 7.459850 4.019053 8.763171 2.137852 7.238993 47 H 10.810587 5.065863 13.112112 3.397103 10.963997 48 H 9.577552 5.880650 11.040679 3.397269 9.060394 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485268 8.364350 33 H 5.683066 4.930791 6.780137 6.161250 6.991076 34 H 6.904061 6.389482 8.132971 7.699849 8.489115 35 H 6.154068 4.566862 7.078235 5.745409 6.907989 36 H 7.641028 6.261822 8.679114 7.487946 8.616837 37 H 6.509842 5.479159 7.585262 6.717520 7.680366 38 H 6.877197 5.237893 7.731421 6.311383 7.489384 39 H 8.691700 6.901282 9.567395 7.968597 9.250521 40 H 11.114507 10.187377 12.340973 11.509889 12.527412 41 H 11.112884 9.373156 12.032942 10.440333 11.731628 42 H 9.171228 8.561771 10.321311 9.782297 10.604307 43 H 2.918823 4.306077 4.251699 5.305726 5.288016 44 H 9.808542 8.415118 10.570420 9.286720 10.334970 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306386 3.327115 0.000000 34 H 9.856660 2.570087 1.773806 0.000000 35 H 8.143564 3.051623 4.220263 4.676698 0.000000 36 H 9.884992 2.508027 4.710709 4.521314 1.771463 37 H 8.978669 2.481899 4.887172 4.824644 1.768657 38 H 8.657693 4.021543 2.529931 3.476781 3.440753 39 H 10.394503 4.259543 4.486745 4.652165 3.443400 40 H 13.879114 4.514131 6.118357 4.702431 6.482715 41 H 12.867569 5.747760 6.554957 6.208626 5.499046 42 H 11.900065 4.686927 3.637226 2.543453 6.701529 43 H 6.622181 5.159573 4.588956 5.145636 5.893026 44 H 11.350316 6.844939 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867987 6.892915 6.635769 46 H 4.588670 5.532927 4.465377 5.913546 3.687800 47 H 2.665194 8.940579 7.656425 8.957667 8.102576 48 H 2.666931 8.006111 6.663967 8.250454 5.947648 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784950 0.000000 39 H 3.028813 4.587621 2.402013 0.000000 40 H 5.014967 6.205174 5.974229 4.938198 0.000000 41 H 4.424298 6.190694 4.727868 2.497203 4.284116 42 H 6.213509 6.991148 4.555045 5.339327 4.215659 43 H 6.831301 5.669611 6.558453 8.232414 9.326651 44 H 7.099118 8.263961 3.743658 4.595569 6.582390 45 H 7.974336 6.750565 7.385416 9.197522 11.157812 46 H 5.407405 4.835884 4.356395 5.888404 9.426287 47 H 9.672782 8.510439 8.749168 10.620544 13.244715 48 H 7.710283 7.102993 6.418272 7.943948 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129902 0.000000 43 H 10.389996 7.450765 0.000000 44 H 5.499776 4.153195 9.282439 0.000000 45 H 11.556352 9.167818 2.261203 10.224052 0.000000 46 H 8.355388 8.021477 4.768568 7.681402 4.279781 47 H 13.081444 11.122953 4.704108 11.483412 2.451530 48 H 10.377534 10.221766 6.322812 9.308838 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694803041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296473646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2088. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3223 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000500 -0.000003814 -0.000002022 2 9 0.000000258 -0.000003753 -0.000001481 3 9 0.000000371 -0.000000417 -0.000001682 4 8 0.000000017 0.000001308 0.000000466 5 7 -0.000001164 -0.000001860 0.000003081 6 7 0.000000268 0.000000130 -0.000001317 7 7 -0.000000975 -0.000000283 0.000003912 8 7 -0.000001443 -0.000002739 0.000004930 9 7 -0.000000286 0.000005624 0.000001989 10 6 0.000000065 -0.000000394 -0.000000300 11 6 0.000000453 -0.000000713 -0.000002129 12 6 -0.000000451 -0.000001978 0.000001220 13 6 0.000000067 -0.000000482 -0.000000531 14 6 0.000000947 0.000001126 -0.000003409 15 6 0.000000434 -0.000000786 -0.000001860 16 6 0.000000244 -0.000002061 -0.000001226 17 6 0.000000231 0.000001321 -0.000000355 18 6 0.000000231 -0.000000749 -0.000001088 19 6 0.000000298 -0.000002147 -0.000001610 20 6 0.000000268 0.000001341 -0.000000788 21 6 -0.000000878 -0.000003211 0.000003342 22 6 0.000000099 -0.000002283 -0.000001228 23 6 0.000000322 -0.000000438 -0.000001114 24 6 0.000000172 0.000000726 -0.000000462 25 6 -0.000001246 -0.000000552 0.000005121 26 6 0.000000141 0.000000130 -0.000000278 27 6 0.000000122 0.000002669 0.000000071 28 6 -0.000000005 0.000001385 0.000000137 29 6 0.000000137 0.000003972 0.000000764 30 6 -0.000000036 0.000003302 0.000000841 31 6 -0.000000208 0.000004568 0.000001288 32 1 0.000000624 -0.000002027 -0.000002783 33 1 -0.000000450 -0.000001748 0.000001741 34 1 -0.000000379 -0.000003409 0.000000580 35 1 0.000000813 0.000002347 -0.000002785 36 1 0.000001003 0.000001372 -0.000003694 37 1 0.000001263 0.000000754 -0.000004813 38 1 -0.000000417 0.000001587 0.000001810 39 1 0.000000120 0.000002662 0.000000015 40 1 0.000000377 -0.000003498 -0.000001998 41 1 0.000000258 0.000002676 -0.000000643 42 1 -0.000000888 -0.000004622 0.000002654 43 1 0.000000165 -0.000003473 -0.000001315 44 1 -0.000001579 0.000000380 0.000006144 45 1 0.000000120 -0.000001392 -0.000000699 46 1 0.000000112 0.000003174 0.000000037 47 1 -0.000000063 0.000000833 0.000000344 48 1 -0.000000038 0.000005444 0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006144 RMS 0.000001975 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 0.000000068 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= -9.09D-13 DEPred=-2.05D-11 R= 4.43D-02 Trust test= 4.43D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.13035538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.499875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591603 2.605003 2 9 0 -3.552946 -0.920473 1.743589 3 9 0 -6.929918 -0.948431 -1.487247 4 8 0 -0.781895 0.294425 -1.226480 5 7 0 -2.161067 1.985834 0.795444 6 7 0 1.557127 -1.052893 0.243440 7 7 0 -1.950198 2.721895 -0.316261 8 7 0 -3.767435 3.465807 0.787348 9 7 0 8.635624 0.817369 -1.739862 10 6 0 -1.499676 -0.194215 -0.122503 11 6 0 -0.867837 -1.558415 0.270552 12 6 0 -1.360732 0.809226 1.041909 13 6 0 -2.968093 -0.399477 -0.485020 14 6 0 -0.773106 -2.485076 -0.938212 15 6 0 0.485782 -1.379683 0.890912 16 6 0 -3.928624 -0.755507 0.453827 17 6 0 -3.409837 -0.237377 -1.795167 18 6 0 2.648445 -0.944544 1.073023 19 6 0 -5.262024 -0.945836 0.152868 20 6 0 -4.739054 -0.419179 -2.150583 21 6 0 -3.254313 2.433103 1.428337 22 6 0 2.387836 -1.199235 2.391996 23 6 0 -5.642912 -0.770321 -1.165511 24 6 0 3.942554 -0.573192 0.491529 25 6 0 -2.938437 3.596720 -0.272019 26 6 0 5.117092 -0.565984 1.250334 27 6 0 4.007940 -0.215517 -0.858629 28 6 0 6.324078 -0.208048 0.682063 29 6 0 5.210743 0.143228 -1.437251 30 6 0 6.377875 0.149738 -0.668853 31 6 0 7.623606 0.518295 -1.260314 32 1 0 -1.528117 -1.995591 1.020878 33 1 0 -0.314401 1.100782 1.115790 34 1 0 -1.681963 0.381173 1.986607 35 1 0 -0.089568 -2.061790 -1.669585 36 1 0 -1.750879 -2.614188 -1.399433 37 1 0 -0.400397 -3.461555 -0.634119 38 1 0 -1.004130 1.236135 -1.314544 39 1 0 -2.679869 0.031780 -2.543813 40 1 0 -5.973354 -1.216787 0.917378 41 1 0 -5.075828 -0.292615 -3.168451 42 1 0 -3.625332 1.984689 2.334756 43 1 0 3.061756 -1.176687 3.230775 44 1 0 -3.056507 4.353981 -1.028564 45 1 0 5.093231 -0.849684 2.293134 46 1 0 3.098808 -0.222878 -1.441289 47 1 0 7.227960 -0.206410 1.273760 48 1 0 5.254360 0.419826 -2.480763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.532001 4.239812 6.277808 0.000000 5 N 4.945817 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327366 8.662340 3.073590 4.833585 7 N 5.861022 4.480918 6.296039 2.843597 1.349866 8 N 7.011082 4.494425 5.887323 4.798606 2.184217 9 N 9.332588 12.795146 15.667417 9.445988 11.151754 10 C 3.792992 2.868042 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341196 2.383591 3.809155 12 C 3.549691 2.879239 6.364104 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824993 14 C 3.953194 4.167439 6.369385 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982111 4.282713 16 C 5.203668 1.353452 3.579491 3.718561 3.279620 17 C 6.194918 3.606923 3.604356 2.740857 3.635018 18 C 2.534962 6.237587 9.914638 4.311611 5.638757 19 C 6.511301 2.334947 2.339200 4.848959 4.315498 20 C 7.345609 4.101550 2.349470 4.125809 4.594472 21 C 5.787855 3.381573 5.783206 4.211277 1.340071 22 C 1.711849 5.982561 10.096136 5.037021 5.778076 23 C 7.454662 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607285 11.057441 5.101444 6.625343 25 C 6.977951 4.984509 6.169854 4.057933 2.082963 26 C 4.699758 8.691290 12.360059 6.455459 7.725950 27 C 4.959938 8.027173 10.980394 4.830929 6.755632 28 C 6.070184 9.959418 13.450743 7.374949 8.764912 29 C 6.275321 9.383573 12.189744 5.998249 7.919830 30 C 6.752024 10.275526 13.378083 7.182909 8.856012 31 C 8.175699 11.662281 14.629007 8.408550 10.105427 32 H 2.792025 2.403772 6.047039 3.294182 4.037721 33 H 3.250911 3.868821 7.398658 2.520911 2.072708 34 H 3.180738 2.292143 6.432460 3.337900 2.055078 35 H 4.378753 4.994732 6.932763 2.495478 5.172112 36 H 4.823062 3.999338 5.441039 3.070646 5.113311 37 H 3.908744 4.695654 7.048282 3.821494 5.900650 38 H 5.136568 4.527648 6.317999 0.971577 2.520437 39 H 6.388160 4.477818 4.487767 2.325221 3.903604 40 H 6.927747 2.574645 2.601779 5.816454 4.980480 41 H 8.293887 5.180879 2.587313 4.749077 5.422142 42 H 5.646008 2.965583 5.842190 4.860507 2.124512 43 H 2.444681 6.784663 11.051941 6.066709 6.573452 44 H 7.932847 5.979226 6.582498 4.657578 3.120407 45 H 4.431689 8.663914 12.603855 6.943615 7.931462 46 H 4.881842 7.407828 10.055042 3.920918 6.127615 47 H 6.771004 10.814738 14.443658 8.405939 9.653422 48 H 7.094602 9.859522 12.301050 6.166467 8.256783 6 7 8 9 10 6 N 0.000000 7 N 5.183012 0.000000 8 N 7.004673 2.252489 0.000000 9 N 7.585280 10.849585 12.932010 0.000000 10 C 3.196136 2.957061 4.400719 10.313265 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553948 12 C 3.552314 2.418760 3.593668 10.376196 1.543390 13 C 4.629819 3.287484 4.147082 11.734632 1.526369 14 C 2.979503 5.374469 6.881612 10.003648 2.537977 15 C 1.293751 4.920793 6.448205 8.841263 2.524754 16 C 5.497833 4.074252 4.237535 12.850935 2.558710 17 C 5.430628 3.615937 4.528888 12.091677 2.539367 18 C 1.375108 6.043211 7.790785 6.845653 4.381687 19 C 6.820593 4.963922 4.700953 14.136333 3.846560 20 C 6.765710 4.583535 4.966749 13.437996 3.828483 21 C 6.058556 2.197211 1.319333 12.410426 3.519469 22 C 2.308199 6.444257 7.888274 7.757176 4.737670 23 C 7.342040 5.152954 5.027509 14.378012 4.311168 24 C 2.445797 6.799606 8.708901 5.379374 5.489856 25 C 6.488042 1.320565 1.351530 11.993258 4.057534 26 C 3.731523 7.950532 9.767523 4.820270 6.767902 27 C 2.814647 6.664980 8.758872 4.822746 5.556633 28 C 4.861067 8.834301 10.739969 3.501491 7.865027 29 C 4.195752 7.693193 9.828328 3.503691 6.846323 30 C 5.051555 8.723366 10.772379 2.586546 7.903961 31 C 6.444538 9.869388 11.943055 1.159134 9.221527 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983609 2.711938 4.198174 9.398830 2.148316 34 H 3.948022 3.294560 3.911826 10.978590 2.193774 35 H 2.718299 5.308209 7.079376 9.188224 2.805299 36 H 4.009935 5.448557 6.768666 10.943990 2.747712 37 H 3.225471 6.382631 7.832360 10.058903 3.485065 38 H 3.771870 2.024623 4.126165 9.658215 1.926766 39 H 5.186273 3.568071 4.906320 11.371186 2.703086 40 H 7.562354 5.763754 5.177806 14.987359 4.705401 41 H 7.497675 5.195366 5.611236 13.830288 4.698548 42 H 6.360690 3.221403 2.146713 12.972902 3.912053 43 H 3.347149 7.273245 8.611675 7.729909 5.745989 44 H 7.220658 2.096426 2.142850 12.235992 4.891908 45 H 4.092258 8.317152 9.970069 5.620735 7.052047 46 H 2.429818 5.952297 8.106695 5.641595 4.783938 47 H 5.825499 9.764309 11.602607 3.480166 8.838627 48 H 4.822832 7.867035 10.067340 3.484239 7.180211 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061548 0.000000 15 C 1.499691 2.867705 3.844898 2.480400 0.000000 16 C 3.169648 3.064033 1.389536 3.858300 4.479689 17 C 3.531870 3.652836 1.392085 3.569156 4.867825 18 C 3.658556 4.376091 5.854067 4.257383 2.213509 19 C 4.438241 4.369292 2.442852 4.869302 5.811213 20 C 4.705962 4.807706 2.431211 4.633197 6.121451 21 C 4.792489 2.524273 3.430214 5.995451 5.367911 22 C 3.902427 4.461884 6.132113 4.768146 2.429738 23 C 5.048239 5.069984 2.784825 5.167888 6.493157 24 C 4.915216 5.508070 6.981466 5.285537 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151607 26 C 6.145263 6.625469 8.270997 6.570165 4.715964 27 C 5.181855 5.786604 6.988452 5.292979 4.101436 28 C 7.329152 7.760196 9.367133 7.627592 5.958360 29 C 6.539213 7.055073 8.251947 6.554652 5.483142 30 C 7.503373 7.952840 9.363896 7.625701 6.284008 31 C 8.874732 9.279181 10.659619 8.923495 7.692765 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157849 2.616021 34 H 2.714709 1.085759 2.893524 4.194755 3.000047 35 H 2.150169 4.148589 3.528795 1.086877 2.711539 36 H 2.164087 4.222810 2.687509 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215683 2.421216 2.687097 3.747321 3.731806 39 H 3.705784 3.898967 2.123131 3.542353 4.879642 40 H 5.157655 5.039496 3.415598 5.665188 6.461244 41 H 5.579981 5.722161 3.413909 5.319237 6.970771 42 H 4.941487 2.860346 3.750646 6.231076 5.504992 43 H 4.934606 5.319153 7.125326 5.813648 3.485945 44 H 6.436956 4.441599 4.785251 7.210742 7.007646 45 H 6.334625 6.780206 8.538488 6.894202 4.845175 46 H 4.521982 5.207591 6.144341 4.512465 3.688531 47 H 8.268994 8.651641 10.348434 8.608263 6.854204 48 H 6.997461 7.504684 8.500763 6.866459 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740132 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188870 6.810088 4.132185 4.811303 22 C 6.622013 7.215990 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707100 1.466546 9.218341 9.076055 25 C 4.522079 4.152408 7.324307 5.120000 4.785255 26 C 9.082693 9.060440 2.503790 10.443886 10.427434 27 C 8.062455 7.476697 2.472041 9.353541 8.844236 28 C 10.269845 10.044234 3.769026 11.621624 11.421968 29 C 9.376136 8.636397 3.748345 10.648632 9.991175 30 C 10.406911 9.859905 4.259135 11.720185 11.229661 31 C 11.747973 11.072216 5.686527 13.045314 12.430076 32 H 2.760758 3.816057 4.307098 3.974605 4.780518 33 H 4.116626 4.454892 3.600506 5.440114 5.705876 34 H 2.947701 4.203566 4.620022 4.235609 5.206025 35 H 4.577512 3.790573 4.033219 5.596516 4.954518 36 H 3.410549 2.925402 5.315525 4.185830 3.783051 37 H 4.577632 4.560712 4.306404 5.530245 5.511775 38 H 3.955558 2.861758 4.878232 5.004394 4.169973 39 H 3.341415 1.079707 6.513497 3.859449 2.144349 40 H 2.146760 3.858597 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079580 42 H 3.337446 4.694708 7.037944 4.003420 5.209340 43 H 7.533542 8.247661 2.209210 8.877619 9.507127 44 H 5.391191 4.668307 8.064584 5.860730 5.183912 45 H 9.207920 9.454697 2.733981 10.574559 10.798416 46 H 7.297942 6.518274 2.654316 8.542102 7.872338 47 H 11.200141 11.071675 4.642962 12.561960 12.449129 48 H 9.711870 8.716092 4.613208 10.926819 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763967 8.793903 0.000000 24 C 7.855591 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213786 8.082030 0.000000 26 C 8.894191 3.025431 11.029766 1.398348 9.194412 27 C 8.061372 3.762845 9.671656 1.398261 7.945402 28 C 9.963844 4.404580 12.121821 2.416877 10.058863 29 C 9.225632 4.943090 10.895423 2.416971 8.927121 30 C 10.118844 5.206624 12.066172 2.792830 9.941470 31 C 11.367694 6.610791 13.329292 4.220242 11.045822 32 H 4.770650 4.224788 4.817999 5.677295 5.910543 33 H 3.242816 3.771055 6.090845 4.616660 3.878310 34 H 2.644686 4.384666 5.191426 5.897564 4.125513 35 H 6.310056 4.835077 5.723777 4.810857 6.487526 36 H 5.977604 5.788436 4.313060 6.336922 6.423140 37 H 6.866263 4.695711 5.916848 5.335817 7.509462 38 H 3.744256 5.583448 5.056320 5.568235 3.225021 39 H 4.676999 7.180476 3.364923 7.309978 4.235175 40 H 4.579952 8.490247 2.155678 9.945893 5.813367 41 H 5.646053 9.351300 2.135780 9.736806 5.299499 42 H 1.077184 6.804324 4.890049 8.198362 3.140979 43 H 7.494805 1.076210 9.760313 2.939980 8.429549 44 H 3.124942 8.495841 5.741665 8.693364 1.076915 45 H 9.011441 2.729675 11.279774 2.155525 9.531958 46 H 7.459969 4.019057 8.763185 2.137852 7.239119 47 H 10.810595 5.065862 13.112108 3.397103 10.963980 48 H 9.577675 5.880654 11.040692 3.397269 9.060526 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801120 6.111395 8.060216 7.485264 8.364349 33 H 5.683073 4.930882 6.780159 6.161341 6.991136 34 H 6.904082 6.389555 8.133002 7.699923 8.489171 35 H 6.154077 4.566831 7.078239 5.745379 6.907976 36 H 7.641035 6.261796 8.679117 7.487920 8.616825 37 H 6.509852 5.479106 7.585262 6.717467 7.680339 38 H 6.877179 5.237939 7.731413 6.311430 7.489404 39 H 8.691690 6.901289 9.567385 7.968604 9.250520 40 H 11.114512 10.187393 12.340979 11.509906 12.527425 41 H 11.112876 9.373157 12.032933 10.440333 11.731623 42 H 9.171252 8.561860 10.321349 9.782393 10.604379 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808525 8.415201 10.570418 9.286813 10.335019 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306450 3.327107 0.000000 34 H 9.856719 2.570079 1.773806 0.000000 35 H 8.143549 3.051623 4.220276 4.676702 0.000000 36 H 9.884977 2.508026 4.710713 4.521306 1.771463 37 H 8.978638 2.481899 4.887176 4.824643 1.768657 38 H 8.657717 4.021543 2.529935 3.476782 3.440754 39 H 10.394502 4.259552 4.486747 4.652160 3.443395 40 H 13.879127 4.514131 6.118353 4.702421 6.482696 41 H 12.867564 5.747770 6.554958 6.208618 5.499034 42 H 11.900144 4.686919 3.637229 2.543452 6.701520 43 H 6.622184 5.159573 4.588950 5.145654 5.893029 44 H 11.350375 6.844944 4.764526 5.173377 7.097589 45 H 4.571778 6.839152 5.867959 6.892912 6.635794 46 H 4.588670 5.532921 4.465503 5.913638 3.687744 47 H 2.665194 8.940582 7.656429 8.957686 8.102588 48 H 2.666931 8.006105 6.664081 8.250543 5.947603 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028823 4.587626 2.402015 0.000000 40 H 5.014942 6.205158 5.974235 4.938198 0.000000 41 H 4.424298 6.190694 4.727872 2.497203 4.284116 42 H 6.213486 6.991137 4.555043 5.339306 4.215639 43 H 6.831303 5.669615 6.558435 8.232407 9.326662 44 H 7.099126 8.263965 3.743662 4.595570 6.582412 45 H 7.974357 6.750602 7.385378 9.197507 11.157813 46 H 5.407363 4.835802 4.356476 5.888422 9.426308 47 H 9.672792 8.510452 8.749146 10.620531 13.244718 48 H 7.710245 7.102920 6.418343 7.943963 11.844299 41 42 43 44 45 41 H 0.000000 42 H 6.129873 0.000000 43 H 10.389994 7.450791 0.000000 44 H 5.499785 4.153195 9.282425 0.000000 45 H 11.556341 9.167810 2.261193 10.223994 0.000000 46 H 8.355395 8.021591 4.768575 7.681529 4.279781 47 H 13.081433 11.122975 4.704105 11.483385 2.451529 48 H 10.377537 10.221885 6.322818 9.308973 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3682719828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3284390528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2252 86. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000220 -0.000002999 -0.000002114 2 9 0.000000090 -0.000003847 -0.000001295 3 9 0.000000446 -0.000000414 -0.000001629 4 8 -0.000000154 0.000001627 0.000000598 5 7 -0.000000462 -0.000001988 0.000002630 6 7 0.000000393 0.000000349 -0.000001174 7 7 -0.000001026 -0.000000234 0.000003929 8 7 -0.000001233 -0.000002230 0.000004849 9 7 -0.000000164 0.000005671 0.000001787 10 6 0.000000003 -0.000000354 -0.000000132 11 6 0.000000578 -0.000000699 -0.000002142 12 6 -0.000000338 -0.000002005 0.000001228 13 6 0.000000216 -0.000000303 -0.000000701 14 6 0.000000915 0.000000975 -0.000003496 15 6 0.000000392 -0.000001484 -0.000001701 16 6 0.000000158 -0.000002129 -0.000001149 17 6 0.000000094 0.000001306 -0.000000465 18 6 0.000000220 -0.000000344 -0.000000944 19 6 0.000000302 -0.000002150 -0.000001466 20 6 0.000000239 0.000001329 -0.000000722 21 6 -0.000001209 -0.000003288 0.000003466 22 6 0.000000406 -0.000002880 -0.000001590 23 6 0.000000314 -0.000000367 -0.000001539 24 6 0.000000102 0.000000763 -0.000000334 25 6 -0.000001492 -0.000000872 0.000005035 26 6 0.000000026 0.000000035 -0.000000349 27 6 0.000000067 0.000002725 0.000000147 28 6 -0.000000010 0.000001296 0.000000433 29 6 -0.000000145 0.000003947 0.000000629 30 6 -0.000000075 0.000003278 0.000000725 31 6 -0.000000065 0.000004630 0.000001519 32 1 0.000000624 -0.000002008 -0.000002814 33 1 -0.000000591 -0.000001669 0.000001669 34 1 -0.000000224 -0.000003508 0.000000592 35 1 0.000000839 0.000002355 -0.000002809 36 1 0.000001020 0.000001338 -0.000003699 37 1 0.000001281 0.000000760 -0.000004824 38 1 -0.000000398 0.000001418 0.000001911 39 1 0.000000113 0.000002641 0.000000032 40 1 0.000000310 -0.000003506 -0.000001957 41 1 0.000000296 0.000002655 -0.000000549 42 1 -0.000000948 -0.000004707 0.000002841 43 1 0.000000194 -0.000003529 -0.000001336 44 1 -0.000001553 0.000000320 0.000006206 45 1 0.000000120 -0.000001433 -0.000000752 46 1 0.000000164 0.000003214 0.000000046 47 1 -0.000000031 0.000000822 0.000000330 48 1 -0.000000022 0.000005495 0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001976 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 0.000000077 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= -7.73D-12 DEPred=-2.50D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.10838781D-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= 2.07328843D-03 Quartic linear search produced a step of -0.38767. Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 0.00000 3.23493 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 0.00000 2.65420 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 -0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 -0.00000 0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 -0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 -0.00000 0.00000 0.01255 D103 0.00373 0.00000 0.00000 -0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 -0.00000 0.00000 -3.12929 D105 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 -0.00000 0.00000 -0.00000 -0.00282 D108 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D109 -0.00225 0.00000 -0.00000 0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 -0.00000 0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.713361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591612 2.605001 2 9 0 -3.552944 -0.920463 1.743593 3 9 0 -6.929924 -0.948424 -1.487233 4 8 0 -0.781897 0.294414 -1.226490 5 7 0 -2.161055 1.985834 0.795434 6 7 0 1.557124 -1.052895 0.243440 7 7 0 -1.950193 2.721887 -0.316278 8 7 0 -3.767416 3.465815 0.787343 9 7 0 8.635617 0.817395 -1.739850 10 6 0 -1.499675 -0.194221 -0.122508 11 6 0 -0.867839 -1.558421 0.270550 12 6 0 -1.360722 0.809224 1.041899 13 6 0 -2.968095 -0.399479 -0.485019 14 6 0 -0.773109 -2.485085 -0.938213 15 6 0 0.485779 -1.379690 0.890910 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409841 -0.237384 -1.795166 18 6 0 2.648442 -0.944550 1.073023 19 6 0 -5.262026 -0.945828 0.152878 20 6 0 -4.739060 -0.419183 -2.150577 21 6 0 -3.254293 2.433112 1.428334 22 6 0 2.387834 -1.199249 2.391994 23 6 0 -5.642917 -0.770317 -1.165501 24 6 0 3.942550 -0.573192 0.491531 25 6 0 -2.938429 3.596716 -0.272034 26 6 0 5.117090 -0.565998 1.250334 27 6 0 4.007934 -0.215498 -0.858622 28 6 0 6.324076 -0.208055 0.682066 29 6 0 5.210736 0.143254 -1.437240 30 6 0 6.377870 0.149751 -0.668845 31 6 0 7.623600 0.518316 -1.260303 32 1 0 -1.528121 -1.995594 1.020876 33 1 0 -0.314390 1.100777 1.115772 34 1 0 -1.681949 0.381177 1.986601 35 1 0 -0.089570 -2.061802 -1.669587 36 1 0 -1.750882 -2.614196 -1.399435 37 1 0 -0.400401 -3.461564 -0.634118 38 1 0 -1.004132 1.236124 -1.314556 39 1 0 -2.679875 0.031767 -2.543815 40 1 0 -5.973355 -1.216772 0.917391 41 1 0 -5.075837 -0.292623 -3.168445 42 1 0 -3.625305 1.984705 2.334760 43 1 0 3.061754 -1.176704 3.230774 44 1 0 -3.056503 4.353972 -1.028582 45 1 0 5.093231 -0.849714 2.293130 46 1 0 3.098800 -0.222849 -1.441279 47 1 0 7.227959 -0.206427 1.273760 48 1 0 5.254351 0.419867 -2.480748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532006 4.239813 6.277807 0.000000 5 N 4.945818 3.359007 6.046698 2.975089 0.000000 6 N 2.557870 5.327363 8.662340 3.073590 4.833574 7 N 5.861026 4.480914 6.296033 2.843594 1.349866 8 N 7.011081 4.494424 5.887330 4.798607 2.184217 9 N 9.332587 12.795137 15.667418 9.445984 11.151728 10 C 3.792993 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549691 2.879241 6.364107 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824994 14 C 3.953193 4.167446 6.369390 2.794422 4.992098 15 C 1.745062 4.153221 7.799629 2.982114 4.282710 16 C 5.203665 1.353452 3.579491 3.718561 3.279621 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311615 5.638748 19 C 6.511297 2.334947 2.339200 4.848959 4.315500 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787852 3.381575 5.783216 4.211278 1.340071 22 C 1.711849 5.982557 10.096135 5.037028 5.778075 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607279 11.057441 5.101445 6.625329 25 C 6.977953 4.984505 6.169850 4.057932 2.082963 26 C 4.699757 8.691285 12.360059 6.455464 7.725942 27 C 4.959937 8.027165 10.980395 4.830924 6.755605 28 C 6.070184 9.959412 13.450744 7.374952 8.764899 29 C 6.275320 9.383564 12.189745 5.998243 7.919801 30 C 6.752023 10.275518 13.378084 7.182908 8.855990 31 C 8.175698 11.662273 14.629009 8.408547 10.105402 32 H 2.792024 2.403775 6.047037 3.294182 4.037722 33 H 3.250917 3.868825 7.398659 2.520908 2.072708 34 H 3.180732 2.292148 6.432465 3.337899 2.055079 35 H 4.378752 4.994738 6.932771 2.495476 5.172111 36 H 4.823061 3.999348 5.441046 3.070643 5.113313 37 H 3.908741 4.695660 7.048287 3.821493 5.900650 38 H 5.136573 4.527647 6.317997 0.971577 2.520435 39 H 6.388160 4.477819 4.487767 2.325220 3.903606 40 H 6.927742 2.574645 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646001 2.965589 5.842207 4.860509 2.124513 43 H 2.444681 6.784659 11.051938 6.066716 6.573452 44 H 7.932851 5.979221 6.582489 4.657576 3.120407 45 H 4.431689 8.663910 12.603855 6.943622 7.931463 46 H 4.881841 7.407819 10.055043 3.920907 6.127581 47 H 6.771004 10.814733 14.443660 8.405944 9.653414 48 H 7.094601 9.859513 12.301051 6.166458 8.256747 6 7 8 9 10 6 N 0.000000 7 N 5.183005 0.000000 8 N 7.004663 2.252489 0.000000 9 N 7.585280 10.849563 12.931978 0.000000 10 C 3.196133 2.957059 4.400720 10.313259 0.000000 11 C 2.477244 4.453862 5.823879 10.000094 1.553948 12 C 3.552303 2.418760 3.593668 10.376174 1.543390 13 C 4.629818 3.287479 4.147085 11.734628 1.526369 14 C 2.979506 5.374466 6.881615 10.003655 2.537978 15 C 1.293751 4.920792 6.448202 8.841263 2.524754 16 C 5.497831 4.074247 4.237537 12.850930 2.558710 17 C 5.430628 3.615932 4.528895 12.091678 2.539367 18 C 1.375108 6.043208 7.790774 6.845653 4.381685 19 C 6.820592 4.963917 4.700956 14.136330 3.846561 20 C 6.765711 4.583530 4.966757 13.437998 3.828483 21 C 6.058544 2.197211 1.319333 12.410395 3.519471 22 C 2.308199 6.444263 7.888271 7.757176 4.737671 23 C 7.342041 5.152948 5.027516 14.378012 4.311168 24 C 2.445797 6.799598 8.708884 5.379374 5.489853 25 C 6.488034 1.320565 1.351530 11.993233 4.057532 26 C 3.731522 7.950531 9.767513 4.820271 6.767902 27 C 2.814648 6.664957 8.758843 4.822746 5.556625 28 C 4.861067 8.834296 10.739954 3.501492 7.865025 29 C 4.195752 7.693167 9.828296 3.503690 6.846315 30 C 5.051555 8.723349 10.772353 2.586546 7.903956 31 C 6.444539 9.869369 11.943026 1.159134 9.221521 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983594 2.711939 4.198173 9.398803 2.148315 34 H 3.948008 3.294560 3.911826 10.978564 2.193775 35 H 2.718302 5.308205 7.079378 9.188231 2.805300 36 H 4.009938 5.448553 6.768673 10.943996 2.747713 37 H 3.225477 6.382628 7.832363 10.058914 3.485065 38 H 3.771868 2.024619 4.126165 9.658207 1.926766 39 H 5.186275 3.568067 4.906327 11.371188 2.703085 40 H 7.562353 5.763749 5.177808 14.987355 4.705402 41 H 7.497676 5.195361 5.611246 13.830292 4.698548 42 H 6.360677 3.221403 2.146713 12.972867 3.912057 43 H 3.347148 7.273253 8.611673 7.729908 5.745991 44 H 7.220652 2.096426 2.142850 12.235969 4.891906 45 H 4.092256 8.317161 9.970068 5.620736 7.052049 46 H 2.429819 5.952263 8.106659 5.641594 4.783927 47 H 5.825498 9.764309 11.602596 3.480167 8.838626 48 H 4.822833 7.867000 10.067299 3.484238 7.180200 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858307 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376082 5.854066 4.257385 2.213509 19 C 4.438242 4.369295 2.442852 4.869309 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430219 5.995455 5.367907 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508056 6.981464 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145262 6.625460 8.270997 6.570165 4.715964 27 C 5.181856 5.786580 6.988448 5.292989 4.101436 28 C 7.329152 7.760184 9.367132 7.627594 5.958360 29 C 6.539213 7.055048 8.251943 6.554662 5.483143 30 C 7.503373 7.952821 9.363893 7.625707 6.284008 31 C 8.874733 9.279160 10.659616 8.923501 7.692765 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528799 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215682 2.421214 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157657 5.039498 3.415598 5.665196 6.461243 41 H 5.579980 5.722163 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750655 6.231083 5.504986 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785246 7.210739 7.007645 45 H 6.334623 6.780204 8.538489 6.894197 4.845174 46 H 4.521984 5.207561 6.144335 4.512479 3.688532 47 H 8.268994 8.651633 10.348434 8.608263 6.854203 48 H 6.997462 7.504655 8.500758 6.866472 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188877 6.810076 4.132192 4.811312 22 C 6.622011 7.215992 1.368383 7.974849 8.487407 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707102 1.466545 9.218338 9.076057 25 C 4.522075 4.152407 7.324302 5.119995 4.785252 26 C 9.082691 9.060442 2.503789 10.443884 10.427436 27 C 8.062450 7.476696 2.472041 9.353538 8.844237 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376131 8.636397 3.748345 10.648629 9.991177 30 C 10.406907 9.859907 4.259135 11.720183 11.229663 31 C 11.747969 11.072217 5.686527 13.045311 12.430079 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116628 4.454891 3.600495 5.440116 5.705876 34 H 2.947706 4.203569 4.620006 4.235615 5.206030 35 H 4.577518 3.790577 4.033221 5.596523 4.954524 36 H 3.410558 2.925404 5.315526 4.185840 3.783055 37 H 4.577638 4.560713 4.306406 5.530252 5.511777 38 H 3.955556 2.861757 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694719 7.037927 4.003434 5.209354 43 H 7.533539 8.247663 2.209210 8.877616 9.507128 44 H 5.391184 4.668303 8.064582 5.860722 5.183906 45 H 9.207919 9.454700 2.733980 10.574557 10.798418 46 H 7.297936 6.518272 2.654316 8.542098 7.872338 47 H 11.200139 11.071678 4.642962 12.561959 12.449132 48 H 9.711864 8.716091 4.613208 10.926815 10.034006 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763976 8.793902 0.000000 24 C 7.855573 2.533940 9.729635 0.000000 25 C 2.084465 7.646397 5.213782 8.082019 0.000000 26 C 8.894178 3.025431 11.029766 1.398348 9.194409 27 C 8.061343 3.762844 9.671656 1.398261 7.945377 28 C 9.963827 4.404580 12.121822 2.416876 10.058856 29 C 9.225599 4.943089 10.895423 2.416971 8.927093 30 C 10.118817 5.206623 12.066172 2.792830 9.941451 31 C 11.367664 6.610791 13.329293 4.220242 11.045799 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771058 6.090846 4.616643 3.878311 34 H 2.644687 4.384657 5.191431 5.897546 4.125514 35 H 6.310058 4.835077 5.723784 4.810861 6.487524 36 H 5.977611 5.788435 4.313067 6.336925 6.423140 37 H 6.866266 4.695709 5.916853 5.335823 7.509461 38 H 3.744256 5.583456 5.056318 5.568235 3.225020 39 H 4.677006 7.180480 3.364922 7.309981 4.235174 40 H 4.579958 8.490244 2.155678 9.945890 5.813362 41 H 5.646063 9.351302 2.135780 9.736809 5.299497 42 H 1.077184 6.804314 4.890065 8.198340 3.140979 43 H 7.494800 1.076210 9.760312 2.939980 8.429555 44 H 3.124942 8.495846 5.741658 8.693356 1.076915 45 H 9.011436 2.729675 11.279774 2.155525 9.531965 46 H 7.459934 4.019057 8.763184 2.137852 7.239084 47 H 10.810582 5.065861 13.112109 3.397103 10.963978 48 H 9.577636 5.880653 11.040691 3.397269 9.060487 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683064 4.930851 6.780145 6.161309 6.991112 34 H 6.904068 6.389529 8.132984 7.699896 8.489147 35 H 6.154077 4.566841 7.078241 5.745389 6.907982 36 H 7.641035 6.261804 8.679118 7.487929 8.616830 37 H 6.509851 5.479121 7.585265 6.717483 7.680349 38 H 6.877183 5.237927 7.731415 6.311418 7.489399 39 H 8.691694 6.901290 9.567390 7.968606 9.250523 40 H 11.114509 10.187389 12.340976 11.509902 12.527421 41 H 11.112880 9.373160 12.032938 10.440337 11.731628 42 H 9.171234 8.561830 10.321327 9.782359 10.604349 43 H 2.918820 4.306081 4.251698 5.305730 5.288018 44 H 9.808526 8.415177 10.570414 9.286785 10.335002 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306424 3.327111 0.000000 34 H 9.856695 2.570083 1.773806 0.000000 35 H 8.143556 3.051623 4.220269 4.676700 0.000000 36 H 9.884984 2.508026 4.710711 4.521310 1.771463 37 H 8.978650 2.481899 4.887174 4.824644 1.768657 38 H 8.657711 4.021543 2.529932 3.476781 3.440753 39 H 10.394505 4.259548 4.486745 4.652162 3.443397 40 H 13.879124 4.514131 6.118356 4.702427 6.482704 41 H 12.867569 5.747766 6.554957 6.208622 5.499039 42 H 11.900112 4.686924 3.637227 2.543453 6.701525 43 H 6.622183 5.159572 4.588954 5.145646 5.893028 44 H 11.350355 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839150 5.867960 6.892903 6.635790 46 H 4.588670 5.532923 4.465463 5.913609 3.687760 47 H 2.665194 8.940582 7.656420 8.957671 8.102588 48 H 2.666931 8.006107 6.664043 8.250513 5.947617 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784951 0.000000 39 H 3.028820 4.587625 2.402014 0.000000 40 H 5.014953 6.205166 5.974233 4.938198 0.000000 41 H 4.424299 6.190695 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555044 5.339316 4.215653 43 H 6.831301 5.669611 6.558444 8.232411 9.326658 44 H 7.099123 8.263963 3.743660 4.595568 6.582403 45 H 7.974353 6.750595 7.385387 9.197512 11.157810 46 H 5.407375 4.835824 4.356456 5.888421 9.426304 47 H 9.672792 8.510452 8.749151 10.620536 13.244715 48 H 7.710257 7.102941 6.418324 7.943963 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389995 7.450780 0.000000 44 H 5.499780 4.153195 9.282433 0.000000 45 H 11.556345 9.167799 2.261194 10.224005 0.000000 46 H 8.355397 8.021556 4.768574 7.681495 4.279781 47 H 13.081438 11.122955 4.704105 11.483387 2.451529 48 H 10.377541 10.221846 6.322817 9.308935 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686304735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287975430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000410 -0.000003581 -0.000002069 2 9 0.000000199 -0.000003780 -0.000001440 3 9 0.000000402 -0.000000415 -0.000001662 4 8 -0.000000060 0.000001468 0.000000497 5 7 -0.000000953 -0.000001927 0.000002901 6 7 0.000000319 0.000000156 -0.000001283 7 7 -0.000000994 -0.000000326 0.000003869 8 7 -0.000001445 -0.000002684 0.000004826 9 7 -0.000000250 0.000005638 0.000001906 10 6 0.000000035 -0.000000398 -0.000000232 11 6 0.000000486 -0.000000710 -0.000002131 12 6 -0.000000440 -0.000001977 0.000001211 13 6 0.000000114 -0.000000387 -0.000000579 14 6 0.000000947 0.000001071 -0.000003433 15 6 0.000000430 -0.000001020 -0.000001781 16 6 0.000000205 -0.000002072 -0.000001167 17 6 0.000000209 0.000001310 -0.000000379 18 6 0.000000199 -0.000000637 -0.000001061 19 6 0.000000329 -0.000002147 -0.000001553 20 6 0.000000249 0.000001337 -0.000000770 21 6 -0.000000935 -0.000003177 0.000003464 22 6 0.000000190 -0.000002429 -0.000001308 23 6 0.000000304 -0.000000422 -0.000001259 24 6 0.000000169 0.000000753 -0.000000426 25 6 -0.000001260 -0.000000566 0.000005166 26 6 0.000000138 0.000000073 -0.000000307 27 6 0.000000105 0.000002735 0.000000079 28 6 -0.000000001 0.000001377 0.000000178 29 6 0.000000092 0.000003958 0.000000755 30 6 -0.000000033 0.000003298 0.000000775 31 6 -0.000000226 0.000004567 0.000001433 32 1 0.000000617 -0.000002027 -0.000002799 33 1 -0.000000500 -0.000001712 0.000001712 34 1 -0.000000326 -0.000003453 0.000000584 35 1 0.000000822 0.000002349 -0.000002788 36 1 0.000001010 0.000001361 -0.000003691 37 1 0.000001269 0.000000761 -0.000004817 38 1 -0.000000411 0.000001530 0.000001830 39 1 0.000000122 0.000002661 0.000000016 40 1 0.000000355 -0.000003500 -0.000001991 41 1 0.000000270 0.000002671 -0.000000617 42 1 -0.000000911 -0.000004653 0.000002713 43 1 0.000000178 -0.000003476 -0.000001319 44 1 -0.000001569 0.000000355 0.000006161 45 1 0.000000114 -0.000001416 -0.000000713 46 1 0.000000125 0.000003178 0.000000043 47 1 -0.000000064 0.000000829 0.000000337 48 1 -0.000000037 0.000005454 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001974 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 0.000000027 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= 1.27D-11 DEPred=-1.71D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.25890751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79458 0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 -0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00000 -0.00000 -1.01600 D11 1.05723 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0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.949846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591602 2.605003 2 9 0 -3.552946 -0.920470 1.743590 3 9 0 -6.929920 -0.948429 -1.487243 4 8 0 -0.781896 0.294422 -1.226483 5 7 0 -2.161064 1.985834 0.795440 6 7 0 1.557127 -1.052894 0.243440 7 7 0 -1.950198 2.721892 -0.316267 8 7 0 -3.767431 3.465808 0.787345 9 7 0 8.635622 0.817375 -1.739859 10 6 0 -1.499676 -0.194217 -0.122504 11 6 0 -0.867837 -1.558416 0.270552 12 6 0 -1.360729 0.809226 1.041906 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773106 -2.485079 -0.938212 15 6 0 0.485781 -1.379684 0.890911 16 6 0 -3.928624 -0.755505 0.453829 17 6 0 -3.409838 -0.237379 -1.795167 18 6 0 2.648444 -0.944545 1.073023 19 6 0 -5.262024 -0.945834 0.152871 20 6 0 -4.739055 -0.419180 -2.150581 21 6 0 -3.254308 2.433106 1.428336 22 6 0 2.387835 -1.199236 2.391996 23 6 0 -5.642914 -0.770320 -1.165508 24 6 0 3.942553 -0.573192 0.491530 25 6 0 -2.938436 3.596717 -0.272025 26 6 0 5.117092 -0.565993 1.250333 27 6 0 4.007938 -0.215507 -0.858626 28 6 0 6.324079 -0.208055 0.682063 29 6 0 5.210740 0.143239 -1.437246 30 6 0 6.377874 0.149741 -0.668851 31 6 0 7.623605 0.518300 -1.260310 32 1 0 -1.528118 -1.995592 1.020878 33 1 0 -0.314397 1.100781 1.115783 34 1 0 -1.681958 0.381175 1.986605 35 1 0 -0.089568 -2.061794 -1.669586 36 1 0 -1.750879 -2.614191 -1.399433 37 1 0 -0.400397 -3.461558 -0.634118 38 1 0 -1.004131 1.236132 -1.314547 39 1 0 -2.679871 0.031776 -2.543813 40 1 0 -5.973354 -1.216783 0.917382 41 1 0 -5.075831 -0.292618 -3.168449 42 1 0 -3.625324 1.984694 2.334757 43 1 0 3.061755 -1.176687 3.230776 44 1 0 -3.056509 4.353977 -1.028571 45 1 0 5.093233 -0.849701 2.293131 46 1 0 3.098805 -0.222862 -1.441284 47 1 0 7.227961 -0.206424 1.273758 48 1 0 5.254357 0.419844 -2.480756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945815 3.359007 6.046696 2.975089 0.000000 6 N 2.557870 5.327366 8.662340 3.073591 4.833582 7 N 5.861021 4.480916 6.296036 2.843595 1.349866 8 N 7.011079 4.494424 5.887323 4.798606 2.184217 9 N 9.332587 12.795144 15.667418 9.445988 11.151748 10 C 3.792991 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549688 2.879240 6.364105 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824993 14 C 3.953195 4.167442 6.369387 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982113 4.282712 16 C 5.203666 1.353452 3.579491 3.718561 3.279620 17 C 6.194917 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237586 9.914638 4.311613 5.638754 19 C 6.511300 2.334947 2.339200 4.848959 4.315498 20 C 7.345607 4.101550 2.349470 4.125808 4.594472 21 C 5.787851 3.381574 5.783209 4.211277 1.340071 22 C 1.711849 5.982560 10.096136 5.037023 5.778075 23 C 7.454661 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607284 11.057442 5.101445 6.625340 25 C 6.977949 4.984507 6.169850 4.057932 2.082963 26 C 4.699758 8.691290 12.360060 6.455462 7.725950 27 C 4.959938 8.027171 10.980395 4.830927 6.755622 28 C 6.070184 9.959417 13.450744 7.374952 8.764911 29 C 6.275321 9.383571 12.189745 5.998247 7.919820 30 C 6.752024 10.275524 13.378083 7.182910 8.856007 31 C 8.175698 11.662280 14.629008 8.408550 10.105421 32 H 2.792025 2.403774 6.047039 3.294182 4.037722 33 H 3.250910 3.868823 7.398658 2.520909 2.072708 34 H 3.180733 2.292145 6.432462 3.337900 2.055079 35 H 4.378753 4.994735 6.932766 2.495478 5.172112 36 H 4.823063 3.999341 5.441042 3.070646 5.113311 37 H 3.908745 4.695656 7.048284 3.821494 5.900650 38 H 5.136568 4.527648 6.317998 0.971577 2.520436 39 H 6.388159 4.477819 4.487767 2.325220 3.903604 40 H 6.927745 2.574645 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422142 42 H 5.646003 2.965585 5.842196 4.860508 2.124513 43 H 2.444681 6.784662 11.051940 6.066710 6.573450 44 H 7.932846 5.979224 6.582492 4.657577 3.120407 45 H 4.431689 8.663914 12.603856 6.943619 7.931467 46 H 4.881841 7.407825 10.055042 3.920913 6.127601 47 H 6.771004 10.814738 14.443660 8.405943 9.653424 48 H 7.094602 9.859520 12.301050 6.166464 8.256771 6 7 8 9 10 6 N 0.000000 7 N 5.183011 0.000000 8 N 7.004671 2.252489 0.000000 9 N 7.585280 10.849580 12.932002 0.000000 10 C 3.196135 2.957060 4.400719 10.313264 0.000000 11 C 2.477244 4.453863 5.823878 10.000093 1.553948 12 C 3.552311 2.418760 3.593667 10.376190 1.543390 13 C 4.629819 3.287481 4.147081 11.734631 1.526369 14 C 2.979503 5.374468 6.881612 10.003649 2.537978 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497833 4.074249 4.237535 12.850934 2.558710 17 C 5.430628 3.615934 4.528889 12.091678 2.539367 18 C 1.375108 6.043211 7.790782 6.845653 4.381687 19 C 6.820593 4.963919 4.700952 14.136333 3.846561 20 C 6.765711 4.583532 4.966749 13.437997 3.828483 21 C 6.058553 2.197211 1.319333 12.410418 3.519469 22 C 2.308199 6.444258 7.888272 7.757176 4.737670 23 C 7.342041 5.152951 5.027510 14.378012 4.311168 24 C 2.445797 6.799605 8.708897 5.379374 5.489856 25 C 6.488041 1.320565 1.351530 11.993253 4.057533 26 C 3.731522 7.950535 9.767524 4.820270 6.767903 27 C 2.814648 6.664972 8.758862 4.822746 5.556630 28 C 4.861067 8.834303 10.739969 3.501491 7.865027 29 C 4.195752 7.693184 9.828318 3.503690 6.846321 30 C 5.051555 8.723363 10.772373 2.586546 7.903960 31 C 6.444538 9.869384 11.943048 1.159134 9.221526 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983605 2.711939 4.198174 9.398822 2.148316 34 H 3.948018 3.294560 3.911826 10.978582 2.193774 35 H 2.718299 5.308207 7.079376 9.188226 2.805300 36 H 4.009936 5.448555 6.768668 10.943991 2.747713 37 H 3.225472 6.382630 7.832361 10.058904 3.485065 38 H 3.771870 2.024621 4.126164 9.658214 1.926766 39 H 5.186274 3.568068 4.906321 11.371187 2.703085 40 H 7.562354 5.763751 5.177805 14.987359 4.705402 41 H 7.497676 5.195362 5.611237 13.830289 4.698548 42 H 6.360687 3.221403 2.146713 12.972892 3.912054 43 H 3.347149 7.273246 8.611672 7.729908 5.745989 44 H 7.220657 2.096426 2.142850 12.235988 4.891907 45 H 4.092257 8.317160 9.970074 5.620736 7.052049 46 H 2.429819 5.952282 8.106680 5.641594 4.783934 47 H 5.825499 9.764314 11.602609 3.480166 8.838628 48 H 4.822833 7.867023 10.067325 3.484238 7.180207 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531870 3.652836 1.392085 3.569157 4.867826 18 C 3.658556 4.376088 5.854067 4.257384 2.213509 19 C 4.438242 4.369293 2.442852 4.869305 5.811213 20 C 4.705962 4.807706 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430215 5.995452 5.367910 22 C 3.902427 4.461882 6.132113 4.768147 2.429738 23 C 5.048239 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508066 6.981466 5.285538 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151606 26 C 6.145262 6.625468 8.270998 6.570164 4.715964 27 C 5.181856 5.786595 6.988451 5.292983 4.101436 28 C 7.329152 7.760194 9.367134 7.627592 5.958360 29 C 6.539213 7.055065 8.251946 6.554655 5.483143 30 C 7.503373 7.952835 9.363896 7.625703 6.284008 31 C 8.874732 9.279175 10.659619 8.923496 7.692765 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157848 2.616020 34 H 2.714709 1.085759 2.893526 4.194756 3.000044 35 H 2.150169 4.148588 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215683 2.421215 2.687096 3.747321 3.731807 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157656 5.039497 3.415598 5.665191 6.461244 41 H 5.579981 5.722161 3.413909 5.319238 6.970771 42 H 4.941488 2.860346 3.750648 6.231079 5.504990 43 H 4.934606 5.319151 7.125326 5.813648 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007646 45 H 6.334624 6.780208 8.538490 6.894198 4.845174 46 H 4.521983 5.207579 6.144338 4.512471 3.688531 47 H 8.268994 8.651642 10.348435 8.608261 6.854204 48 H 6.997461 7.504673 8.500762 6.866464 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401706 4.188872 6.810085 4.132187 4.811305 22 C 6.622012 7.215990 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707101 1.466546 9.218340 9.076056 25 C 4.522076 4.152406 7.324306 5.119997 4.785252 26 C 9.082693 9.060441 2.503789 10.443886 10.427436 27 C 8.062454 7.476696 2.472041 9.353540 8.844237 28 C 10.269845 10.044235 3.769026 11.621624 11.421969 29 C 9.376134 8.636397 3.748345 10.648632 9.991176 30 C 10.406910 9.859906 4.259135 11.720185 11.229662 31 C 11.747972 11.072217 5.686527 13.045314 12.430077 32 H 2.760759 3.816057 4.307098 3.974605 4.780517 33 H 4.116627 4.454891 3.600503 5.440114 5.705876 34 H 2.947703 4.203567 4.620016 4.235612 5.206027 35 H 4.577514 3.790574 4.033220 5.596519 4.954520 36 H 3.410553 2.925403 5.315525 4.185834 3.783053 37 H 4.577635 4.560713 4.306404 5.530248 5.511777 38 H 3.955557 2.861757 4.878233 5.004393 4.169972 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337450 4.694711 7.037938 4.003425 5.209344 43 H 7.533541 8.247661 2.209210 8.877618 9.507127 44 H 5.391187 4.668304 8.064584 5.860725 5.183907 45 H 9.207921 9.454699 2.733980 10.574559 10.798417 46 H 7.297939 6.518272 2.654316 8.542101 7.872337 47 H 11.200142 11.071677 4.642962 12.561961 12.449131 48 H 9.711868 8.716091 4.613208 10.926818 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779109 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855586 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213782 8.082028 0.000000 26 C 8.894190 3.025431 11.029767 1.398348 9.194415 27 C 8.061362 3.762845 9.671656 1.398261 7.945393 28 C 9.963842 4.404580 12.121822 2.416876 10.058865 29 C 9.225621 4.943089 10.895423 2.416971 8.927112 30 C 10.118837 5.206623 12.066172 2.792830 9.941466 31 C 11.367686 6.610791 13.329293 4.220242 11.045818 32 H 4.770651 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771055 6.090845 4.616655 3.878310 34 H 2.644687 4.384662 5.191428 5.897558 4.125513 35 H 6.310057 4.835078 5.723779 4.810858 6.487525 36 H 5.977606 5.788436 4.313063 6.336923 6.423140 37 H 6.866264 4.695711 5.916850 5.335818 7.509461 38 H 3.744255 5.583450 5.056319 5.568236 3.225020 39 H 4.677000 7.180477 3.364923 7.309979 4.235173 40 H 4.579953 8.490247 2.155678 9.945893 5.813364 41 H 5.646056 9.351300 2.135780 9.736807 5.299496 42 H 1.077184 6.804320 4.890054 8.198355 3.140979 43 H 7.494801 1.076210 9.760313 2.939980 8.429549 44 H 3.124942 8.495842 5.741660 8.693363 1.076915 45 H 9.011444 2.729675 11.279775 2.155525 9.531966 46 H 7.459954 4.019057 8.763184 2.137852 7.239104 47 H 10.810596 5.065862 13.112110 3.397103 10.963985 48 H 9.577661 5.880653 11.040692 3.397269 9.060512 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485265 8.364349 33 H 5.683073 4.930871 6.780157 6.161331 6.991129 34 H 6.904079 6.389545 8.132998 7.699913 8.489164 35 H 6.154076 4.566835 7.078238 5.745383 6.907978 36 H 7.641034 6.261799 8.679116 7.487923 8.616826 37 H 6.509849 5.479112 7.585261 6.717472 7.680341 38 H 6.877183 5.237935 7.731416 6.311426 7.489404 39 H 8.691692 6.901289 9.567388 7.968605 9.250521 40 H 11.114512 10.187392 12.340979 11.509905 12.527424 41 H 11.112878 9.373158 12.032935 10.440335 11.731625 42 H 9.171249 8.561850 10.321345 9.782382 10.604371 43 H 2.918820 4.306081 4.251699 5.305730 5.288018 44 H 9.808530 8.415193 10.570422 9.286804 10.335017 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306443 3.327108 0.000000 34 H 9.856712 2.570081 1.773806 0.000000 35 H 8.143551 3.051623 4.220274 4.676701 0.000000 36 H 9.884979 2.508026 4.710712 4.521307 1.771463 37 H 8.978640 2.481899 4.887176 4.824643 1.768657 38 H 8.657717 4.021543 2.529933 3.476781 3.440754 39 H 10.394504 4.259551 4.486746 4.652161 3.443396 40 H 13.879127 4.514131 6.118354 4.702424 6.482699 41 H 12.867566 5.747769 6.554957 6.208619 5.499036 42 H 11.900135 4.686920 3.637229 2.543453 6.701522 43 H 6.622183 5.159573 4.588950 5.145650 5.893029 44 H 11.350372 6.844942 4.764526 5.173377 7.097587 45 H 4.571778 6.839151 5.867963 6.892911 6.635791 46 H 4.588670 5.532922 4.465487 5.913626 3.687751 47 H 2.665194 8.940582 7.656430 8.957683 8.102586 48 H 2.666931 8.006106 6.664068 8.250532 5.947609 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028823 4.587626 2.402014 0.000000 40 H 5.014946 6.205161 5.974234 4.938198 0.000000 41 H 4.424299 6.190695 4.727871 2.497203 4.284116 42 H 6.213490 6.991139 4.555043 5.339309 4.215644 43 H 6.831303 5.669615 6.558437 8.232407 9.326661 44 H 7.099124 8.263964 3.743660 4.595567 6.582407 45 H 7.974354 6.750596 7.385384 9.197509 11.157813 46 H 5.407369 4.835812 4.356467 5.888421 9.426306 47 H 9.672790 8.510449 8.749151 10.620534 13.244719 48 H 7.710250 7.102928 6.418336 7.943963 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129878 0.000000 43 H 10.389994 7.450786 0.000000 44 H 5.499780 4.153195 9.282426 0.000000 45 H 11.556343 9.167811 2.261194 10.224004 0.000000 46 H 8.355395 8.021577 4.768574 7.681515 4.279781 47 H 13.081435 11.122972 4.704105 11.483392 2.451529 48 H 10.377538 10.221871 6.322817 9.308959 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891830 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684454010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286124679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000367 -0.000003278 -0.000002022 2 9 0.000000123 -0.000003772 -0.000001521 3 9 0.000000381 -0.000000413 -0.000001669 4 8 -0.000000019 0.000001463 0.000000522 5 7 -0.000001034 -0.000001919 0.000003123 6 7 0.000000328 0.000000293 -0.000001317 7 7 -0.000000832 -0.000000422 0.000003909 8 7 -0.000001218 -0.000002537 0.000005100 9 7 -0.000000346 0.000005621 0.000001928 10 6 -0.000000038 -0.000000402 -0.000000161 11 6 0.000000448 -0.000000745 -0.000002209 12 6 -0.000000444 -0.000001924 0.000001255 13 6 0.000000051 -0.000000416 -0.000000539 14 6 0.000000933 0.000001057 -0.000003453 15 6 0.000000497 -0.000001213 -0.000001766 16 6 0.000000167 -0.000002127 -0.000001148 17 6 0.000000277 0.000001306 -0.000000337 18 6 0.000000063 -0.000000510 -0.000001038 19 6 0.000000432 -0.000002116 -0.000001516 20 6 0.000000214 0.000001337 -0.000000826 21 6 -0.000000901 -0.000003322 0.000003265 22 6 0.000000251 -0.000002729 -0.000001310 23 6 0.000000276 -0.000000436 -0.000001179 24 6 0.000000166 0.000000769 -0.000000421 25 6 -0.000001611 -0.000000579 0.000004957 26 6 0.000000156 0.000000051 -0.000000232 27 6 0.000000079 0.000002733 0.000000013 28 6 0.000000028 0.000001347 0.000000270 29 6 0.000000000 0.000003968 0.000000705 30 6 -0.000000149 0.000003275 0.000000785 31 6 0.000000091 0.000004665 0.000001338 32 1 0.000000623 -0.000001999 -0.000002800 33 1 -0.000000496 -0.000001701 0.000001689 34 1 -0.000000244 -0.000003446 0.000000519 35 1 0.000000830 0.000002347 -0.000002798 36 1 0.000001022 0.000001351 -0.000003694 37 1 0.000001276 0.000000755 -0.000004818 38 1 -0.000000420 0.000001507 0.000001860 39 1 0.000000132 0.000002652 -0.000000021 40 1 0.000000351 -0.000003485 -0.000002012 41 1 0.000000264 0.000002667 -0.000000654 42 1 -0.000000861 -0.000004599 0.000002632 43 1 0.000000193 -0.000003514 -0.000001329 44 1 -0.000001559 0.000000372 0.000006133 45 1 0.000000108 -0.000001437 -0.000000719 46 1 0.000000121 0.000003198 0.000000055 47 1 -0.000000038 0.000000819 0.000000347 48 1 -0.000000038 0.000005485 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006133 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000056 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= -1.96D-11 DEPred=-1.95D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.85135767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 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2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.282731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735221 -1.591645 2.604995 2 9 0 -3.552934 -0.920426 1.743606 3 9 0 -6.929938 -0.948407 -1.487196 4 8 0 -0.781900 0.294384 -1.226515 5 7 0 -2.161027 1.985834 0.795407 6 7 0 1.557118 -1.052906 0.243439 7 7 0 -1.950181 2.721868 -0.316319 8 7 0 -3.767374 3.465828 0.787329 9 7 0 8.635597 0.817465 -1.739820 10 6 0 -1.499672 -0.194234 -0.122522 11 6 0 -0.867844 -1.558436 0.270544 12 6 0 -1.360698 0.809221 1.041873 13 6 0 -2.968096 -0.399483 -0.485019 14 6 0 -0.773117 -2.485108 -0.938213 15 6 0 0.485774 -1.379710 0.890906 16 6 0 -3.928622 -0.755481 0.453845 17 6 0 -3.409850 -0.237407 -1.795166 18 6 0 2.648435 -0.944566 1.073024 19 6 0 -5.262027 -0.945799 0.152903 20 6 0 -4.739073 -0.419199 -2.150565 21 6 0 -3.254247 2.433131 1.428324 22 6 0 2.387827 -1.199278 2.391993 23 6 0 -5.642927 -0.770308 -1.165476 24 6 0 3.942542 -0.573194 0.491537 25 6 0 -2.938408 3.596707 -0.272067 26 6 0 5.117087 -0.566041 1.250332 27 6 0 4.007917 -0.215442 -0.858601 28 6 0 6.324071 -0.208080 0.682070 29 6 0 5.210716 0.143328 -1.437213 30 6 0 6.377856 0.149785 -0.668826 31 6 0 7.623584 0.518369 -1.260277 32 1 0 -1.528131 -1.995601 1.020871 33 1 0 -0.314362 1.100768 1.115728 34 1 0 -1.681913 0.381185 1.986584 35 1 0 -0.089572 -2.061834 -1.669587 36 1 0 -1.750890 -2.614213 -1.399438 37 1 0 -0.400419 -3.461588 -0.634111 38 1 0 -1.004133 1.236093 -1.314592 39 1 0 -2.679887 0.031724 -2.543825 40 1 0 -5.973354 -1.216723 0.917425 41 1 0 -5.075856 -0.292654 -3.168433 42 1 0 -3.625244 1.984740 2.334763 43 1 0 3.061747 -1.176736 3.230773 44 1 0 -3.056491 4.353954 -1.028624 45 1 0 5.093234 -0.849806 2.293115 46 1 0 3.098778 -0.222764 -1.441251 47 1 0 7.227958 -0.206484 1.273757 48 1 0 5.254326 0.419986 -2.480709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425020 0.000000 3 F 8.712890 4.673651 0.000000 4 O 4.532023 4.239812 6.277807 0.000000 5 N 4.945829 3.358992 6.046698 2.975091 0.000000 6 N 2.557870 5.327352 8.662340 3.073591 4.833551 7 N 5.861046 4.480894 6.296018 2.843593 1.349866 8 N 7.011085 4.494405 5.887338 4.798613 2.184216 9 N 9.332587 12.795109 15.667419 9.445970 11.151662 10 C 3.793001 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128366 6.341196 2.383592 3.809153 12 C 3.549702 2.879237 6.364109 2.397009 1.444192 13 C 4.968299 2.362241 4.123332 2.410544 2.824994 14 C 3.953187 4.167464 6.369401 2.794417 4.992099 15 C 1.745062 4.153215 7.799626 2.982123 4.282704 16 C 5.203658 1.353451 3.579491 3.718560 3.279613 17 C 6.194917 3.606923 3.604356 2.740855 3.635028 18 C 2.534962 6.237566 9.914634 4.311621 5.638726 19 C 6.511287 2.334947 2.339200 4.848958 4.315494 20 C 7.345602 4.101550 2.349470 4.125807 4.594481 21 C 5.787852 3.381561 5.783231 4.211284 1.340070 22 C 1.711849 5.982541 10.096127 5.037042 5.778070 23 C 7.454651 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607259 11.057440 5.101445 6.625293 25 C 6.977968 4.984482 6.169839 4.057935 2.082963 26 C 4.699758 8.691269 12.360059 6.455474 7.725928 27 C 4.959936 8.027138 10.980393 4.830903 6.755533 28 C 6.070184 9.959393 13.450745 7.374956 8.764872 29 C 6.275319 9.383535 12.189744 5.998221 7.919723 30 C 6.752023 10.275493 13.378084 7.182898 8.855934 31 C 8.175698 11.662246 14.629010 8.408536 10.105340 32 H 2.792023 2.403783 6.047027 3.294182 4.037724 33 H 3.250943 3.868824 7.398660 2.520903 2.072708 34 H 3.180728 2.292149 6.432475 3.337898 2.055079 35 H 4.378746 4.994754 6.932791 2.495474 5.172111 36 H 4.823057 3.999375 5.441061 3.070632 5.113315 37 H 3.908730 4.695678 7.048294 3.821491 5.900650 38 H 5.136596 4.527640 6.317990 0.971577 2.520438 39 H 6.388163 4.477818 4.487768 2.325220 3.903617 40 H 6.927730 2.574646 2.601778 5.816453 4.980472 41 H 8.293881 5.180879 2.587314 4.749075 5.422155 42 H 5.645991 2.965583 5.842236 4.860516 2.124512 43 H 2.444682 6.784641 11.051929 6.066732 6.573448 44 H 7.932870 5.979196 6.582470 4.657578 3.120407 45 H 4.431690 8.663900 12.603854 6.943642 7.931474 46 H 4.881839 7.407788 10.055039 3.920869 6.127487 47 H 6.771005 10.814717 14.443661 8.405954 9.653399 48 H 7.094600 9.859480 12.301051 6.166425 8.256650 6 7 8 9 10 6 N 0.000000 7 N 5.182992 0.000000 8 N 7.004641 2.252489 0.000000 9 N 7.585280 10.849508 12.931899 0.000000 10 C 3.196124 2.957054 4.400723 10.313238 0.000000 11 C 2.477244 4.453859 5.823879 10.000094 1.553948 12 C 3.552276 2.418759 3.593667 10.376117 1.543390 13 C 4.629814 3.287468 4.147089 11.734615 1.526369 14 C 2.979513 5.374461 6.881621 10.003673 2.537978 15 C 1.293751 4.920793 6.448196 8.841263 2.524754 16 C 5.497825 4.074228 4.237530 12.850912 2.558710 17 C 5.430628 3.615927 4.528913 12.091676 2.539366 18 C 1.375108 6.043202 7.790751 6.845653 4.381680 19 C 6.820587 4.963897 4.700951 14.136317 3.846560 20 C 6.765712 4.583522 4.966775 13.438000 3.828483 21 C 6.058518 2.197211 1.319333 12.410315 3.519475 22 C 2.308200 6.444274 7.888261 7.757175 4.737673 23 C 7.342040 5.152934 5.027523 14.378009 4.311168 24 C 2.445797 6.799577 8.708846 5.379374 5.489842 25 C 6.488020 1.320565 1.351530 11.993168 4.057531 26 C 3.731521 7.950536 9.767497 4.820271 6.767899 27 C 2.814650 6.664893 8.758767 4.822745 5.556599 28 C 4.861066 8.834287 10.739923 3.501492 7.865018 29 C 4.195754 7.693096 9.828210 3.503690 6.846289 30 C 5.051555 8.723307 10.772290 2.586546 7.903938 31 C 6.444539 9.869319 11.942953 1.159134 9.221502 32 H 3.318408 4.921455 5.907280 10.901198 2.133795 33 H 2.983562 2.711942 4.198172 9.398733 2.148314 34 H 3.947973 3.294560 3.911826 10.978499 2.193775 35 H 2.718307 5.308202 7.079386 9.188247 2.805302 36 H 4.009943 5.448544 6.768682 10.944012 2.747712 37 H 3.225491 6.382624 7.832367 10.058950 3.485065 38 H 3.771868 2.024619 4.126171 9.658182 1.926765 39 H 5.186277 3.568070 4.906352 11.371191 2.703085 40 H 7.562348 5.763727 5.177795 14.987339 4.705402 41 H 7.497679 5.195357 5.611271 13.830301 4.698548 42 H 6.360645 3.221402 2.146713 12.972779 3.912063 43 H 3.347149 7.273267 8.611662 7.729906 5.745993 44 H 7.220642 2.096426 2.142850 12.235910 4.891903 45 H 4.092253 8.317193 9.970079 5.620738 7.052056 46 H 2.429822 5.952170 8.106561 5.641594 4.783890 47 H 5.825497 9.764315 11.602578 3.480168 8.838624 48 H 4.822835 7.866903 10.067189 3.484237 7.180167 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526036 3.888264 3.061560 0.000000 15 C 1.499691 2.867693 3.844897 2.480401 0.000000 16 C 3.169653 3.064034 1.389536 3.858322 4.479685 17 C 3.531865 3.652841 1.392085 3.569158 4.867825 18 C 3.658556 4.376058 5.854061 4.257389 2.213509 19 C 4.438244 4.369295 2.442852 4.869324 5.811208 20 C 4.705958 4.807712 2.431212 4.633204 6.121450 21 C 4.792491 2.524273 3.430228 5.995462 5.367897 22 C 3.902427 4.461875 6.132111 4.768144 2.429738 23 C 5.048238 5.069989 2.784825 5.167904 6.493154 24 C 4.915216 5.508020 6.981458 5.285550 3.572003 25 C 5.581860 3.462035 4.001970 6.490046 6.151605 26 C 6.145261 6.625443 8.270995 6.570164 4.715963 27 C 5.181858 5.786515 6.988433 5.293015 4.101437 28 C 7.329151 7.760156 9.367128 7.627598 5.958359 29 C 6.539215 7.054982 8.251927 6.554688 5.483144 30 C 7.503373 7.952770 9.363883 7.625723 6.284008 31 C 8.874733 9.279106 10.659605 8.923519 7.692765 32 H 1.090909 2.809894 2.624652 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157840 2.616014 34 H 2.714707 1.085759 2.893533 4.194757 3.000021 35 H 2.150168 4.148582 3.528812 1.086877 2.711538 36 H 2.164088 4.222814 2.687523 1.088777 3.431084 37 H 2.158443 4.687310 3.998960 1.088529 2.728595 38 H 3.215684 2.421215 2.687090 3.747314 3.731818 39 H 3.705776 3.898973 2.123131 3.542344 4.879644 40 H 5.157660 5.039498 3.415597 5.665214 6.461238 41 H 5.579975 5.722168 3.413909 5.319238 6.970771 42 H 4.941492 2.860346 3.750671 6.231094 5.504971 43 H 4.934606 5.319147 7.125324 5.813645 3.485945 44 H 6.436953 4.441599 4.785236 7.210737 7.007648 45 H 6.334620 6.780207 8.538493 6.894184 4.845171 46 H 4.521986 5.207478 6.144313 4.512519 3.688533 47 H 8.268992 8.651615 10.348433 8.608261 6.854202 48 H 6.997465 7.504574 8.500737 6.866508 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608844 6.740134 0.000000 19 C 1.380129 2.779812 7.963795 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401710 4.188898 6.810046 4.132196 4.811334 22 C 6.622002 7.215993 1.368383 7.974838 8.487406 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873365 7.707102 1.466546 9.218329 9.076059 25 C 4.522058 4.152411 7.324291 5.119977 4.785253 26 C 9.082683 9.060447 2.503789 10.443877 10.427442 27 C 8.062432 7.476691 2.472042 9.353525 8.844236 28 C 10.269832 10.044240 3.769026 11.621614 11.421976 29 C 9.376112 8.636391 3.748345 10.648616 9.991177 30 C 10.406892 9.859906 4.259135 11.720172 11.229666 31 C 11.747952 11.072216 5.686527 13.045300 12.430082 32 H 2.760756 3.816042 4.307098 3.974599 4.780502 33 H 4.116628 4.454892 3.600469 5.440116 5.705877 34 H 2.947711 4.203577 4.619970 4.235622 5.206039 35 H 4.577535 3.790587 4.033223 5.596543 4.954538 36 H 3.410581 2.925399 5.315529 4.185864 3.783056 37 H 4.577651 4.560709 4.306416 5.530264 5.511776 38 H 3.955549 2.861752 4.878241 5.004383 4.169966 39 H 3.341415 1.079707 6.513505 3.859448 2.144349 40 H 2.146760 3.858596 8.627486 1.078833 3.401773 41 H 3.827695 2.159743 8.836267 3.390064 1.079580 42 H 3.337469 4.694746 7.037888 4.003452 5.209386 43 H 7.533528 8.247664 2.209210 8.877603 9.507126 44 H 5.391164 4.668301 8.064578 5.860697 5.183900 45 H 9.207916 9.454709 2.733980 10.574553 10.798424 46 H 7.297913 6.518260 2.654315 8.542083 7.872333 47 H 11.200132 11.071685 4.642962 12.561952 12.449139 48 H 9.711841 8.716081 4.613208 10.926800 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779089 0.000000 23 C 4.763990 8.793896 0.000000 24 C 7.855528 2.533940 9.729632 0.000000 25 C 2.084465 7.646402 5.213772 8.081995 0.000000 26 C 8.894152 3.025432 11.029766 1.398348 9.194409 27 C 8.061265 3.762843 9.671651 1.398261 7.945309 28 C 9.963787 4.404580 12.121821 2.416876 10.058841 29 C 9.225514 4.943087 10.895418 2.416971 8.927016 30 C 10.118750 5.206622 12.066169 2.792830 9.941401 31 C 11.367590 6.610790 13.329290 4.220242 11.045741 32 H 4.770656 4.224788 4.817987 5.677296 5.910539 33 H 3.242812 3.771060 6.090847 4.616600 3.878312 34 H 2.644687 4.384633 5.191440 5.897499 4.125514 35 H 6.310065 4.835074 5.723802 4.810868 6.487527 36 H 5.977625 5.788434 4.313082 6.336932 6.423137 37 H 6.866271 4.695707 5.916859 5.335842 7.509460 38 H 3.744262 5.583476 5.056311 5.568233 3.225023 39 H 4.677030 7.180486 3.364923 7.309986 4.235188 40 H 4.579956 8.490230 2.155678 9.945878 5.813338 41 H 5.646090 9.351303 2.135781 9.736815 5.299504 42 H 1.077184 6.804283 4.890093 8.198286 3.140978 43 H 7.494781 1.076210 9.760304 2.939979 8.429561 44 H 3.124942 8.495858 5.741640 8.693339 1.076915 45 H 9.011436 2.729677 11.279775 2.155525 9.531994 46 H 7.459837 4.019054 8.763176 2.137852 7.238990 47 H 10.810554 5.065863 13.112110 3.397103 10.963979 48 H 9.577531 5.880651 11.040686 3.397269 9.060383 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111399 8.060216 7.485269 8.364352 33 H 5.683046 4.930769 6.780113 6.161225 6.991050 34 H 6.904035 6.389461 8.132943 7.699825 8.489088 35 H 6.154073 4.566868 7.078242 5.745415 6.907996 36 H 7.641034 6.261826 8.679121 7.487952 8.616844 37 H 6.509853 5.479168 7.585276 6.717532 7.680380 38 H 6.877198 5.237894 7.731421 6.311381 7.489382 39 H 8.691705 6.901289 9.567400 7.968605 9.250527 40 H 11.114499 10.187375 12.340965 11.509887 12.527407 41 H 11.112889 9.373164 12.032948 10.440343 11.731637 42 H 9.171195 8.561748 10.321275 9.782270 10.604273 43 H 2.918822 4.306078 4.251699 5.305727 5.288016 44 H 9.808535 8.415114 10.570410 9.286713 10.334960 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761023 0.000000 33 H 8.306357 3.327121 0.000000 34 H 9.856632 2.570090 1.773805 0.000000 35 H 8.143572 3.051623 4.220256 4.676695 0.000000 36 H 9.884999 2.508027 4.710707 4.521318 1.771463 37 H 8.978684 2.481898 4.887171 4.824643 1.768657 38 H 8.657689 4.021543 2.529931 3.476782 3.440751 39 H 10.394509 4.259535 4.486746 4.652169 3.443400 40 H 13.879109 4.514129 6.118356 4.702433 6.482726 41 H 12.867579 5.747752 6.554958 6.208632 5.499051 42 H 11.900029 4.686929 3.637223 2.543452 6.701534 43 H 6.622181 5.159572 4.588960 5.145623 5.893025 44 H 11.350303 6.844937 4.764529 5.173377 7.097589 45 H 4.571779 6.839147 5.867970 6.892889 6.635774 46 H 4.588671 5.532928 4.465356 5.913529 3.687804 47 H 2.665194 8.940581 7.656401 8.957638 8.102583 48 H 2.666931 8.006113 6.663941 8.250431 5.947655 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922971 4.784949 0.000000 39 H 3.028802 4.587614 2.402013 0.000000 40 H 5.014981 6.205182 5.974225 4.938198 0.000000 41 H 4.424294 6.190690 4.727866 2.497203 4.284116 42 H 6.213520 6.991151 4.555050 5.339344 4.215665 43 H 6.831301 5.669609 6.558465 8.232418 9.326641 44 H 7.099116 8.263961 3.743662 4.595578 6.582373 45 H 7.974341 6.750577 7.385419 9.197526 11.157801 46 H 5.407408 4.835891 4.356397 5.888412 9.426288 47 H 9.672789 8.510453 8.749166 10.620549 13.244705 48 H 7.710289 7.103005 6.418268 7.943957 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129924 0.000000 43 H 10.389996 7.450745 0.000000 44 H 5.499779 4.153195 9.282448 0.000000 45 H 11.556354 9.167783 2.261201 10.224045 0.000000 46 H 8.355398 8.021461 4.768569 7.681403 4.279781 47 H 13.081449 11.122913 4.704107 11.483399 2.451530 48 H 10.377546 10.221741 6.322812 9.308831 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3698689068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3300359680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2329 2222. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000399 -0.000003784 -0.000002152 2 9 0.000000311 -0.000003834 -0.000001180 3 9 0.000000420 -0.000000422 -0.000001652 4 8 -0.000000071 0.000001371 0.000000493 5 7 -0.000000464 -0.000001992 0.000002481 6 7 0.000000327 0.000000145 -0.000001063 7 7 -0.000001385 0.000000089 0.000003940 8 7 -0.000001554 -0.000002293 0.000004457 9 7 -0.000000002 0.000005703 0.000001871 10 6 0.000000174 -0.000000323 -0.000000304 11 6 0.000000633 -0.000000666 -0.000001974 12 6 -0.000000313 -0.000002087 0.000001196 13 6 0.000000270 -0.000000415 -0.000000764 14 6 0.000000934 0.000001085 -0.000003419 15 6 0.000000180 -0.000000851 -0.000001893 16 6 0.000000341 -0.000002017 -0.000001232 17 6 -0.000000044 0.000001335 -0.000000548 18 6 0.000000664 -0.000000677 -0.000000944 19 6 -0.000000018 -0.000002205 -0.000001640 20 6 0.000000355 0.000001330 -0.000000659 21 6 -0.000001189 -0.000003167 0.000003532 22 6 0.000000211 -0.000002192 -0.000001625 23 6 0.000000428 -0.000000341 -0.000001490 24 6 0.000000062 0.000000678 -0.000000374 25 6 -0.000000934 -0.000000942 0.000005301 26 6 -0.000000102 0.000000143 -0.000000465 27 6 0.000000089 0.000002593 0.000000349 28 6 -0.000000105 0.000001286 0.000000393 29 6 -0.000000098 0.000003964 0.000000651 30 6 0.000000077 0.000003305 0.000000880 31 6 -0.000000398 0.000004522 0.000001325 32 1 0.000000634 -0.000002042 -0.000002785 33 1 -0.000000531 -0.000001755 0.000001750 34 1 -0.000000436 -0.000003451 0.000000698 35 1 0.000000816 0.000002354 -0.000002805 36 1 0.000000985 0.000001367 -0.000003714 37 1 0.000001252 0.000000744 -0.000004816 38 1 -0.000000393 0.000001544 0.000001847 39 1 0.000000072 0.000002639 0.000000106 40 1 0.000000329 -0.000003532 -0.000001900 41 1 0.000000294 0.000002657 -0.000000487 42 1 -0.000001056 -0.000004789 0.000003031 43 1 0.000000153 -0.000003476 -0.000001343 44 1 -0.000001583 0.000000286 0.000006272 45 1 0.000000153 -0.000001379 -0.000000747 46 1 0.000000167 0.000003195 0.000000014 47 1 -0.000000039 0.000000835 0.000000328 48 1 -0.000000012 0.000005463 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000095 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= 2.32D-11 DEPred=-2.28D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.28615425D-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= 2.07328843D-03 Quartic linear search produced a step of -0.74625. Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 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1.86665 0.00000 0.00000 -0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89737 0.00000 0.00000 -0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 -0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 -0.00000 0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 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-0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 -0.00000 -0.00001 0.01255 D103 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 -0.00000 -0.00000 -3.12929 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.987409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591617 2.604999 2 9 0 -3.552943 -0.920460 1.743594 3 9 0 -6.929926 -0.948421 -1.487229 4 8 0 -0.781898 0.294411 -1.226492 5 7 0 -2.161053 1.985834 0.795432 6 7 0 1.557124 -1.052897 0.243439 7 7 0 -1.950192 2.721885 -0.316280 8 7 0 -3.767412 3.465815 0.787343 9 7 0 8.635615 0.817403 -1.739846 10 6 0 -1.499675 -0.194222 -0.122509 11 6 0 -0.867839 -1.558422 0.270549 12 6 0 -1.360720 0.809224 1.041897 13 6 0 -2.968095 -0.399479 -0.485019 14 6 0 -0.773110 -2.485087 -0.938214 15 6 0 0.485779 -1.379692 0.890909 16 6 0 -3.928624 -0.755499 0.453834 17 6 0 -3.409842 -0.237385 -1.795166 18 6 0 2.648442 -0.944553 1.073023 19 6 0 -5.262026 -0.945824 0.152880 20 6 0 -4.739061 -0.419184 -2.150576 21 6 0 -3.254289 2.433113 1.428334 22 6 0 2.387833 -1.199253 2.391993 23 6 0 -5.642918 -0.770316 -1.165499 24 6 0 3.942550 -0.573194 0.491531 25 6 0 -2.938426 3.596715 -0.272035 26 6 0 5.117089 -0.565998 1.250335 27 6 0 4.007934 -0.215498 -0.858622 28 6 0 6.324075 -0.208053 0.682067 29 6 0 5.210735 0.143256 -1.437239 30 6 0 6.377869 0.149754 -0.668843 31 6 0 7.623599 0.518322 -1.260300 32 1 0 -1.528122 -1.995595 1.020875 33 1 0 -0.314387 1.100776 1.115768 34 1 0 -1.681945 0.381177 1.986600 35 1 0 -0.089571 -2.061804 -1.669588 36 1 0 -1.750884 -2.614197 -1.399435 37 1 0 -0.400403 -3.461566 -0.634119 38 1 0 -1.004131 1.236121 -1.314558 39 1 0 -2.679877 0.031763 -2.543816 40 1 0 -5.973355 -1.216767 0.917394 41 1 0 -5.075839 -0.292625 -3.168444 42 1 0 -3.625300 1.984707 2.334760 43 1 0 3.061753 -1.176709 3.230773 44 1 0 -3.056501 4.353971 -1.028584 45 1 0 5.093230 -0.849714 2.293131 46 1 0 3.098800 -0.222850 -1.441280 47 1 0 7.227957 -0.206424 1.273763 48 1 0 5.254351 0.419870 -2.480747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532008 4.239813 6.277807 0.000000 5 N 4.945819 3.359005 6.046697 2.975090 0.000000 6 N 2.557870 5.327362 8.662341 3.073591 4.833572 7 N 5.861028 4.480912 6.296032 2.843594 1.349866 8 N 7.011081 4.494421 5.887330 4.798607 2.184216 9 N 9.332587 12.795134 15.667419 9.445984 11.151722 10 C 3.792994 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549693 2.879240 6.364106 2.397010 1.444192 13 C 4.968300 2.362241 4.123332 2.410544 2.824994 14 C 3.953192 4.167448 6.369391 2.794421 4.992098 15 C 1.745063 4.153220 7.799629 2.982115 4.282709 16 C 5.203664 1.353452 3.579491 3.718561 3.279620 17 C 6.194917 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914637 4.311615 5.638746 19 C 6.511296 2.334947 2.339200 4.848958 4.315499 20 C 7.345606 4.101550 2.349470 4.125808 4.594475 21 C 5.787852 3.381572 5.783216 4.211278 1.340070 22 C 1.711849 5.982555 10.096134 5.037029 5.778075 23 C 7.454658 3.585158 1.338515 4.976634 4.854379 24 C 3.973770 7.607277 11.057442 5.101446 6.625326 25 C 6.977955 4.984502 6.169849 4.057933 2.082963 26 C 4.699757 8.691282 12.360059 6.455464 7.725938 27 C 4.959938 8.027163 10.980396 4.830924 6.755602 28 C 6.070184 9.959409 13.450744 7.374952 8.764894 29 C 6.275320 9.383562 12.189746 5.998243 7.919796 30 C 6.752023 10.275516 13.378085 7.182907 8.855985 31 C 8.175698 11.662271 14.629010 8.408547 10.105396 32 H 2.792024 2.403776 6.047036 3.294182 4.037723 33 H 3.250920 3.868824 7.398659 2.520907 2.072708 34 H 3.180732 2.292148 6.432466 3.337899 2.055079 35 H 4.378752 4.994739 6.932772 2.495475 5.172111 36 H 4.823061 3.999350 5.441048 3.070642 5.113313 37 H 3.908740 4.695663 7.048288 3.821493 5.900650 38 H 5.136575 4.527646 6.317997 0.971577 2.520436 39 H 6.388160 4.477818 4.487767 2.325220 3.903607 40 H 6.927741 2.574645 2.601779 5.816453 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.646001 2.965587 5.842208 4.860510 2.124512 43 H 2.444681 6.784657 11.051937 6.066717 6.573452 44 H 7.932853 5.979218 6.582488 4.657577 3.120407 45 H 4.431689 8.663907 12.603854 6.943622 7.931459 46 H 4.881841 7.407818 10.055044 3.920907 6.127579 47 H 6.771004 10.814730 14.443659 8.405944 9.653409 48 H 7.094602 9.859511 12.301053 6.166457 8.256743 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004661 2.252489 0.000000 9 N 7.585281 10.849558 12.931971 0.000000 10 C 3.196132 2.957058 4.400720 10.313257 0.000000 11 C 2.477244 4.453862 5.823878 10.000094 1.553948 12 C 3.552301 2.418759 3.593667 10.376169 1.543390 13 C 4.629818 3.287479 4.147085 11.734628 1.526369 14 C 2.979507 5.374465 6.881615 10.003658 2.537978 15 C 1.293751 4.920792 6.448201 8.841263 2.524754 16 C 5.497831 4.074245 4.237536 12.850929 2.558710 17 C 5.430628 3.615932 4.528896 12.091679 2.539367 18 C 1.375108 6.043208 7.790773 6.845653 4.381685 19 C 6.820591 4.963915 4.700955 14.136329 3.846560 20 C 6.765711 4.583530 4.966758 13.437999 3.828483 21 C 6.058543 2.197211 1.319333 12.410387 3.519471 22 C 2.308199 6.444263 7.888271 7.757176 4.737672 23 C 7.342041 5.152947 5.027516 14.378012 4.311168 24 C 2.445797 6.799596 8.708881 5.379374 5.489852 25 C 6.488034 1.320565 1.351530 11.993227 4.057532 26 C 3.731522 7.950529 9.767509 4.820271 6.767901 27 C 2.814648 6.664954 8.758840 4.822746 5.556624 28 C 4.861067 8.834292 10.739949 3.501492 7.865024 29 C 4.195753 7.693163 9.828291 3.503690 6.846314 30 C 5.051555 8.723345 10.772347 2.586546 7.903955 31 C 6.444539 9.869364 11.943019 1.159134 9.221519 32 H 3.318407 4.921458 5.907281 10.901197 2.133795 33 H 2.983592 2.711939 4.198173 9.398796 2.148315 34 H 3.948005 3.294560 3.911826 10.978558 2.193775 35 H 2.718303 5.308204 7.079378 9.188234 2.805300 36 H 4.009939 5.448553 6.768673 10.943999 2.747713 37 H 3.225477 6.382627 7.832363 10.058918 3.485065 38 H 3.771868 2.024619 4.126166 9.658204 1.926766 39 H 5.186275 3.568068 4.906329 11.371190 2.703085 40 H 7.562353 5.763746 5.177805 14.987354 4.705402 41 H 7.497677 5.195361 5.611247 13.830294 4.698548 42 H 6.360675 3.221402 2.146713 12.972859 3.912057 43 H 3.347149 7.273254 8.611672 7.729908 5.745991 44 H 7.220651 2.096426 2.142850 12.235963 4.891906 45 H 4.092257 8.317159 9.970064 5.620736 7.052048 46 H 2.429819 5.952261 8.106657 5.641594 4.783926 47 H 5.825499 9.764305 11.602590 3.480167 8.838625 48 H 4.822833 7.866996 10.067294 3.484238 7.180199 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480401 0.000000 16 C 3.169650 3.064035 1.389536 3.858308 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376080 5.854066 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430219 5.995455 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915217 5.508053 6.981464 5.285542 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145263 6.625457 8.270996 6.570167 4.715964 27 C 5.181857 5.786577 6.988448 5.292991 4.101436 28 C 7.329152 7.760180 9.367132 7.627596 5.958360 29 C 6.539214 7.055045 8.251943 6.554664 5.483143 30 C 7.503373 7.952816 9.363893 7.625710 6.284008 31 C 8.874733 9.279155 10.659616 8.923504 7.692765 32 H 1.090909 2.809889 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616018 34 H 2.714709 1.085759 2.893528 4.194756 3.000038 35 H 2.150169 4.148586 3.528799 1.086877 2.711540 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215682 2.421214 2.687095 3.747318 3.731809 39 H 3.705781 3.898969 2.123131 3.542351 4.879643 40 H 5.157657 5.039498 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750655 6.231083 5.504985 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007646 45 H 6.334623 6.780201 8.538489 6.894199 4.845174 46 H 4.521984 5.207558 6.144335 4.512480 3.688532 47 H 8.268994 8.651629 10.348433 8.608265 6.854204 48 H 6.997463 7.504651 8.500758 6.866474 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188879 6.810073 4.132191 4.811313 22 C 6.622010 7.215992 1.368383 7.974848 8.487407 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707102 1.466546 9.218338 9.076058 25 C 4.522073 4.152407 7.324301 5.119994 4.785253 26 C 9.082689 9.060442 2.503790 10.443883 10.427437 27 C 8.062450 7.476697 2.472042 9.353538 8.844239 28 C 10.269840 10.044237 3.769026 11.621621 11.421971 29 C 9.376130 8.636398 3.748345 10.648629 9.991178 30 C 10.406906 9.859907 4.259135 11.720182 11.229664 31 C 11.747967 11.072218 5.686527 13.045311 12.430080 32 H 2.760758 3.816053 4.307098 3.974604 4.780513 33 H 4.116628 4.454891 3.600493 5.440115 5.705876 34 H 2.947706 4.203570 4.620003 4.235615 5.206031 35 H 4.577519 3.790577 4.033222 5.596524 4.954524 36 H 3.410560 2.925403 5.315527 4.185842 3.783055 37 H 4.577640 4.560712 4.306407 5.530253 5.511777 38 H 3.955556 2.861757 4.878234 5.004391 4.169972 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337457 4.694721 7.037924 4.003434 5.209356 43 H 7.533538 8.247663 2.209210 8.877614 9.507128 44 H 5.391183 4.668303 8.064582 5.860720 5.183906 45 H 9.207917 9.454700 2.733980 10.574556 10.798418 46 H 7.297936 6.518273 2.654316 8.542099 7.872339 47 H 11.200137 11.071679 4.642962 12.561957 12.449132 48 H 9.711863 8.716092 4.613208 10.926815 10.034008 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855569 2.533940 9.729635 0.000000 25 C 2.084465 7.646398 5.213781 8.082017 0.000000 26 C 8.894173 3.025431 11.029766 1.398348 9.194406 27 C 8.061339 3.762844 9.671657 1.398261 7.945374 28 C 9.963821 4.404580 12.121821 2.416877 10.058852 29 C 9.225594 4.943089 10.895423 2.416971 8.927089 30 C 10.118811 5.206623 12.066172 2.792830 9.941446 31 C 11.367657 6.610791 13.329293 4.220242 11.045794 32 H 4.770653 4.224787 4.817996 5.677295 5.910542 33 H 3.242814 3.771058 6.090846 4.616639 3.878311 34 H 2.644687 4.384655 5.191432 5.897542 4.125513 35 H 6.310058 4.835077 5.723784 4.810863 6.487524 36 H 5.977612 5.788435 4.313068 6.336926 6.423140 37 H 6.866266 4.695708 5.916854 5.335824 7.509461 38 H 3.744256 5.583457 5.056318 5.568234 3.225020 39 H 4.677008 7.180480 3.364923 7.309982 4.235176 40 H 4.579956 8.490242 2.155678 9.945889 5.813359 41 H 5.646065 9.351302 2.135780 9.736811 5.299498 42 H 1.077184 6.804311 4.890066 8.198335 3.140979 43 H 7.494798 1.076210 9.760311 2.939980 8.429555 44 H 3.124942 8.495847 5.741656 8.693355 1.076915 45 H 9.011432 2.729674 11.279774 2.155525 9.531963 46 H 7.459931 4.019057 8.763185 2.137852 7.239083 47 H 10.810575 5.065861 13.112109 3.397103 10.963973 48 H 9.577631 5.880653 11.040693 3.397269 9.060483 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485266 8.364350 33 H 5.683060 4.930847 6.780140 6.161304 6.991106 34 H 6.904063 6.389525 8.132979 7.699891 8.489142 35 H 6.154080 4.566844 7.078244 5.745392 6.907986 36 H 7.641037 6.261806 8.679121 7.487932 8.616833 37 H 6.509853 5.479123 7.585268 6.717486 7.680352 38 H 6.877183 5.237927 7.731414 6.311416 7.489397 39 H 8.691695 6.901292 9.567391 7.968607 9.250524 40 H 11.114508 10.187389 12.340974 11.509902 12.527420 41 H 11.112881 9.373162 12.032939 10.440339 11.731630 42 H 9.171229 8.561825 10.321320 9.782354 10.604342 43 H 2.918819 4.306081 4.251698 5.305730 5.288018 44 H 9.808524 8.415176 10.570411 9.286782 10.334998 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306418 3.327111 0.000000 34 H 9.856689 2.570084 1.773805 0.000000 35 H 8.143560 3.051623 4.220268 4.676699 0.000000 36 H 9.884987 2.508026 4.710711 4.521311 1.771463 37 H 8.978653 2.481899 4.887173 4.824644 1.768657 38 H 8.657708 4.021543 2.529931 3.476781 3.440752 39 H 10.394507 4.259547 4.486745 4.652163 3.443396 40 H 13.879122 4.514131 6.118355 4.702427 6.482705 41 H 12.867571 5.747765 6.554957 6.208623 5.499039 42 H 11.900104 4.686924 3.637227 2.543453 6.701524 43 H 6.622182 5.159572 4.588955 5.145644 5.893028 44 H 11.350350 6.844941 4.764527 5.173377 7.097586 45 H 4.571779 6.839150 5.867956 6.892899 6.635792 46 H 4.588670 5.532923 4.465459 5.913606 3.687762 47 H 2.665194 8.940582 7.656415 8.957666 8.102591 48 H 2.666931 8.006108 6.664038 8.250508 5.947620 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784950 0.000000 39 H 3.028819 4.587624 2.402015 0.000000 40 H 5.014955 6.205168 5.974233 4.938198 0.000000 41 H 4.424299 6.190695 4.727871 2.497203 4.284116 42 H 6.213499 6.991144 4.555045 5.339318 4.215652 43 H 6.831301 5.669611 6.558446 8.232411 9.326656 44 H 7.099123 8.263963 3.743660 4.595569 6.582400 45 H 7.974355 6.750597 7.385387 9.197513 11.157808 46 H 5.407377 4.835826 4.356456 5.888423 9.426304 47 H 9.672794 8.510455 8.749150 10.620537 13.244713 48 H 7.710260 7.102944 6.418323 7.943965 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389995 7.450777 0.000000 44 H 5.499780 4.153195 9.282434 0.000000 45 H 11.556345 9.167794 2.261193 10.224003 0.000000 46 H 8.355399 8.021553 4.768574 7.681494 4.279781 47 H 13.081439 11.122948 4.704104 11.483383 2.451529 48 H 10.377543 10.221841 6.322816 9.308931 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687325136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288995824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.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= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3110 589. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000363 -0.000003540 -0.000002105 2 9 0.000000206 -0.000003813 -0.000001334 3 9 0.000000427 -0.000000415 -0.000001645 4 8 -0.000000091 0.000001486 0.000000531 5 7 -0.000000712 -0.000001967 0.000002704 6 7 0.000000351 0.000000209 -0.000001181 7 7 -0.000001117 -0.000000215 0.000003881 8 7 -0.000001429 -0.000002482 0.000004722 9 7 -0.000000146 0.000005674 0.000001856 10 6 0.000000077 -0.000000354 -0.000000263 11 6 0.000000551 -0.000000687 -0.000002080 12 6 -0.000000355 -0.000002010 0.000001186 13 6 0.000000188 -0.000000347 -0.000000639 14 6 0.000000945 0.000001037 -0.000003446 15 6 0.000000360 -0.000001101 -0.000001783 16 6 0.000000230 -0.000002053 -0.000001170 17 6 0.000000108 0.000001292 -0.000000455 18 6 0.000000323 -0.000000604 -0.000001013 19 6 0.000000240 -0.000002164 -0.000001548 20 6 0.000000277 0.000001338 -0.000000725 21 6 -0.000001070 -0.000003161 0.000003510 22 6 0.000000241 -0.000002421 -0.000001472 23 6 0.000000327 -0.000000388 -0.000001414 24 6 0.000000111 0.000000740 -0.000000380 25 6 -0.000001225 -0.000000732 0.000005199 26 6 0.000000060 0.000000056 -0.000000372 27 6 0.000000101 0.000002732 0.000000173 28 6 -0.000000019 0.000001338 0.000000274 29 6 -0.000000002 0.000003969 0.000000702 30 6 -0.000000012 0.000003296 0.000000784 31 6 -0.000000287 0.000004549 0.000001458 32 1 0.000000607 -0.000002022 -0.000002812 33 1 -0.000000541 -0.000001706 0.000001721 34 1 -0.000000333 -0.000003485 0.000000629 35 1 0.000000827 0.000002350 -0.000002792 36 1 0.000001004 0.000001360 -0.000003700 37 1 0.000001266 0.000000753 -0.000004816 38 1 -0.000000419 0.000001495 0.000001844 39 1 0.000000106 0.000002648 0.000000047 40 1 0.000000329 -0.000003507 -0.000001958 41 1 0.000000289 0.000002659 -0.000000558 42 1 -0.000000956 -0.000004706 0.000002833 43 1 0.000000174 -0.000003485 -0.000001325 44 1 -0.000001565 0.000000325 0.000006201 45 1 0.000000130 -0.000001433 -0.000000739 46 1 0.000000143 0.000003199 0.000000040 47 1 -0.000000054 0.000000812 0.000000322 48 1 -0.000000028 0.000005478 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001974 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 0.000000031 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= -4.73D-11 DEPred=-2.99D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.78981434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 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0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.242689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591625 2.605005 2 9 0 -3.552941 -0.920441 1.743601 3 9 0 -6.929927 -0.948421 -1.487219 4 8 0 -0.781896 0.294397 -1.226499 5 7 0 -2.161043 1.985836 0.795416 6 7 0 1.557121 -1.052900 0.243445 7 7 0 -1.950183 2.721879 -0.316302 8 7 0 -3.767401 3.465819 0.787318 9 7 0 8.635603 0.817432 -1.739842 10 6 0 -1.499673 -0.194227 -0.122512 11 6 0 -0.867841 -1.558427 0.270555 12 6 0 -1.360713 0.809226 1.041888 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485099 -0.938201 15 6 0 0.485777 -1.379697 0.890915 16 6 0 -3.928623 -0.755490 0.453839 17 6 0 -3.409842 -0.237399 -1.795166 18 6 0 2.648440 -0.944556 1.073027 19 6 0 -5.262026 -0.945814 0.152889 20 6 0 -4.739062 -0.419197 -2.150573 21 6 0 -3.254278 2.433122 1.428316 22 6 0 2.387833 -1.199258 2.391998 23 6 0 -5.642919 -0.770316 -1.165491 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938416 3.596711 -0.272061 26 6 0 5.117096 -0.566052 1.250323 27 6 0 4.007918 -0.215437 -0.858602 28 6 0 6.324079 -0.208100 0.682056 29 6 0 5.210717 0.143324 -1.437219 30 6 0 6.377861 0.149769 -0.668838 31 6 0 7.623589 0.518344 -1.260295 32 1 0 -1.528125 -1.995593 1.020884 33 1 0 -0.314379 1.100776 1.115754 34 1 0 -1.681937 0.381186 1.986594 35 1 0 -0.089572 -2.061823 -1.669577 36 1 0 -1.750886 -2.614209 -1.399424 37 1 0 -0.400410 -3.461578 -0.634100 38 1 0 -1.004129 1.236107 -1.314572 39 1 0 -2.679876 0.031740 -2.543819 40 1 0 -5.973355 -1.216747 0.917406 41 1 0 -5.075840 -0.292646 -3.168442 42 1 0 -3.625288 1.984723 2.334747 43 1 0 3.061754 -1.176710 3.230778 44 1 0 -3.056491 4.353962 -1.028616 45 1 0 5.093246 -0.849822 2.293105 46 1 0 3.098776 -0.222749 -1.441248 47 1 0 7.227971 -0.206514 1.273739 48 1 0 5.254323 0.419986 -2.480715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945829 3.358999 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833564 7 N 5.861039 4.480906 6.296030 2.843593 1.349866 8 N 7.011091 4.494413 5.887326 4.798606 2.184216 9 N 9.332587 12.795123 15.667411 9.445971 11.151694 10 C 3.792999 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549702 2.879238 6.364107 2.397010 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824993 14 C 3.953188 4.167453 6.369392 2.794421 4.992098 15 C 1.745062 4.153220 7.799628 2.982117 4.282708 16 C 5.203666 1.353452 3.579491 3.718560 3.279616 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311616 5.638741 19 C 6.511297 2.334948 2.339200 4.848958 4.315496 20 C 7.345607 4.101551 2.349470 4.125807 4.594476 21 C 5.787861 3.381565 5.783215 4.211278 1.340071 22 C 1.711849 5.982554 10.096133 5.037033 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607271 11.057439 5.101442 6.625314 25 C 6.977965 4.984495 6.169846 4.057932 2.082963 26 C 4.699758 8.691286 12.360061 6.455472 7.725955 27 C 4.959936 8.027146 10.980386 4.830900 6.755550 28 C 6.070184 9.959409 13.450744 7.374956 8.764903 29 C 6.275319 9.383545 12.189735 5.998220 7.919745 30 C 6.752023 10.275506 13.378079 7.182898 8.855962 31 C 8.175697 11.662260 14.629003 8.408536 10.105370 32 H 2.792024 2.403779 6.047034 3.294183 4.037722 33 H 3.250933 3.868823 7.398659 2.520907 2.072708 34 H 3.180739 2.292146 6.432467 3.337899 2.055079 35 H 4.378748 4.994744 6.932776 2.495476 5.172111 36 H 4.823058 3.999357 5.441050 3.070640 5.113313 37 H 3.908733 4.695667 7.048288 3.821493 5.900649 38 H 5.136585 4.527644 6.317994 0.971577 2.520436 39 H 6.388163 4.477818 4.487767 2.325220 3.903610 40 H 6.927742 2.574646 2.601778 5.816453 4.980476 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646007 2.965579 5.842208 4.860509 2.124512 43 H 2.444682 6.784656 11.051936 6.066722 6.573454 44 H 7.932863 5.979211 6.582484 4.657575 3.120407 45 H 4.431690 8.663919 12.603860 6.943641 7.931503 46 H 4.881838 7.407791 10.055029 3.920864 6.127497 47 H 6.771005 10.814736 14.443663 8.405954 9.653434 48 H 7.094599 9.859487 12.301038 6.166423 8.256669 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585280 10.849528 12.931937 0.000000 10 C 3.196128 2.957058 4.400719 10.313245 0.000000 11 C 2.477244 4.453862 5.823877 10.000092 1.553948 12 C 3.552292 2.418759 3.593667 10.376146 1.543390 13 C 4.629815 3.287476 4.147082 11.734617 1.526369 14 C 2.979509 5.374465 6.881614 10.003663 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074241 4.237529 12.850918 2.558710 17 C 5.430626 3.615933 4.528896 12.091669 2.539366 18 C 1.375108 6.043204 7.790768 6.845652 4.381683 19 C 6.820589 4.963911 4.700948 14.136320 3.846560 20 C 6.765709 4.583530 4.966757 13.437991 3.828483 21 C 6.058534 2.197211 1.319333 12.410357 3.519470 22 C 2.308199 6.444268 7.888273 7.757175 4.737673 23 C 7.342039 5.152945 5.027512 14.378004 4.311168 24 C 2.445796 6.799586 8.708869 5.379374 5.489847 25 C 6.488026 1.320565 1.351530 11.993193 4.057531 26 C 3.731520 7.950550 9.767530 4.820271 6.767906 27 C 2.814650 6.664899 8.758784 4.822745 5.556603 28 C 4.861065 8.834304 10.739960 3.501492 7.865025 29 C 4.195753 7.693107 9.828232 3.503690 6.846293 30 C 5.051554 8.723322 10.772322 2.586546 7.903945 31 C 6.444538 9.869336 11.942989 1.159134 9.221508 32 H 3.318408 4.921457 5.907279 10.901196 2.133795 33 H 2.983581 2.711939 4.198174 9.398771 2.148315 34 H 3.947996 3.294560 3.911826 10.978536 2.193775 35 H 2.718304 5.308204 7.079378 9.188238 2.805300 36 H 4.009940 5.448551 6.768672 10.944003 2.747713 37 H 3.225483 6.382627 7.832362 10.058932 3.485065 38 H 3.771866 2.024619 4.126165 9.658187 1.926766 39 H 5.186273 3.568071 4.906331 11.371180 2.703085 40 H 7.562350 5.763742 5.177797 14.987345 4.705402 41 H 7.497675 5.195363 5.611249 13.830287 4.698547 42 H 6.360666 3.221403 2.146713 12.972829 3.912056 43 H 3.347149 7.273258 8.611674 7.729906 5.745993 44 H 7.220645 2.096426 2.142850 12.235928 4.891905 45 H 4.092252 8.317208 9.970117 5.620737 7.052063 46 H 2.429823 5.952170 8.106568 5.641594 4.783891 47 H 5.825496 9.764334 11.602622 3.480167 8.838633 48 H 4.822835 7.866912 10.067207 3.484237 7.180170 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479688 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376074 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869313 5.811211 20 C 4.705959 4.807709 2.431211 4.633200 6.121450 21 C 4.792489 2.524273 3.430218 5.995455 5.367904 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915216 5.508042 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151605 26 C 6.145260 6.625469 8.271000 6.570155 4.715962 27 C 5.181857 5.786535 6.988432 5.293010 4.101437 28 C 7.329150 7.760184 9.367133 7.627588 5.958358 29 C 6.539214 7.055004 8.251926 6.554682 5.483143 30 C 7.503372 7.952797 9.363885 7.625714 6.284007 31 C 8.874732 9.279134 10.659606 8.923509 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714708 1.085759 2.893529 4.194756 3.000034 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039497 3.415598 5.665202 6.461242 41 H 5.579978 5.722165 3.413909 5.319237 6.970770 42 H 4.941489 2.860346 3.750654 6.231083 5.504982 43 H 4.934606 5.319153 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785242 7.210738 7.007646 45 H 6.334619 6.780234 8.538500 6.894175 4.845170 46 H 4.521986 5.207492 6.144308 4.512517 3.688533 47 H 8.268991 8.651645 10.348439 8.608250 6.854202 48 H 6.997464 7.504594 8.500734 6.866502 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401704 4.188881 6.810067 4.132187 4.811315 22 C 6.622010 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522068 4.152408 7.324297 5.119988 4.785253 26 C 9.082693 9.060446 2.503789 10.443885 10.427439 27 C 8.062434 7.476683 2.472041 9.353524 8.844227 28 C 10.269841 10.044238 3.769026 11.621621 11.421972 29 C 9.376114 8.636383 3.748345 10.648615 9.991166 30 C 10.406897 9.859900 4.259134 11.720175 11.229658 31 C 11.747958 11.072210 5.686526 13.045302 12.430073 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116627 4.454892 3.600487 5.440115 5.705876 34 H 2.947706 4.203571 4.619996 4.235616 5.206032 35 H 4.577523 3.790579 4.033221 5.596529 4.954527 36 H 3.410566 2.925401 5.315527 4.185847 3.783054 37 H 4.577642 4.560710 4.306410 5.530255 5.511776 38 H 3.955553 2.861755 4.878235 5.004388 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079580 42 H 3.337453 4.694723 7.037917 4.003431 5.209358 43 H 7.533537 8.247664 2.209210 8.877613 9.507128 44 H 5.391177 4.668303 8.064579 5.860714 5.183906 45 H 9.207928 9.454709 2.733979 10.574564 10.798425 46 H 7.297911 6.518250 2.654315 8.542078 7.872321 47 H 11.200143 11.071684 4.642962 12.561961 12.449137 48 H 9.711841 8.716071 4.613208 10.926796 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763975 8.793901 0.000000 24 C 7.855557 2.533940 9.729632 0.000000 25 C 2.084465 7.646401 5.213778 8.082006 0.000000 26 C 8.894190 3.025433 11.029768 1.398347 9.194429 27 C 8.061287 3.762842 9.671645 1.398261 7.945317 28 C 9.963829 4.404581 12.121822 2.416876 10.058864 29 C 9.225541 4.943087 10.895411 2.416971 8.927029 30 C 10.118787 5.206622 12.066166 2.792830 9.941421 31 C 11.367629 6.610790 13.329286 4.220241 11.045764 32 H 4.770652 4.224788 4.817994 5.677295 5.910541 33 H 3.242815 3.771061 6.090846 4.616626 3.878311 34 H 2.644687 4.384653 5.191433 5.897529 4.125514 35 H 6.310059 4.835075 5.723788 4.810863 6.487524 36 H 5.977612 5.788434 4.313071 6.336928 6.423138 37 H 6.866266 4.695707 5.916854 5.335831 7.509460 38 H 3.744256 5.583464 5.056316 5.568230 3.225019 39 H 4.677011 7.180482 3.364923 7.309979 4.235180 40 H 4.579951 8.490241 2.155678 9.945885 5.813353 41 H 5.646068 9.351302 2.135780 9.736808 5.299500 42 H 1.077184 6.804310 4.890065 8.198322 3.140979 43 H 7.494799 1.076210 9.760310 2.939979 8.429559 44 H 3.124942 8.495852 5.741653 8.693344 1.076915 45 H 9.011478 2.729679 11.279781 2.155525 9.532016 46 H 7.459849 4.019053 8.763167 2.137852 7.238989 47 H 10.810602 5.065864 13.112113 3.397103 10.964006 48 H 9.577554 5.880650 11.040675 3.397268 9.060392 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683075 4.930796 6.780146 6.161256 6.991084 34 H 6.904071 6.389487 8.132981 7.699854 8.489123 35 H 6.154066 4.566863 7.078234 5.745409 6.907988 36 H 7.641026 6.261822 8.679112 7.487946 8.616836 37 H 6.509837 5.479159 7.585258 6.717519 7.680364 38 H 6.877198 5.237891 7.731423 6.311381 7.489384 39 H 8.691699 6.901277 9.567393 7.968593 9.250517 40 H 11.114510 10.187376 12.340975 11.509888 12.527413 41 H 11.112883 9.373152 12.032940 10.440328 11.731624 42 H 9.171243 8.561776 10.321326 9.782304 10.604319 43 H 2.918824 4.306077 4.251700 5.305726 5.288016 44 H 9.808548 8.415116 10.570426 9.286719 10.334973 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306393 3.327114 0.000000 34 H 9.856668 2.570085 1.773806 0.000000 35 H 8.143563 3.051623 4.220266 4.676699 0.000000 36 H 9.884990 2.508026 4.710710 4.521312 1.771463 37 H 8.978667 2.481899 4.887173 4.824643 1.768657 38 H 8.657693 4.021543 2.529932 3.476781 3.440753 39 H 10.394499 4.259544 4.486746 4.652164 3.443396 40 H 13.879114 4.514131 6.118355 4.702427 6.482711 41 H 12.867565 5.747761 6.554958 6.208625 5.499041 42 H 11.900077 4.686923 3.637228 2.543453 6.701525 43 H 6.622181 5.159573 4.588958 5.145642 5.893026 44 H 11.350319 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839145 5.867998 6.892927 6.635767 46 H 4.588670 5.532927 4.465379 5.913548 3.687802 47 H 2.665194 8.940579 7.656436 8.957679 8.102574 48 H 2.666931 8.006111 6.663971 8.250458 5.947649 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028813 4.587620 2.402015 0.000000 40 H 5.014962 6.205171 5.974230 4.938198 0.000000 41 H 4.424296 6.190691 4.727869 2.497203 4.284116 42 H 6.213500 6.991143 4.555044 5.339321 4.215647 43 H 6.831301 5.669610 6.558452 8.232413 9.326654 44 H 7.099120 8.263962 3.743659 4.595572 6.582393 45 H 7.974333 6.750560 7.385419 9.197522 11.157816 46 H 5.407407 4.835887 4.356390 5.888399 9.426284 47 H 9.672780 8.510433 8.749170 10.620543 13.244717 48 H 7.710284 7.102994 6.418268 7.943943 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129893 0.000000 43 H 10.389995 7.450776 0.000000 44 H 5.499782 4.153195 9.282439 0.000000 45 H 11.556351 9.167836 2.261205 10.224060 0.000000 46 H 8.355383 8.021478 4.768567 7.681397 4.279781 47 H 13.081443 11.122971 4.704109 11.483419 2.451530 48 H 10.377528 10.221769 6.322811 9.308834 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694046477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295717068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000372 -0.000003420 -0.000002052 2 9 0.000000200 -0.000003807 -0.000001326 3 9 0.000000413 -0.000000417 -0.000001654 4 8 -0.000000032 0.000001362 0.000000561 5 7 -0.000000734 -0.000001881 0.000002817 6 7 0.000000277 0.000000226 -0.000001251 7 7 -0.000001071 -0.000000102 0.000004021 8 7 -0.000001285 -0.000002306 0.000004969 9 7 -0.000000186 0.000005654 0.000001902 10 6 0.000000091 -0.000000370 -0.000000287 11 6 0.000000535 -0.000000675 -0.000002135 12 6 -0.000000333 -0.000002037 0.000001251 13 6 0.000000152 -0.000000420 -0.000000627 14 6 0.000000938 0.000001064 -0.000003444 15 6 0.000000390 -0.000001098 -0.000001831 16 6 0.000000207 -0.000002110 -0.000001249 17 6 0.000000105 0.000001315 -0.000000452 18 6 0.000000302 -0.000000520 -0.000000996 19 6 0.000000221 -0.000002156 -0.000001573 20 6 0.000000276 0.000001333 -0.000000722 21 6 -0.000001150 -0.000003313 0.000003347 22 6 0.000000236 -0.000002596 -0.000001417 23 6 0.000000347 -0.000000389 -0.000001328 24 6 0.000000132 0.000000740 -0.000000401 25 6 -0.000001360 -0.000000907 0.000004968 26 6 0.000000056 0.000000091 -0.000000328 27 6 0.000000098 0.000002675 0.000000136 28 6 -0.000000020 0.000001352 0.000000274 29 6 0.000000020 0.000003950 0.000000686 30 6 0.000000009 0.000003303 0.000000795 31 6 -0.000000248 0.000004570 0.000001388 32 1 0.000000616 -0.000001998 -0.000002798 33 1 -0.000000515 -0.000001714 0.000001725 34 1 -0.000000325 -0.000003459 0.000000603 35 1 0.000000825 0.000002350 -0.000002801 36 1 0.000001009 0.000001359 -0.000003702 37 1 0.000001266 0.000000757 -0.000004819 38 1 -0.000000413 0.000001510 0.000001879 39 1 0.000000102 0.000002645 0.000000044 40 1 0.000000351 -0.000003505 -0.000001967 41 1 0.000000278 0.000002667 -0.000000586 42 1 -0.000000925 -0.000004678 0.000002768 43 1 0.000000173 -0.000003504 -0.000001321 44 1 -0.000001580 0.000000364 0.000006187 45 1 0.000000125 -0.000001387 -0.000000722 46 1 0.000000142 0.000003186 0.000000029 47 1 -0.000000055 0.000000841 0.000000343 48 1 -0.000000033 0.000005457 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000034 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= 4.46D-11 DEPred=-1.24D-11 R=-3.59D+00 Trust test=-3.59D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.98671892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.026492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591613 2.605002 2 9 0 -3.552944 -0.920463 1.743593 3 9 0 -6.929924 -0.948423 -1.487234 4 8 0 -0.781896 0.294411 -1.226490 5 7 0 -2.161054 1.985834 0.795433 6 7 0 1.557124 -1.052896 0.243441 7 7 0 -1.950192 2.721886 -0.316279 8 7 0 -3.767414 3.465816 0.787341 9 7 0 8.635615 0.817397 -1.739851 10 6 0 -1.499675 -0.194222 -0.122508 11 6 0 -0.867839 -1.558422 0.270551 12 6 0 -1.360722 0.809224 1.041899 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773109 -2.485087 -0.938211 15 6 0 0.485779 -1.379690 0.890911 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409841 -0.237385 -1.795167 18 6 0 2.648442 -0.944550 1.073024 19 6 0 -5.262025 -0.945827 0.152878 20 6 0 -4.739059 -0.419184 -2.150578 21 6 0 -3.254292 2.433113 1.428332 22 6 0 2.387833 -1.199247 2.391995 23 6 0 -5.642917 -0.770317 -1.165502 24 6 0 3.942550 -0.573192 0.491531 25 6 0 -2.938426 3.596716 -0.272035 26 6 0 5.117090 -0.566003 1.250332 27 6 0 4.007932 -0.215492 -0.858620 28 6 0 6.324076 -0.208059 0.682064 29 6 0 5.210733 0.143261 -1.437239 30 6 0 6.377868 0.149752 -0.668845 31 6 0 7.623598 0.518318 -1.260304 32 1 0 -1.528121 -1.995594 1.020877 33 1 0 -0.314389 1.100776 1.115772 34 1 0 -1.681949 0.381177 1.986600 35 1 0 -0.089569 -2.061805 -1.669585 36 1 0 -1.750882 -2.614197 -1.399433 37 1 0 -0.400403 -3.461566 -0.634115 38 1 0 -1.004130 1.236121 -1.314557 39 1 0 -2.679874 0.031765 -2.543815 40 1 0 -5.973355 -1.216771 0.917391 41 1 0 -5.075836 -0.292624 -3.168446 42 1 0 -3.625305 1.984706 2.334758 43 1 0 3.061754 -1.176701 3.230775 44 1 0 -3.056500 4.353973 -1.028583 45 1 0 5.093233 -0.849724 2.293127 46 1 0 3.098797 -0.222839 -1.441276 47 1 0 7.227960 -0.206436 1.273757 48 1 0 5.254347 0.419878 -2.480746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532006 4.239813 6.277808 0.000000 5 N 4.945818 3.359007 6.046697 2.975090 0.000000 6 N 2.557870 5.327362 8.662340 3.073589 4.833573 7 N 5.861026 4.480914 6.296034 2.843595 1.349866 8 N 7.011081 4.494425 5.887331 4.798608 2.184217 9 N 9.332587 12.795135 15.667416 9.445982 11.151725 10 C 3.792994 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549692 2.879241 6.364106 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824994 14 C 3.953192 4.167445 6.369390 2.794422 4.992099 15 C 1.745063 4.153220 7.799629 2.982114 4.282709 16 C 5.203665 1.353452 3.579491 3.718561 3.279621 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914637 4.311613 5.638746 19 C 6.511298 2.334948 2.339200 4.848959 4.315499 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787852 3.381575 5.783215 4.211279 1.340071 22 C 1.711849 5.982556 10.096134 5.037026 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607278 11.057441 5.101443 6.625327 25 C 6.977953 4.984505 6.169850 4.057933 2.082963 26 C 4.699758 8.691285 12.360059 6.455463 7.725943 27 C 4.959937 8.027162 10.980393 4.830919 6.755599 28 C 6.070184 9.959411 13.450744 7.374950 8.764899 29 C 6.275320 9.383562 12.189743 5.998239 7.919795 30 C 6.752023 10.275517 13.378082 7.182905 8.855987 31 C 8.175698 11.662271 14.629007 8.408544 10.105399 32 H 2.792024 2.403774 6.047037 3.294182 4.037722 33 H 3.250917 3.868824 7.398659 2.520908 2.072708 34 H 3.180733 2.292147 6.432465 3.337899 2.055079 35 H 4.378751 4.994738 6.932772 2.495477 5.172112 36 H 4.823061 3.999347 5.441046 3.070642 5.113313 37 H 3.908741 4.695659 7.048286 3.821493 5.900650 38 H 5.136573 4.527647 6.317997 0.971577 2.520436 39 H 6.388161 4.477819 4.487767 2.325221 3.903606 40 H 6.927743 2.574646 2.601779 5.816454 4.980481 41 H 8.293885 5.180879 2.587313 4.749076 5.422145 42 H 5.646001 2.965589 5.842206 4.860510 2.124513 43 H 2.444681 6.784658 11.051938 6.066715 6.573450 44 H 7.932851 5.979221 6.582491 4.657578 3.120407 45 H 4.431690 8.663911 12.603855 6.943622 7.931467 46 H 4.881840 7.407815 10.055040 3.920901 6.127572 47 H 6.771004 10.814733 14.443659 8.405943 9.653416 48 H 7.094601 9.859509 12.301048 6.166453 8.256740 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004662 2.252489 0.000000 9 N 7.585280 10.849559 12.931974 0.000000 10 C 3.196132 2.957059 4.400721 10.313257 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552302 2.418760 3.593668 10.376172 1.543390 13 C 4.629817 3.287480 4.147086 11.734626 1.526369 14 C 2.979506 5.374467 6.881616 10.003655 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497831 4.074247 4.237538 12.850928 2.558710 17 C 5.430628 3.615933 4.528896 12.091676 2.539367 18 C 1.375108 6.043206 7.790773 6.845653 4.381685 19 C 6.820591 4.963917 4.700957 14.136328 3.846561 20 C 6.765710 4.583531 4.966757 13.437996 3.828483 21 C 6.058544 2.197211 1.319333 12.410391 3.519471 22 C 2.308199 6.444261 7.888270 7.757176 4.737671 23 C 7.342040 5.152949 5.027517 14.378010 4.311168 24 C 2.445797 6.799595 8.708882 5.379374 5.489852 25 C 6.488034 1.320565 1.351530 11.993228 4.057533 26 C 3.731522 7.950532 9.767515 4.820270 6.767901 27 C 2.814648 6.664950 8.758837 4.822746 5.556622 28 C 4.861067 8.834295 10.739954 3.501491 7.865024 29 C 4.195752 7.693160 9.828289 3.503691 6.846312 30 C 5.051555 8.723346 10.772349 2.586546 7.903954 31 C 6.444538 9.869364 11.943022 1.159134 9.221519 32 H 3.318407 4.921458 5.907281 10.901196 2.133795 33 H 2.983593 2.711940 4.198174 9.398801 2.148316 34 H 3.948008 3.294560 3.911826 10.978563 2.193774 35 H 2.718301 5.308206 7.079380 9.188231 2.805300 36 H 4.009938 5.448553 6.768673 10.943996 2.747712 37 H 3.225478 6.382629 7.832364 10.058916 3.485065 38 H 3.771867 2.024621 4.126167 9.658203 1.926766 39 H 5.186274 3.568068 4.906328 11.371186 2.703085 40 H 7.562352 5.763749 5.177809 14.987353 4.705402 41 H 7.497676 5.195362 5.611247 13.830290 4.698548 42 H 6.360676 3.221403 2.146713 12.972864 3.912057 43 H 3.347149 7.273250 8.611670 7.729908 5.745990 44 H 7.220651 2.096426 2.142850 12.235964 4.891907 45 H 4.092256 8.317165 9.970072 5.620736 7.052050 46 H 2.429819 5.952253 8.106650 5.641595 4.783922 47 H 5.825498 9.764310 11.602598 3.480166 8.838626 48 H 4.822833 7.866991 10.067289 3.484238 7.180196 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858306 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376081 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430219 5.995455 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508054 6.981463 5.285541 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151605 26 C 6.145262 6.625461 8.270997 6.570164 4.715964 27 C 5.181856 5.786575 6.988446 5.292991 4.101436 28 C 7.329151 7.760184 9.367132 7.627593 5.958359 29 C 6.539213 7.055044 8.251940 6.554663 5.483143 30 C 7.503372 7.952819 9.363892 7.625707 6.284008 31 C 8.874732 9.279158 10.659614 8.923502 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616017 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687514 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542353 4.879643 40 H 5.157656 5.039498 3.415598 5.665195 6.461242 41 H 5.579980 5.722163 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750655 6.231083 5.504986 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007645 45 H 6.334623 6.780207 8.538490 6.894195 4.845173 46 H 4.521983 5.207554 6.144331 4.512482 3.688531 47 H 8.268993 8.651634 10.348434 8.608261 6.854203 48 H 6.997462 7.504649 8.500754 6.866474 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188878 6.810075 4.132192 4.811312 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707101 1.466545 9.218337 9.076056 25 C 4.522076 4.152408 7.324300 5.119996 4.785253 26 C 9.082691 9.060442 2.503789 10.443884 10.427436 27 C 8.062448 7.476694 2.472041 9.353535 8.844235 28 C 10.269841 10.044235 3.769026 11.621621 11.421970 29 C 9.376128 8.636394 3.748345 10.648627 9.991174 30 C 10.406905 9.859905 4.259135 11.720181 11.229661 31 C 11.747967 11.072215 5.686526 13.045310 12.430076 32 H 2.760758 3.816054 4.307098 3.974603 4.780514 33 H 4.116628 4.454892 3.600493 5.440115 5.705876 34 H 2.947705 4.203569 4.620006 4.235614 5.206029 35 H 4.577518 3.790578 4.033220 5.596524 4.954525 36 H 3.410558 2.925403 5.315526 4.185840 3.783055 37 H 4.577637 4.560713 4.306408 5.530251 5.511777 38 H 3.955556 2.861756 4.878232 5.004391 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694719 7.037927 4.003434 5.209354 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391185 4.668304 8.064580 5.860723 5.183908 45 H 9.207920 9.454701 2.733980 10.574558 10.798419 46 H 7.297932 6.518268 2.654316 8.542095 7.872334 47 H 11.200139 11.071678 4.642962 12.561959 12.449132 48 H 9.711860 8.716087 4.613208 10.926812 10.034003 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855571 2.533940 9.729634 0.000000 25 C 2.084465 7.646395 5.213783 8.082017 0.000000 26 C 8.894179 3.025431 11.029766 1.398348 9.194410 27 C 8.061337 3.762844 9.671654 1.398261 7.945370 28 C 9.963827 4.404580 12.121821 2.416876 10.058855 29 C 9.225594 4.943089 10.895420 2.416971 8.927085 30 C 10.118815 5.206623 12.066170 2.792830 9.941447 31 C 11.367661 6.610791 13.329291 4.220242 11.045795 32 H 4.770653 4.224788 4.817997 5.677295 5.910543 33 H 3.242815 3.771055 6.090846 4.616641 3.878311 34 H 2.644687 4.384657 5.191430 5.897545 4.125513 35 H 6.310059 4.835076 5.723784 4.810860 6.487526 36 H 5.977611 5.788435 4.313067 6.336925 6.423140 37 H 6.866266 4.695710 5.916852 5.335825 7.509461 38 H 3.744257 5.583455 5.056318 5.568232 3.225021 39 H 4.677006 7.180479 3.364922 7.309980 4.235176 40 H 4.579958 8.490243 2.155678 9.945889 5.813362 41 H 5.646063 9.351301 2.135780 9.736808 5.299498 42 H 1.077184 6.804312 4.890064 8.198338 3.140979 43 H 7.494798 1.076210 9.760311 2.939980 8.429552 44 H 3.124942 8.495844 5.741659 8.693353 1.076915 45 H 9.011441 2.729675 11.279775 2.155525 9.531969 46 H 7.459925 4.019056 8.763181 2.137852 7.239074 47 H 10.810584 5.065862 13.112109 3.397103 10.963979 48 H 9.577628 5.880653 11.040688 3.397269 9.060477 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683065 4.930846 6.780145 6.161305 6.991110 34 H 6.904069 6.389526 8.132985 7.699893 8.489146 35 H 6.154075 4.566843 7.078239 5.745390 6.907982 36 H 7.641034 6.261805 8.679117 7.487930 8.616830 37 H 6.509851 5.479126 7.585265 6.717487 7.680351 38 H 6.877183 5.237922 7.731414 6.311412 7.489395 39 H 8.691694 6.901288 9.567389 7.968603 9.250521 40 H 11.114509 10.187387 12.340976 11.509900 12.527420 41 H 11.112879 9.373158 12.032937 10.440334 11.731626 42 H 9.171236 8.561824 10.321327 9.782354 10.604346 43 H 2.918821 4.306081 4.251699 5.305730 5.288018 44 H 9.808526 8.415170 10.570414 9.286777 10.334998 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306422 3.327110 0.000000 34 H 9.856694 2.570082 1.773805 0.000000 35 H 8.143556 3.051623 4.220270 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521310 1.771463 37 H 8.978652 2.481899 4.887174 4.824643 1.768657 38 H 8.657707 4.021543 2.529933 3.476781 3.440754 39 H 10.394503 4.259548 4.486746 4.652162 3.443399 40 H 13.879122 4.514131 6.118355 4.702426 6.482704 41 H 12.867567 5.747766 6.554957 6.208621 5.499040 42 H 11.900109 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159572 4.588952 5.145645 5.893027 44 H 11.350350 6.844942 4.764527 5.173377 7.097588 45 H 4.571778 6.839150 5.867963 6.892907 6.635787 46 H 4.588670 5.532923 4.465455 5.913603 3.687764 47 H 2.665194 8.940581 7.656422 8.957673 8.102585 48 H 2.666931 8.006107 6.664037 8.250508 5.947620 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402014 0.000000 40 H 5.014952 6.205164 5.974233 4.938198 0.000000 41 H 4.424299 6.190695 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339316 4.215652 43 H 6.831302 5.669613 6.558442 8.232410 9.326657 44 H 7.099124 8.263964 3.743661 4.595569 6.582404 45 H 7.974351 6.750593 7.385389 9.197512 11.157811 46 H 5.407378 4.835831 4.356448 5.888417 9.426301 47 H 9.672790 8.510451 8.749151 10.620536 13.244715 48 H 7.710259 7.102947 6.418317 7.943959 11.844292 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.389995 7.450778 0.000000 44 H 5.499781 4.153195 9.282430 0.000000 45 H 11.556345 9.167804 2.261196 10.224009 0.000000 46 H 8.355394 8.021548 4.768573 7.681484 4.279781 47 H 13.081437 11.122958 4.704106 11.483388 2.451529 48 H 10.377537 10.221839 6.322816 9.308923 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687369029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289039716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3142 619. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000359 -0.000003494 -0.000002112 2 9 0.000000146 -0.000003777 -0.000001493 3 9 0.000000346 -0.000000423 -0.000001671 4 8 -0.000000140 0.000001624 0.000000497 5 7 -0.000000709 -0.000001954 0.000002617 6 7 0.000000444 0.000000216 -0.000001243 7 7 -0.000001135 -0.000000468 0.000004054 8 7 -0.000001540 -0.000002492 0.000004643 9 7 -0.000000156 0.000005684 0.000001831 10 6 -0.000000025 -0.000000366 -0.000000152 11 6 0.000000512 -0.000000724 -0.000002116 12 6 -0.000000513 -0.000001865 0.000001236 13 6 0.000000076 -0.000000393 -0.000000617 14 6 0.000000918 0.000001020 -0.000003448 15 6 0.000000343 -0.000001113 -0.000001680 16 6 0.000000295 -0.000002067 -0.000001119 17 6 0.000000249 0.000001310 -0.000000318 18 6 0.000000245 -0.000000593 -0.000000958 19 6 0.000000370 -0.000002145 -0.000001462 20 6 0.000000261 0.000001339 -0.000000805 21 6 -0.000000797 -0.000003299 0.000003554 22 6 0.000000277 -0.000002490 -0.000001496 23 6 0.000000309 -0.000000404 -0.000001353 24 6 0.000000051 0.000000716 -0.000000416 25 6 -0.000001199 -0.000000578 0.000005185 26 6 0.000000177 0.000000094 -0.000000351 27 6 0.000000145 0.000002735 0.000000069 28 6 0.000000033 0.000001368 0.000000091 29 6 0.000000121 0.000003986 0.000000816 30 6 0.000000025 0.000003310 0.000000764 31 6 -0.000000458 0.000004487 0.000001603 32 1 0.000000635 -0.000002040 -0.000002806 33 1 -0.000000554 -0.000001716 0.000001691 34 1 -0.000000294 -0.000003463 0.000000565 35 1 0.000000838 0.000002363 -0.000002806 36 1 0.000001017 0.000001359 -0.000003690 37 1 0.000001273 0.000000759 -0.000004819 38 1 -0.000000374 0.000001464 0.000001831 39 1 0.000000120 0.000002649 0.000000011 40 1 0.000000334 -0.000003501 -0.000001973 41 1 0.000000264 0.000002664 -0.000000613 42 1 -0.000000961 -0.000004680 0.000002805 43 1 0.000000173 -0.000003488 -0.000001328 44 1 -0.000001582 0.000000344 0.000006176 45 1 0.000000110 -0.000001452 -0.000000705 46 1 0.000000132 0.000003214 0.000000051 47 1 -0.000000104 0.000000800 0.000000314 48 1 -0.000000055 0.000005479 0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001976 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 0.000000058 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= 2.05D-11 DEPred=-1.03D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.15118020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00001 -0.00001 3.13087 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.769049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591637 2.605006 2 9 0 -3.552938 -0.920427 1.743607 3 9 0 -6.929931 -0.948418 -1.487207 4 8 0 -0.781896 0.294384 -1.226506 5 7 0 -2.161033 1.985838 0.795403 6 7 0 1.557119 -1.052903 0.243448 7 7 0 -1.950174 2.721873 -0.316320 8 7 0 -3.767386 3.465826 0.787301 9 7 0 8.635592 0.817462 -1.739834 10 6 0 -1.499672 -0.194232 -0.122514 11 6 0 -0.867843 -1.558432 0.270558 12 6 0 -1.360705 0.809226 1.041880 13 6 0 -2.968094 -0.399485 -0.485016 14 6 0 -0.773117 -2.485109 -0.938196 15 6 0 0.485775 -1.379703 0.890917 16 6 0 -3.928623 -0.755484 0.453845 17 6 0 -3.409844 -0.237409 -1.795165 18 6 0 2.648438 -0.944563 1.073030 19 6 0 -5.262026 -0.945805 0.152898 20 6 0 -4.739065 -0.419205 -2.150568 21 6 0 -3.254264 2.433130 1.428304 22 6 0 2.387832 -1.199269 2.392000 23 6 0 -5.642921 -0.770315 -1.165483 24 6 0 3.942543 -0.573194 0.491538 25 6 0 -2.938403 3.596709 -0.272081 26 6 0 5.117098 -0.566084 1.250317 27 6 0 4.007907 -0.215401 -0.858590 28 6 0 6.324080 -0.208124 0.682052 29 6 0 5.210704 0.143369 -1.437205 30 6 0 6.377854 0.149784 -0.668833 31 6 0 7.623579 0.518367 -1.260288 32 1 0 -1.528129 -1.995594 1.020887 33 1 0 -0.314371 1.100773 1.115742 34 1 0 -1.681928 0.381193 1.986589 35 1 0 -0.089574 -2.061837 -1.669572 36 1 0 -1.750890 -2.614218 -1.399418 37 1 0 -0.400416 -3.461587 -0.634090 38 1 0 -1.004127 1.236094 -1.314583 39 1 0 -2.679878 0.031722 -2.543821 40 1 0 -5.973355 -1.216731 0.917418 41 1 0 -5.075844 -0.292661 -3.168438 42 1 0 -3.625274 1.984738 2.334738 43 1 0 3.061753 -1.176721 3.230779 44 1 0 -3.056478 4.353955 -1.028640 45 1 0 5.093254 -0.849886 2.293091 46 1 0 3.098761 -0.222690 -1.441229 47 1 0 7.227976 -0.206563 1.273727 48 1 0 5.254305 0.420060 -2.480693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532022 4.239812 6.277807 0.000000 5 N 4.945837 3.358997 6.046698 2.975088 0.000000 6 N 2.557870 5.327355 8.662338 3.073587 4.833555 7 N 5.861048 4.480904 6.296030 2.843591 1.349866 8 N 7.011099 4.494410 5.887328 4.798605 2.184217 9 N 9.332586 12.795112 15.667407 9.445962 11.151665 10 C 3.793004 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128364 6.341196 2.383593 3.809153 12 C 3.549710 2.879237 6.364108 2.397009 1.444191 13 C 4.968305 2.362241 4.123332 2.410544 2.824993 14 C 3.953185 4.167457 6.369395 2.794420 4.992098 15 C 1.745062 4.153218 7.799627 2.982120 4.282707 16 C 5.203666 1.353452 3.579491 3.718560 3.279616 17 C 6.194921 3.606923 3.604356 2.740855 3.635024 18 C 2.534962 6.237573 9.914634 4.311617 5.638735 19 C 6.511296 2.334947 2.339200 4.848958 4.315496 20 C 7.345608 4.101551 2.349470 4.125807 4.594478 21 C 5.787868 3.381563 5.783218 4.211277 1.340071 22 C 1.711849 5.982552 10.096132 5.037039 5.778079 23 C 7.454658 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607265 11.057437 5.101440 6.625301 25 C 6.977974 4.984492 6.169846 4.057930 2.082963 26 C 4.699758 8.691284 12.360062 6.455477 7.725959 27 C 4.959935 8.027133 10.980381 4.830885 6.755513 28 C 6.070184 9.959406 13.450744 7.374958 8.764899 29 C 6.275318 9.383531 12.189730 5.998205 7.919706 30 C 6.752022 10.275497 13.378076 7.182891 8.855939 31 C 8.175696 11.662249 14.628999 8.408527 10.105344 32 H 2.792023 2.403781 6.047031 3.294183 4.037723 33 H 3.250944 3.868822 7.398660 2.520906 2.072708 34 H 3.180744 2.292146 6.432469 3.337899 2.055079 35 H 4.378745 4.994748 6.932780 2.495475 5.172110 36 H 4.823056 3.999364 5.441053 3.070638 5.113313 37 H 3.908727 4.695672 7.048290 3.821493 5.900649 38 H 5.136594 4.527643 6.317994 0.971577 2.520434 39 H 6.388165 4.477818 4.487767 2.325220 3.903612 40 H 6.927740 2.574646 2.601779 5.816453 4.980475 41 H 8.293886 5.180879 2.587313 4.749075 5.422151 42 H 5.646013 2.965578 5.842211 4.860509 2.124513 43 H 2.444682 6.784653 11.051935 6.066727 6.573456 44 H 7.932873 5.979208 6.582483 4.657573 3.120407 45 H 4.431691 8.663923 12.603862 6.943652 7.931524 46 H 4.881836 7.407774 10.055021 3.920838 6.127442 47 H 6.771006 10.814735 14.443664 8.405960 9.653439 48 H 7.094598 9.859470 12.301030 6.166401 8.256615 6 7 8 9 10 6 N 0.000000 7 N 5.182989 0.000000 8 N 7.004644 2.252489 0.000000 9 N 7.585278 10.849498 12.931903 0.000000 10 C 3.196124 2.957056 4.400718 10.313235 0.000000 11 C 2.477243 4.453861 5.823877 10.000091 1.553948 12 C 3.552283 2.418759 3.593667 10.376124 1.543390 13 C 4.629813 3.287475 4.147082 11.734609 1.526369 14 C 2.979512 5.374463 6.881614 10.003669 2.537978 15 C 1.293751 4.920792 6.448199 8.841261 2.524754 16 C 5.497826 4.074239 4.237528 12.850909 2.558710 17 C 5.430625 3.615933 4.528898 12.091663 2.539366 18 C 1.375108 6.043200 7.790761 6.845651 4.381681 19 C 6.820587 4.963909 4.700947 14.136312 3.846560 20 C 6.765709 4.583531 4.966760 13.437986 3.828483 21 C 6.058525 2.197211 1.319333 12.410325 3.519470 22 C 2.308199 6.444272 7.888275 7.757174 4.737675 23 C 7.342038 5.152945 5.027513 14.377998 4.311168 24 C 2.445796 6.799574 8.708856 5.379373 5.489843 25 C 6.488018 1.320565 1.351530 11.993159 4.057530 26 C 3.731518 7.950556 9.767535 4.820270 6.767908 27 C 2.814651 6.664860 8.758742 4.822745 5.556588 28 C 4.861064 8.834303 10.739957 3.501492 7.865024 29 C 4.195754 7.693064 9.828187 3.503689 6.846279 30 C 5.051554 8.723299 10.772296 2.586546 7.903937 31 C 6.444537 9.869309 11.942957 1.159134 9.221499 32 H 3.318408 4.921457 5.907279 10.901196 2.133795 33 H 2.983570 2.711939 4.198174 9.398745 2.148315 34 H 3.947987 3.294560 3.911827 10.978514 2.193775 35 H 2.718306 5.308202 7.079378 9.188243 2.805301 36 H 4.009942 5.448549 6.768673 10.944008 2.747713 37 H 3.225489 6.382625 7.832362 10.058945 3.485065 38 H 3.771863 2.024617 4.126163 9.658171 1.926766 39 H 5.186272 3.568072 4.906334 11.371175 2.703085 40 H 7.562348 5.763740 5.177796 14.987336 4.705402 41 H 7.497675 5.195364 5.611252 13.830284 4.698547 42 H 6.360656 3.221403 2.146714 12.972798 3.912056 43 H 3.347148 7.273263 8.611677 7.729905 5.745995 44 H 7.220637 2.096426 2.142850 12.235893 4.891903 45 H 4.092250 8.317233 9.970141 5.620737 7.052071 46 H 2.429825 5.952109 8.106507 5.641594 4.783868 47 H 5.825494 9.764344 11.602630 3.480167 8.838635 48 H 4.822836 7.866852 10.067143 3.484236 7.180150 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061556 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169652 3.064034 1.389536 3.858315 4.479687 17 C 3.531866 3.652839 1.392085 3.569156 4.867825 18 C 3.658556 4.376068 5.854062 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869317 5.811210 20 C 4.705958 4.807710 2.431211 4.633201 6.121449 21 C 4.792489 2.524273 3.430218 5.995456 5.367902 22 C 3.902427 4.461884 6.132114 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167898 6.493154 24 C 4.915215 5.508031 6.981457 5.285547 3.572003 25 C 5.581859 3.462034 4.001973 6.490045 6.151604 26 C 6.145258 6.625471 8.271002 6.570150 4.715961 27 C 5.181857 5.786505 6.988421 5.293023 4.101437 28 C 7.329148 7.760181 9.367132 7.627586 5.958357 29 C 6.539214 7.054974 8.251915 6.554695 5.483143 30 C 7.503371 7.952779 9.363878 7.625719 6.284006 31 C 8.874730 9.279114 10.659599 8.923515 7.692763 32 H 1.090909 2.809891 2.624654 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157843 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000031 35 H 2.150169 4.148584 3.528805 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728594 38 H 3.215684 2.421215 2.687093 3.747317 3.731814 39 H 3.705777 3.898971 2.123131 3.542345 4.879642 40 H 5.157658 5.039497 3.415598 5.665206 6.461240 41 H 5.579976 5.722166 3.413909 5.319236 6.970770 42 H 4.941489 2.860346 3.750656 6.231085 5.504980 43 H 4.934607 5.319155 7.125327 5.813644 3.485946 44 H 6.436952 4.441599 4.785241 7.210736 7.007645 45 H 6.334616 6.780249 8.538506 6.894162 4.845169 46 H 4.521987 5.207448 6.144292 4.512540 3.688533 47 H 8.268989 8.651649 10.348441 8.608243 6.854201 48 H 6.997464 7.504554 8.500719 6.866521 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740132 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401704 4.188883 6.810060 4.132188 4.811318 22 C 6.622008 7.215994 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873367 7.707097 1.466545 9.218330 9.076054 25 C 4.522066 4.152409 7.324293 5.119987 4.785254 26 C 9.082692 9.060448 2.503789 10.443885 10.427441 27 C 8.062423 7.476676 2.472041 9.353516 8.844221 28 C 10.269839 10.044239 3.769025 11.621619 11.421973 29 C 9.376103 8.636375 3.748344 10.648606 9.991160 30 C 10.406890 9.859896 4.259134 11.720169 11.229655 31 C 11.747950 11.072205 5.686525 13.045295 12.430069 32 H 2.760758 3.816047 4.307098 3.974601 4.780506 33 H 4.116627 4.454892 3.600480 5.440115 5.705877 34 H 2.947707 4.203572 4.619988 4.235616 5.206034 35 H 4.577527 3.790581 4.033221 5.596534 4.954529 36 H 3.410571 2.925399 5.315527 4.185853 3.783054 37 H 4.577646 4.560709 4.306412 5.530259 5.511775 38 H 3.955553 2.861756 4.878236 5.004387 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337453 4.694725 7.037909 4.003432 5.209361 43 H 7.533536 8.247665 2.209210 8.877611 9.507128 44 H 5.391174 4.668303 8.064575 5.860711 5.183906 45 H 9.207932 9.454715 2.733979 10.574567 10.798430 46 H 7.297896 6.518237 2.654315 8.542066 7.872311 47 H 11.200143 11.071687 4.642961 12.561962 12.449139 48 H 9.711826 8.716059 4.613207 10.926784 10.033981 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763977 8.793900 0.000000 24 C 7.855543 2.533939 9.729630 0.000000 25 C 2.084465 7.646405 5.213778 8.081994 0.000000 26 C 8.894193 3.025434 11.029769 1.398347 9.194435 27 C 8.061248 3.762841 9.671638 1.398261 7.945275 28 C 9.963824 4.404581 12.121821 2.416876 10.058863 29 C 9.225500 4.943085 10.895404 2.416971 8.926983 30 C 10.118762 5.206622 12.066162 2.792829 9.941395 31 C 11.367600 6.610788 13.329281 4.220240 11.045733 32 H 4.770653 4.224788 4.817991 5.677295 5.910541 33 H 3.242814 3.771065 6.090846 4.616612 3.878311 34 H 2.644687 4.384652 5.191434 5.897517 4.125514 35 H 6.310059 4.835073 5.723793 4.810865 6.487523 36 H 5.977614 5.788433 4.313074 6.336929 6.423137 37 H 6.866266 4.695704 5.916855 5.335837 7.509459 38 H 3.744255 5.583470 5.056315 5.568226 3.225017 39 H 4.677014 7.180484 3.364923 7.309979 4.235182 40 H 4.579951 8.490239 2.155678 9.945881 5.813350 41 H 5.646072 9.351303 2.135780 9.736808 5.299503 42 H 1.077184 6.804309 4.890068 8.198308 3.140979 43 H 7.494800 1.076210 9.760309 2.939979 8.429564 44 H 3.124942 8.495857 5.741652 8.693333 1.076915 45 H 9.011499 2.729681 11.279784 2.155525 9.532042 46 H 7.459794 4.019051 8.763157 2.137852 7.238927 47 H 10.810607 5.065865 13.112114 3.397103 10.964017 48 H 9.577497 5.880648 11.040666 3.397268 9.060327 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801116 6.111400 8.060213 7.485269 8.364350 33 H 5.683078 4.930758 6.780142 6.161218 6.991062 34 H 6.904070 6.389459 8.132975 7.699825 8.489105 35 H 6.154060 4.566877 7.078230 5.745422 6.907993 36 H 7.641021 6.261833 8.679110 7.487958 8.616840 37 H 6.509830 5.479182 7.585256 6.717543 7.680374 38 H 6.877206 5.237867 7.731425 6.311356 7.489372 39 H 8.691702 6.901271 9.567395 7.968585 9.250515 40 H 11.114509 10.187367 12.340972 11.509879 12.527406 41 H 11.112886 9.373148 12.032942 10.440324 11.731623 42 H 9.171244 8.561740 10.321320 9.782265 10.604294 43 H 2.918826 4.306074 4.251701 5.305723 5.288015 44 H 9.808556 8.415073 10.570426 9.286671 10.334947 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306369 3.327116 0.000000 34 H 9.856648 2.570088 1.773806 0.000000 35 H 8.143568 3.051623 4.220262 4.676698 0.000000 36 H 9.884995 2.508026 4.710709 4.521315 1.771463 37 H 8.978679 2.481899 4.887172 4.824644 1.768657 38 H 8.657679 4.021543 2.529932 3.476781 3.440752 39 H 10.394494 4.259540 4.486746 4.652166 3.443396 40 H 13.879106 4.514130 6.118355 4.702428 6.482716 41 H 12.867563 5.747757 6.554959 6.208626 5.499043 42 H 11.900048 4.686925 3.637228 2.543453 6.701526 43 H 6.622179 5.159573 4.588963 5.145641 5.893024 44 H 11.350287 6.844939 4.764527 5.173377 7.097584 45 H 4.571779 6.839142 5.868017 6.892938 6.635754 46 H 4.588670 5.532930 4.465324 5.913510 3.687828 47 H 2.665194 8.940577 7.656440 8.957679 8.102566 48 H 2.666930 8.006113 6.663922 8.250421 5.947669 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028808 4.587617 2.402016 0.000000 40 H 5.014969 6.205175 5.974229 4.938198 0.000000 41 H 4.424294 6.190690 4.727870 2.497203 4.284116 42 H 6.213504 6.991145 4.555044 5.339324 4.215648 43 H 6.831300 5.669607 6.558458 8.232416 9.326651 44 H 7.099118 8.263960 3.743657 4.595574 6.582390 45 H 7.974321 6.750540 7.385437 9.197529 11.157818 46 H 5.407427 4.835925 4.356349 5.888387 9.426273 47 H 9.672773 8.510424 8.749178 10.620547 13.244717 48 H 7.710302 7.103028 6.418231 7.943931 11.844264 41 42 43 44 45 41 H 0.000000 42 H 6.129897 0.000000 43 H 10.389997 7.450775 0.000000 44 H 5.499783 4.153195 9.282445 0.000000 45 H 11.556356 9.167854 2.261211 10.224089 0.000000 46 H 8.355376 8.021427 4.768564 7.681332 4.279781 47 H 13.081446 11.122975 4.704111 11.483432 2.451530 48 H 10.377521 10.221717 6.322808 9.308764 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3699025717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3300696274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000417 -0.000003451 -0.000002022 2 9 0.000000242 -0.000003816 -0.000001261 3 9 0.000000481 -0.000000405 -0.000001642 4 8 0.000000013 0.000001197 0.000000569 5 7 -0.000001052 -0.000001833 0.000003184 6 7 0.000000110 0.000000230 -0.000001291 7 7 -0.000000853 0.000000017 0.000003757 8 7 -0.000001109 -0.000002561 0.000005196 9 7 -0.000000277 0.000005616 0.000001971 10 6 0.000000172 -0.000000402 -0.000000365 11 6 0.000000510 -0.000000668 -0.000002115 12 6 -0.000000251 -0.000002169 0.000001197 13 6 0.000000211 -0.000000417 -0.000000591 14 6 0.000000956 0.000001108 -0.000003445 15 6 0.000000498 -0.000001045 -0.000001935 16 6 0.000000098 -0.000002105 -0.000001299 17 6 0.000000054 0.000001324 -0.000000513 18 6 0.000000229 -0.000000564 -0.000001089 19 6 0.000000180 -0.000002154 -0.000001673 20 6 0.000000249 0.000001331 -0.000000690 21 6 -0.000001332 -0.000003177 0.000003240 22 6 0.000000155 -0.000002587 -0.000001223 23 6 0.000000350 -0.000000408 -0.000001234 24 6 0.000000242 0.000000770 -0.000000413 25 6 -0.000001524 -0.000000832 0.000004952 26 6 0.000000053 0.000000088 -0.000000239 27 6 0.000000063 0.000002660 0.000000090 28 6 -0.000000046 0.000001343 0.000000355 29 6 -0.000000020 0.000003942 0.000000631 30 6 -0.000000030 0.000003301 0.000000790 31 6 -0.000000004 0.000004650 0.000001222 32 1 0.000000627 -0.000001992 -0.000002799 33 1 -0.000000453 -0.000001712 0.000001743 34 1 -0.000000349 -0.000003444 0.000000614 35 1 0.000000807 0.000002334 -0.000002781 36 1 0.000000999 0.000001357 -0.000003710 37 1 0.000001262 0.000000754 -0.000004815 38 1 -0.000000445 0.000001584 0.000001885 39 1 0.000000113 0.000002655 0.000000037 40 1 0.000000371 -0.000003501 -0.000001987 41 1 0.000000291 0.000002669 -0.000000580 42 1 -0.000000850 -0.000004625 0.000002645 43 1 0.000000190 -0.000003507 -0.000001303 44 1 -0.000001550 0.000000355 0.000006181 45 1 0.000000121 -0.000001367 -0.000000733 46 1 0.000000123 0.000003165 0.000000033 47 1 -0.000000015 0.000000848 0.000000372 48 1 -0.000000028 0.000005446 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000076 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= -2.36D-11 DEPred=-2.77D-11 R= 8.54D-01 Trust test= 8.54D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.36230768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44797 0.55203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91658 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 -0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 -0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 0.00000 2.69742 A1 1.55874 0.00000 -0.00000 0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 -0.00000 -0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 0.00000 1.91047 A14 1.93181 0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 -0.00000 -0.00000 -0.00000 1.93690 A16 1.94658 -0.00000 -0.00000 0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 -0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 0.00000 -0.00000 0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 -0.00000 0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 0.00000 1.89595 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11866 -0.00000 -0.00000 0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 0.00000 2.07512 A40 2.04785 0.00000 -0.00000 0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 -0.00000 0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 -0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 -0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 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 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.949037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591623 2.605004 2 9 0 -3.552941 -0.920447 1.743599 3 9 0 -6.929927 -0.948421 -1.487223 4 8 0 -0.781896 0.294399 -1.226497 5 7 0 -2.161045 1.985836 0.795420 6 7 0 1.557122 -1.052899 0.243444 7 7 0 -1.950184 2.721881 -0.316296 8 7 0 -3.767403 3.465820 0.787323 9 7 0 8.635604 0.817425 -1.739844 10 6 0 -1.499673 -0.194226 -0.122511 11 6 0 -0.867841 -1.558426 0.270554 12 6 0 -1.360715 0.809225 1.041890 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773112 -2.485097 -0.938203 15 6 0 0.485777 -1.379696 0.890914 16 6 0 -3.928623 -0.755493 0.453837 17 6 0 -3.409842 -0.237396 -1.795166 18 6 0 2.648440 -0.944555 1.073027 19 6 0 -5.262026 -0.945818 0.152886 20 6 0 -4.739061 -0.419193 -2.150574 21 6 0 -3.254281 2.433120 1.428320 22 6 0 2.387833 -1.199256 2.391998 23 6 0 -5.642918 -0.770317 -1.165494 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938416 3.596713 -0.272055 26 6 0 5.117094 -0.566039 1.250325 27 6 0 4.007921 -0.215451 -0.858607 28 6 0 6.324078 -0.208089 0.682058 29 6 0 5.210720 0.143309 -1.437224 30 6 0 6.377862 0.149766 -0.668840 31 6 0 7.623590 0.518339 -1.260297 32 1 0 -1.528125 -1.995594 1.020882 33 1 0 -0.314381 1.100775 1.115759 34 1 0 -1.681941 0.381184 1.986595 35 1 0 -0.089571 -2.061819 -1.669579 36 1 0 -1.750886 -2.614206 -1.399426 37 1 0 -0.400409 -3.461576 -0.634103 38 1 0 -1.004128 1.236110 -1.314568 39 1 0 -2.679875 0.031746 -2.543818 40 1 0 -5.973355 -1.216753 0.917402 41 1 0 -5.075839 -0.292641 -3.168443 42 1 0 -3.625292 1.984719 2.334748 43 1 0 3.061754 -1.176710 3.230777 44 1 0 -3.056490 4.353966 -1.028608 45 1 0 5.093243 -0.849796 2.293111 46 1 0 3.098781 -0.222772 -1.441255 47 1 0 7.227967 -0.206493 1.273743 48 1 0 5.254328 0.419959 -2.480722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945827 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833565 7 N 5.861036 4.480910 6.296033 2.843594 1.349866 8 N 7.011089 4.494418 5.887329 4.798607 2.184217 9 N 9.332586 12.795125 15.667412 9.445972 11.151699 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549700 2.879239 6.364107 2.397010 1.444192 13 C 4.968303 2.362241 4.123332 2.410544 2.824994 14 C 3.953189 4.167450 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982116 4.282708 16 C 5.203666 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237578 9.914636 4.311615 5.638742 19 C 6.511298 2.334948 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594476 21 C 5.787860 3.381569 5.783215 4.211278 1.340071 22 C 1.711849 5.982554 10.096134 5.037032 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607272 11.057439 5.101442 6.625316 25 C 6.977963 4.984499 6.169849 4.057932 2.082963 26 C 4.699758 8.691285 12.360060 6.455469 7.725951 27 C 4.959936 8.027149 10.980387 4.830904 6.755561 28 C 6.070184 9.959409 13.450744 7.374954 8.764900 29 C 6.275319 9.383548 12.189737 5.998223 7.919756 30 C 6.752023 10.275508 13.378079 7.182898 8.855967 31 C 8.175697 11.662262 14.629003 8.408536 10.105375 32 H 2.792024 2.403777 6.047034 3.294182 4.037723 33 H 3.250929 3.868823 7.398659 2.520907 2.072708 34 H 3.180739 2.292146 6.432466 3.337899 2.055079 35 H 4.378748 4.994742 6.932775 2.495476 5.172111 36 H 4.823059 3.999354 5.441049 3.070640 5.113313 37 H 3.908735 4.695664 7.048287 3.821493 5.900650 38 H 5.136582 4.527645 6.317996 0.971577 2.520436 39 H 6.388163 4.477818 4.487767 2.325220 3.903609 40 H 6.927742 2.574646 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749076 5.422148 42 H 5.646008 2.965583 5.842207 4.860509 2.124513 43 H 2.444682 6.784656 11.051937 6.066720 6.573453 44 H 7.932861 5.979216 6.582488 4.657576 3.120407 45 H 4.431690 8.663917 12.603859 6.943636 7.931493 46 H 4.881838 7.407796 10.055031 3.920872 6.127514 47 H 6.771005 10.814735 14.443661 8.405950 9.653427 48 H 7.094600 9.859492 12.301039 6.166429 8.256684 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004654 2.252489 0.000000 9 N 7.585279 10.849532 12.931943 0.000000 10 C 3.196128 2.957058 4.400719 10.313247 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552294 2.418759 3.593668 10.376151 1.543390 13 C 4.629815 3.287478 4.147084 11.734618 1.526369 14 C 2.979509 5.374466 6.881615 10.003661 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497828 4.074244 4.237533 12.850920 2.558710 17 C 5.430626 3.615934 4.528897 12.091670 2.539367 18 C 1.375108 6.043204 7.790768 6.845652 4.381683 19 C 6.820589 4.963914 4.700952 14.136321 3.846561 20 C 6.765709 4.583531 4.966758 13.437991 3.828483 21 C 6.058536 2.197211 1.319333 12.410363 3.519470 22 C 2.308199 6.444266 7.888273 7.757175 4.737673 23 C 7.342039 5.152948 5.027515 14.378004 4.311168 24 C 2.445796 6.799586 8.708871 5.379373 5.489848 25 C 6.488027 1.320565 1.351530 11.993198 4.057532 26 C 3.731520 7.950543 9.767525 4.820270 6.767905 27 C 2.814649 6.664910 8.758795 4.822745 5.556607 28 C 4.861066 8.834299 10.739957 3.501491 7.865024 29 C 4.195753 7.693118 9.828244 3.503690 6.846297 30 C 5.051554 8.723325 10.772326 2.586546 7.903946 31 C 6.444537 9.869340 11.942994 1.159134 9.221510 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983583 2.711940 4.198174 9.398777 2.148315 34 H 3.947999 3.294560 3.911826 10.978542 2.193775 35 H 2.718304 5.308205 7.079379 9.188236 2.805301 36 H 4.009940 5.448552 6.768673 10.944001 2.747712 37 H 3.225483 6.382628 7.832363 10.058929 3.485065 38 H 3.771865 2.024620 4.126165 9.658189 1.926766 39 H 5.186273 3.568071 4.906331 11.371181 2.703085 40 H 7.562350 5.763745 5.177802 14.987346 4.705402 41 H 7.497675 5.195363 5.611249 13.830286 4.698548 42 H 6.360668 3.221403 2.146714 12.972836 3.912056 43 H 3.347149 7.273256 8.611674 7.729907 5.745992 44 H 7.220645 2.096426 2.142850 12.235933 4.891906 45 H 4.092253 8.317196 9.970104 5.620736 7.052059 46 H 2.429822 5.952189 8.106586 5.641594 4.783898 47 H 5.825496 9.764326 11.602614 3.480166 8.838630 48 H 4.822834 7.866929 10.067225 3.484237 7.180175 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858310 4.479687 17 C 3.531868 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869312 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430218 5.995455 5.367905 22 C 3.902427 4.461883 6.132113 4.768144 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508045 6.981460 5.285543 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151605 26 C 6.145260 6.625466 8.270999 6.570157 4.715963 27 C 5.181856 5.786544 6.988434 5.293005 4.101436 28 C 7.329150 7.760183 9.367132 7.627590 5.958359 29 C 6.539214 7.055013 8.251928 6.554677 5.483143 30 C 7.503372 7.952802 9.363886 7.625712 6.284007 31 C 8.874731 9.279139 10.659607 8.923507 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714708 1.085759 2.893528 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711539 36 H 2.164088 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747318 3.731810 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039497 3.415598 5.665200 6.461241 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750654 6.231083 5.504983 43 H 4.934606 5.319153 7.125327 5.813645 3.485945 44 H 6.436954 4.441599 4.785245 7.210739 7.007645 45 H 6.334620 6.780227 8.538497 6.894180 4.845171 46 H 4.521985 5.207507 6.144313 4.512508 3.688532 47 H 8.268991 8.651641 10.348437 8.608253 6.854202 48 H 6.997463 7.504607 8.500738 6.866495 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188880 6.810069 4.132189 4.811314 22 C 6.622010 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522071 4.152409 7.324297 5.119992 4.785254 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062437 7.476685 2.472041 9.353526 8.844228 28 C 10.269840 10.044237 3.769026 11.621621 11.421971 29 C 9.376117 8.636385 3.748345 10.648617 9.991167 30 C 10.406899 9.859901 4.259134 11.720176 11.229658 31 C 11.747959 11.072210 5.686526 13.045303 12.430072 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116627 4.454892 3.600488 5.440115 5.705877 34 H 2.947705 4.203570 4.619999 4.235615 5.206031 35 H 4.577522 3.790579 4.033221 5.596528 4.954527 36 H 3.410563 2.925401 5.315527 4.185845 3.783054 37 H 4.577640 4.560711 4.306410 5.530254 5.511776 38 H 3.955555 2.861756 4.878234 5.004390 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337454 4.694721 7.037919 4.003432 5.209356 43 H 7.533538 8.247664 2.209210 8.877614 9.507128 44 H 5.391181 4.668305 8.064578 5.860718 5.183908 45 H 9.207925 9.454707 2.733980 10.574562 10.798424 46 H 7.297916 6.518254 2.654315 8.542082 7.872323 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711845 8.716074 4.613208 10.926799 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855559 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213781 8.082007 0.000000 26 C 8.894187 3.025433 11.029768 1.398348 9.194422 27 C 8.061298 3.762843 9.671646 1.398261 7.945328 28 C 9.963827 4.404581 12.121821 2.416876 10.058859 29 C 9.225552 4.943087 10.895413 2.416971 8.927040 30 C 10.118792 5.206623 12.066166 2.792830 9.941424 31 C 11.367635 6.610790 13.329286 4.220241 11.045768 32 H 4.770653 4.224788 4.817994 5.677295 5.910542 33 H 3.242815 3.771060 6.090846 4.616629 3.878311 34 H 2.644687 4.384655 5.191432 5.897533 4.125513 35 H 6.310059 4.835075 5.723788 4.810862 6.487525 36 H 5.977612 5.788434 4.313070 6.336927 6.423139 37 H 6.866266 4.695707 5.916853 5.335830 7.509461 38 H 3.744256 5.583461 5.056317 5.568229 3.225020 39 H 4.677009 7.180481 3.364923 7.309979 4.235179 40 H 4.579954 8.490242 2.155678 9.945886 5.813357 41 H 5.646067 9.351302 2.135780 9.736808 5.299501 42 H 1.077184 6.804312 4.890065 8.198326 3.140979 43 H 7.494799 1.076210 9.760311 2.939979 8.429557 44 H 3.124942 8.495850 5.741656 8.693344 1.076915 45 H 9.011468 2.729678 11.279779 2.155525 9.532003 46 H 7.459867 4.019054 8.763170 2.137852 7.239008 47 H 10.810596 5.065863 13.112111 3.397103 10.963997 48 H 9.577570 5.880651 11.040677 3.397268 9.060410 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683072 4.930808 6.780145 6.161267 6.991089 34 H 6.904071 6.389497 8.132982 7.699863 8.489129 35 H 6.154068 4.566858 7.078235 5.745404 6.907986 36 H 7.641028 6.261818 8.679114 7.487942 8.616834 37 H 6.509842 5.479151 7.585261 6.717512 7.680361 38 H 6.877193 5.237897 7.731419 6.311387 7.489385 39 H 8.691697 6.901280 9.567391 7.968594 9.250517 40 H 11.114509 10.187378 12.340974 11.509890 12.527414 41 H 11.112882 9.373153 12.032939 10.440329 11.731624 42 H 9.171241 8.561788 10.321326 9.782315 10.604324 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808540 8.415127 10.570420 9.286730 10.334976 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306399 3.327112 0.000000 34 H 9.856674 2.570084 1.773806 0.000000 35 H 8.143561 3.051623 4.220267 4.676699 0.000000 36 H 9.884988 2.508026 4.710710 4.521311 1.771463 37 H 8.978663 2.481899 4.887173 4.824643 1.768657 38 H 8.657694 4.021543 2.529932 3.476781 3.440753 39 H 10.394498 4.259545 4.486746 4.652164 3.443398 40 H 13.879115 4.514130 6.118355 4.702426 6.482709 41 H 12.867564 5.747762 6.554958 6.208623 5.499041 42 H 11.900083 4.686923 3.637228 2.543453 6.701525 43 H 6.622181 5.159573 4.588957 5.145644 5.893026 44 H 11.350322 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839146 5.867988 6.892922 6.635772 46 H 4.588670 5.532926 4.465397 5.913562 3.687793 47 H 2.665194 8.940580 7.656431 8.957677 8.102576 48 H 2.666931 8.006110 6.663986 8.250470 5.947641 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922981 4.784951 0.000000 39 H 3.028815 4.587622 2.402015 0.000000 40 H 5.014959 6.205169 5.974231 4.938198 0.000000 41 H 4.424297 6.190692 4.727870 2.497203 4.284116 42 H 6.213500 6.991143 4.555044 5.339319 4.215649 43 H 6.831301 5.669610 6.558449 8.232413 9.326655 44 H 7.099122 8.263963 3.743660 4.595572 6.582398 45 H 7.974338 6.750569 7.385411 9.197519 11.157814 46 H 5.407400 4.835873 4.356403 5.888403 9.426288 47 H 9.672782 8.510438 8.749163 10.620540 13.244716 48 H 7.710278 7.102983 6.418278 7.943946 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389996 7.450778 0.000000 44 H 5.499783 4.153195 9.282437 0.000000 45 H 11.556350 9.167828 2.261203 10.224045 0.000000 46 H 8.355385 8.021495 4.768569 7.681416 4.279781 47 H 13.081441 11.122967 4.704108 11.483408 2.451530 48 H 10.377529 10.221785 6.322813 9.308853 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692424171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294094801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2535 978. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000353 -0.000003445 -0.000002077 2 9 0.000000173 -0.000003798 -0.000001408 3 9 0.000000406 -0.000000416 -0.000001657 4 8 -0.000000071 0.000001471 0.000000522 5 7 -0.000000673 -0.000001985 0.000002759 6 7 0.000000397 0.000000239 -0.000001223 7 7 -0.000001071 -0.000000257 0.000003960 8 7 -0.000001337 -0.000002411 0.000004754 9 7 -0.000000211 0.000005661 0.000001885 10 6 0.000000052 -0.000000361 -0.000000228 11 6 0.000000529 -0.000000703 -0.000002118 12 6 -0.000000410 -0.000001971 0.000001221 13 6 0.000000143 -0.000000397 -0.000000608 14 6 0.000000928 0.000001039 -0.000003447 15 6 0.000000355 -0.000001126 -0.000001762 16 6 0.000000212 -0.000002100 -0.000001132 17 6 0.000000149 0.000001316 -0.000000439 18 6 0.000000287 -0.000000549 -0.000000983 19 6 0.000000292 -0.000002147 -0.000001541 20 6 0.000000254 0.000001335 -0.000000758 21 6 -0.000001061 -0.000003217 0.000003417 22 6 0.000000269 -0.000002542 -0.000001496 23 6 0.000000316 -0.000000398 -0.000001342 24 6 0.000000073 0.000000725 -0.000000393 25 6 -0.000001385 -0.000000716 0.000005157 26 6 0.000000064 0.000000079 -0.000000340 27 6 0.000000092 0.000002693 0.000000148 28 6 -0.000000008 0.000001328 0.000000299 29 6 -0.000000043 0.000003964 0.000000692 30 6 -0.000000062 0.000003281 0.000000821 31 6 -0.000000101 0.000004602 0.000001376 32 1 0.000000621 -0.000002018 -0.000002800 33 1 -0.000000521 -0.000001712 0.000001708 34 1 -0.000000316 -0.000003473 0.000000606 35 1 0.000000834 0.000002359 -0.000002806 36 1 0.000001005 0.000001357 -0.000003700 37 1 0.000001270 0.000000758 -0.000004817 38 1 -0.000000405 0.000001503 0.000001863 39 1 0.000000119 0.000002649 0.000000024 40 1 0.000000341 -0.000003502 -0.000001971 41 1 0.000000279 0.000002665 -0.000000590 42 1 -0.000000943 -0.000004697 0.000002815 43 1 0.000000172 -0.000003499 -0.000001327 44 1 -0.000001563 0.000000329 0.000006194 45 1 0.000000124 -0.000001420 -0.000000722 46 1 0.000000143 0.000003202 0.000000038 47 1 -0.000000046 0.000000820 0.000000336 48 1 -0.000000029 0.000005481 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001974 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 0.000000020 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= 1.09D-11 DEPred=-2.95D-11 R=-3.70D-01 Trust test=-3.70D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.00970990D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93690 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 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2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 -0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 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0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.397025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591632 2.605005 2 9 0 -3.552939 -0.920437 1.743603 3 9 0 -6.929930 -0.948418 -1.487213 4 8 0 -0.781896 0.294390 -1.226502 5 7 0 -2.161037 1.985837 0.795410 6 7 0 1.557120 -1.052902 0.243446 7 7 0 -1.950176 2.721876 -0.316310 8 7 0 -3.767391 3.465825 0.787311 9 7 0 8.635596 0.817448 -1.739838 10 6 0 -1.499672 -0.194231 -0.122513 11 6 0 -0.867842 -1.558430 0.270556 12 6 0 -1.360709 0.809225 1.041884 13 6 0 -2.968094 -0.399484 -0.485017 14 6 0 -0.773115 -2.485105 -0.938199 15 6 0 0.485776 -1.379701 0.890916 16 6 0 -3.928623 -0.755488 0.453841 17 6 0 -3.409843 -0.237403 -1.795165 18 6 0 2.648438 -0.944560 1.073028 19 6 0 -5.262026 -0.945810 0.152893 20 6 0 -4.739064 -0.419199 -2.150570 21 6 0 -3.254270 2.433127 1.428311 22 6 0 2.387832 -1.199265 2.391998 23 6 0 -5.642920 -0.770315 -1.165487 24 6 0 3.942544 -0.573193 0.491537 25 6 0 -2.938407 3.596711 -0.272070 26 6 0 5.117095 -0.566062 1.250322 27 6 0 4.007912 -0.215424 -0.858597 28 6 0 6.324078 -0.208106 0.682055 29 6 0 5.210711 0.143342 -1.437214 30 6 0 6.377856 0.149777 -0.668836 31 6 0 7.623583 0.518357 -1.260292 32 1 0 -1.528127 -1.995595 1.020885 33 1 0 -0.314374 1.100773 1.115749 34 1 0 -1.681933 0.381188 1.986591 35 1 0 -0.089573 -2.061831 -1.669575 36 1 0 -1.750888 -2.614213 -1.399422 37 1 0 -0.400414 -3.461584 -0.634096 38 1 0 -1.004127 1.236100 -1.314577 39 1 0 -2.679877 0.031733 -2.543820 40 1 0 -5.973355 -1.216741 0.917411 41 1 0 -5.075843 -0.292650 -3.168439 42 1 0 -3.625280 1.984731 2.334743 43 1 0 3.061753 -1.176718 3.230778 44 1 0 -3.056480 4.353960 -1.028626 45 1 0 5.093248 -0.849843 2.293100 46 1 0 3.098769 -0.222729 -1.441241 47 1 0 7.227971 -0.206528 1.273735 48 1 0 5.254314 0.420014 -2.480707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532018 4.239813 6.277807 0.000000 5 N 4.945832 3.359001 6.046698 2.975089 0.000000 6 N 2.557870 5.327356 8.662338 3.073587 4.833558 7 N 5.861043 4.480908 6.296032 2.843593 1.349866 8 N 7.011094 4.494416 5.887330 4.798606 2.184217 9 N 9.332586 12.795117 15.667409 9.445965 11.151677 10 C 3.793001 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549705 2.879239 6.364107 2.397010 1.444192 13 C 4.968304 2.362241 4.123332 2.410544 2.824994 14 C 3.953187 4.167454 6.369394 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982118 4.282707 16 C 5.203666 1.353452 3.579491 3.718560 3.279618 17 C 6.194920 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914635 4.311615 5.638736 19 C 6.511297 2.334948 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594477 21 C 5.787864 3.381568 5.783217 4.211278 1.340071 22 C 1.711849 5.982552 10.096133 5.037036 5.778077 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607268 11.057438 5.101440 6.625305 25 C 6.977969 4.984497 6.169848 4.057931 2.082963 26 C 4.699758 8.691283 12.360061 6.455473 7.725952 27 C 4.959935 8.027140 10.980384 4.830893 6.755533 28 C 6.070184 9.959406 13.450744 7.374955 8.764896 29 C 6.275318 9.383538 12.189733 5.998212 7.919726 30 C 6.752022 10.275501 13.378077 7.182893 8.855949 31 C 8.175697 11.662254 14.629000 8.408530 10.105355 32 H 2.792024 2.403778 6.047032 3.294182 4.037723 33 H 3.250937 3.868823 7.398660 2.520907 2.072708 34 H 3.180742 2.292146 6.432467 3.337899 2.055079 35 H 4.378746 4.994745 6.932779 2.495476 5.172111 36 H 4.823057 3.999359 5.441052 3.070638 5.113313 37 H 3.908730 4.695668 7.048289 3.821493 5.900650 38 H 5.136589 4.527644 6.317995 0.971577 2.520435 39 H 6.388164 4.477818 4.487767 2.325220 3.903610 40 H 6.927741 2.574646 2.601779 5.816453 4.980478 41 H 8.293886 5.180879 2.587313 4.749075 5.422149 42 H 5.646010 2.965582 5.842210 4.860509 2.124513 43 H 2.444682 6.784654 11.051936 6.066724 6.573454 44 H 7.932867 5.979213 6.582486 4.657575 3.120407 45 H 4.431691 8.663919 12.603860 6.943644 7.931507 46 H 4.881837 7.407783 10.055025 3.920853 6.127473 47 H 6.771005 10.814734 14.443662 8.405954 9.653430 48 H 7.094599 9.859479 12.301034 6.166413 8.256644 6 7 8 9 10 6 N 0.000000 7 N 5.182991 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585279 10.849510 12.931916 0.000000 10 C 3.196126 2.957058 4.400719 10.313239 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552287 2.418759 3.593668 10.376134 1.543390 13 C 4.629814 3.287477 4.147084 11.734613 1.526369 14 C 2.979511 5.374464 6.881615 10.003666 2.537978 15 C 1.293751 4.920792 6.448199 8.841261 2.524754 16 C 5.497826 4.074242 4.237532 12.850913 2.558710 17 C 5.430626 3.615933 4.528898 12.091666 2.539367 18 C 1.375108 6.043200 7.790763 6.845652 4.381682 19 C 6.820588 4.963912 4.700952 14.136316 3.846561 20 C 6.765709 4.583531 4.966760 13.437988 3.828483 21 C 6.058528 2.197211 1.319333 12.410338 3.519471 22 C 2.308199 6.444269 7.888273 7.757175 4.737674 23 C 7.342038 5.152947 5.027515 14.378001 4.311168 24 C 2.445796 6.799577 8.708860 5.379373 5.489844 25 C 6.488021 1.320565 1.351530 11.993173 4.057531 26 C 3.731519 7.950547 9.767527 4.820270 6.767905 27 C 2.814650 6.664880 8.758764 4.822745 5.556596 28 C 4.861065 8.834297 10.739953 3.501492 7.865023 29 C 4.195753 7.693086 9.828209 3.503690 6.846286 30 C 5.051554 8.723308 10.772306 2.586546 7.903940 31 C 6.444537 9.869320 11.942970 1.159134 9.221503 32 H 3.318408 4.921458 5.907280 10.901196 2.133795 33 H 2.983574 2.711940 4.198174 9.398756 2.148315 34 H 3.947991 3.294560 3.911827 10.978525 2.193775 35 H 2.718305 5.308204 7.079379 9.188240 2.805301 36 H 4.009941 5.448550 6.768674 10.944005 2.747712 37 H 3.225487 6.382627 7.832363 10.058940 3.485065 38 H 3.771863 2.024618 4.126164 9.658177 1.926766 39 H 5.186273 3.568071 4.906333 11.371178 2.703085 40 H 7.562349 5.763743 5.177801 14.987340 4.705402 41 H 7.497675 5.195364 5.611251 13.830285 4.698548 42 H 6.360660 3.221403 2.146714 12.972812 3.912057 43 H 3.347148 7.273260 8.611674 7.729906 5.745994 44 H 7.220639 2.096426 2.142850 12.235906 4.891905 45 H 4.092251 8.317213 9.970121 5.620737 7.052065 46 H 2.429823 5.952144 8.106542 5.641594 4.783881 47 H 5.825495 9.764332 11.602618 3.480167 8.838632 48 H 4.822835 7.866884 10.067177 3.484237 7.180161 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652839 1.392085 3.569158 4.867825 18 C 3.658556 4.376070 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811210 20 C 4.705959 4.807710 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367903 22 C 3.902427 4.461883 6.132114 4.768143 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915215 5.508035 6.981458 5.285546 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151604 26 C 6.145259 6.625466 8.271000 6.570154 4.715962 27 C 5.181857 5.786521 6.988427 5.293015 4.101437 28 C 7.329149 7.760179 9.367131 7.627588 5.958358 29 C 6.539214 7.054990 8.251920 6.554687 5.483143 30 C 7.503371 7.952787 9.363881 7.625717 6.284007 31 C 8.874731 9.279123 10.659602 8.923512 7.692763 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879643 40 H 5.157658 5.039498 3.415598 5.665203 6.461241 41 H 5.579978 5.722165 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750656 6.231085 5.504981 43 H 4.934606 5.319154 7.125327 5.813644 3.485945 44 H 6.436953 4.441599 4.785243 7.210738 7.007645 45 H 6.334618 6.780236 8.538501 6.894171 4.845170 46 H 4.521986 5.207474 6.144301 4.512525 3.688533 47 H 8.268990 8.651643 10.348438 8.608249 6.854201 48 H 6.997463 7.504576 8.500727 6.866509 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740132 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188882 6.810062 4.132190 4.811316 22 C 6.622009 7.215993 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873368 7.707098 1.466545 9.218332 9.076054 25 C 4.522070 4.152409 7.324293 5.119990 4.785255 26 C 9.082691 9.060446 2.503789 10.443884 10.427440 27 C 8.062429 7.476680 2.472041 9.353520 8.844224 28 C 10.269839 10.044237 3.769025 11.621619 11.421971 29 C 9.376108 8.636379 3.748344 10.648611 9.991163 30 C 10.406893 9.859898 4.259134 11.720171 11.229656 31 C 11.747953 11.072207 5.686526 13.045298 12.430070 32 H 2.760757 3.816049 4.307098 3.974601 4.780509 33 H 4.116627 4.454892 3.600482 5.440115 5.705877 34 H 2.947706 4.203571 4.619992 4.235616 5.206032 35 H 4.577525 3.790581 4.033221 5.596532 4.954530 36 H 3.410568 2.925401 5.315527 4.185850 3.783055 37 H 4.577643 4.560711 4.306412 5.530256 5.511776 38 H 3.955554 2.861756 4.878234 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390064 1.079579 42 H 3.337455 4.694724 7.037912 4.003433 5.209360 43 H 7.533536 8.247665 2.209210 8.877612 9.507128 44 H 5.391179 4.668304 8.064574 5.860716 5.183907 45 H 9.207928 9.454711 2.733979 10.574564 10.798427 46 H 7.297905 6.518245 2.654315 8.542073 7.872317 47 H 11.200141 11.071684 4.642961 12.561960 12.449137 48 H 9.711834 8.716065 4.613207 10.926790 10.033986 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855548 2.533939 9.729631 0.000000 25 C 2.084465 7.646402 5.213780 8.081997 0.000000 26 C 8.894187 3.025433 11.029768 1.398347 9.194426 27 C 8.061269 3.762841 9.671642 1.398261 7.945296 28 C 9.963822 4.404581 12.121821 2.416876 10.058857 29 C 9.225521 4.943086 10.895408 2.416971 8.927006 30 C 10.118772 5.206622 12.066164 2.792830 9.941405 31 C 11.367612 6.610789 13.329283 4.220241 11.045745 32 H 4.770654 4.224788 4.817993 5.677295 5.910542 33 H 3.242815 3.771062 6.090846 4.616617 3.878311 34 H 2.644687 4.384653 5.191433 5.897523 4.125514 35 H 6.310059 4.835074 5.723791 4.810864 6.487524 36 H 5.977614 5.788433 4.313073 6.336929 6.423138 37 H 6.866267 4.695706 5.916855 5.335835 7.509460 38 H 3.744255 5.583466 5.056316 5.568226 3.225018 39 H 4.677012 7.180483 3.364923 7.309979 4.235180 40 H 4.579954 8.490240 2.155678 9.945882 5.813355 41 H 5.646070 9.351303 2.135780 9.736808 5.299502 42 H 1.077185 6.804309 4.890068 8.198313 3.140979 43 H 7.494799 1.076210 9.760310 2.939979 8.429560 44 H 3.124942 8.495853 5.741655 8.693335 1.076915 45 H 9.011482 2.729680 11.279781 2.155525 9.532021 46 H 7.459825 4.019052 8.763163 2.137852 7.238962 47 H 10.810598 5.065864 13.112113 3.397103 10.964003 48 H 9.577528 5.880649 11.040671 3.397268 9.060362 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801117 6.111399 8.060214 7.485268 8.364350 33 H 5.683072 4.930779 6.780140 6.161238 6.991072 34 H 6.904069 6.389475 8.132976 7.699841 8.489114 35 H 6.154064 4.566868 7.078232 5.745414 6.907990 36 H 7.641025 6.261826 8.679112 7.487951 8.616838 37 H 6.509837 5.479169 7.585260 6.717530 7.680370 38 H 6.877198 5.237879 7.731420 6.311368 7.489376 39 H 8.691700 6.901275 9.567393 7.968589 9.250516 40 H 11.114508 10.187372 12.340972 11.509883 12.527409 41 H 11.112884 9.373150 12.032940 10.440326 11.731623 42 H 9.171240 8.561759 10.321319 9.782285 10.604304 43 H 2.918825 4.306076 4.251701 5.305725 5.288016 44 H 9.808545 8.415095 10.570419 9.286695 10.334956 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306380 3.327114 0.000000 34 H 9.856658 2.570086 1.773806 0.000000 35 H 8.143565 3.051623 4.220264 4.676698 0.000000 36 H 9.884992 2.508027 4.710709 4.521313 1.771463 37 H 8.978674 2.481899 4.887172 4.824644 1.768657 38 H 8.657684 4.021543 2.529932 3.476781 3.440753 39 H 10.394496 4.259543 4.486746 4.652164 3.443398 40 H 13.879110 4.514130 6.118355 4.702427 6.482713 41 H 12.867563 5.747760 6.554958 6.208625 5.499044 42 H 11.900061 4.686925 3.637228 2.543453 6.701526 43 H 6.622180 5.159573 4.588959 5.145642 5.893024 44 H 11.350299 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839144 5.868001 6.892929 6.635763 46 H 4.588670 5.532928 4.465356 5.913532 3.687812 47 H 2.665194 8.940579 7.656433 8.957676 8.102571 48 H 2.666931 8.006112 6.663949 8.250442 5.947656 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028811 4.587620 2.402015 0.000000 40 H 5.014965 6.205172 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727870 2.497203 4.284116 42 H 6.213503 6.991144 4.555044 5.339322 4.215650 43 H 6.831300 5.669609 6.558454 8.232415 9.326653 44 H 7.099120 8.263962 3.743658 4.595573 6.582395 45 H 7.974330 6.750555 7.385423 9.197524 11.157815 46 H 5.407414 4.835902 4.356372 5.888394 9.426279 47 H 9.672778 8.510433 8.749169 10.620544 13.244716 48 H 7.710290 7.103008 6.418251 7.943938 11.844270 41 42 43 44 45 41 H 0.000000 42 H 6.129895 0.000000 43 H 10.389996 7.450775 0.000000 44 H 5.499783 4.153195 9.282441 0.000000 45 H 11.556353 9.167839 2.261207 10.224065 0.000000 46 H 8.355381 8.021457 4.768566 7.681369 4.279781 47 H 13.081443 11.122967 4.704110 11.483416 2.451530 48 H 10.377524 10.221746 6.322810 9.308801 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891823 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696120816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297791418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3288 2937. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000408 -0.000003502 -0.000002045 2 9 0.000000208 -0.000003796 -0.000001356 3 9 0.000000414 -0.000000414 -0.000001659 4 8 -0.000000063 0.000001385 0.000000539 5 7 -0.000001022 -0.000001853 0.000002999 6 7 0.000000221 0.000000197 -0.000001272 7 7 -0.000000938 -0.000000207 0.000003852 8 7 -0.000001332 -0.000002623 0.000005024 9 7 -0.000000273 0.000005627 0.000001935 10 6 0.000000080 -0.000000397 -0.000000276 11 6 0.000000493 -0.000000695 -0.000002123 12 6 -0.000000366 -0.000002040 0.000001215 13 6 0.000000138 -0.000000411 -0.000000604 14 6 0.000000939 0.000001078 -0.000003444 15 6 0.000000479 -0.000001025 -0.000001854 16 6 0.000000194 -0.000002080 -0.000001266 17 6 0.000000157 0.000001319 -0.000000397 18 6 0.000000199 -0.000000588 -0.000001065 19 6 0.000000266 -0.000002151 -0.000001584 20 6 0.000000260 0.000001335 -0.000000740 21 6 -0.000001052 -0.000003244 0.000003392 22 6 0.000000190 -0.000002533 -0.000001285 23 6 0.000000336 -0.000000409 -0.000001264 24 6 0.000000214 0.000000755 -0.000000418 25 6 -0.000001326 -0.000000690 0.000005024 26 6 0.000000077 0.000000096 -0.000000288 27 6 0.000000085 0.000002679 0.000000090 28 6 -0.000000035 0.000001338 0.000000319 29 6 -0.000000011 0.000003952 0.000000677 30 6 -0.000000067 0.000003292 0.000000788 31 6 -0.000000047 0.000004627 0.000001311 32 1 0.000000634 -0.000002017 -0.000002798 33 1 -0.000000501 -0.000001711 0.000001722 34 1 -0.000000327 -0.000003443 0.000000583 35 1 0.000000814 0.000002344 -0.000002787 36 1 0.000001013 0.000001359 -0.000003698 37 1 0.000001266 0.000000756 -0.000004819 38 1 -0.000000406 0.000001537 0.000001854 39 1 0.000000111 0.000002653 0.000000030 40 1 0.000000359 -0.000003503 -0.000001983 41 1 0.000000274 0.000002670 -0.000000602 42 1 -0.000000885 -0.000004627 0.000002671 43 1 0.000000182 -0.000003497 -0.000001316 44 1 -0.000001569 0.000000374 0.000006157 45 1 0.000000122 -0.000001390 -0.000000726 46 1 0.000000135 0.000003179 0.000000040 47 1 -0.000000028 0.000000840 0.000000350 48 1 -0.000000024 0.000005454 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000035 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= 1.09D-11 DEPred=-2.40D-12 R=-4.55D+00 Trust test=-4.55D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.09039275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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-3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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=-1.200973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591615 2.605003 2 9 0 -3.552943 -0.920460 1.743594 3 9 0 -6.929924 -0.948424 -1.487233 4 8 0 -0.781896 0.294410 -1.226490 5 7 0 -2.161054 1.985835 0.795431 6 7 0 1.557124 -1.052896 0.243442 7 7 0 -1.950190 2.721887 -0.316280 8 7 0 -3.767414 3.465816 0.787337 9 7 0 8.635613 0.817400 -1.739851 10 6 0 -1.499674 -0.194222 -0.122508 11 6 0 -0.867839 -1.558422 0.270552 12 6 0 -1.360722 0.809224 1.041898 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773110 -2.485088 -0.938208 15 6 0 0.485779 -1.379691 0.890912 16 6 0 -3.928624 -0.755500 0.453833 17 6 0 -3.409840 -0.237387 -1.795167 18 6 0 2.648442 -0.944550 1.073025 19 6 0 -5.262025 -0.945826 0.152878 20 6 0 -4.739059 -0.419185 -2.150578 21 6 0 -3.254293 2.433113 1.428329 22 6 0 2.387834 -1.199248 2.391996 23 6 0 -5.642916 -0.770318 -1.165501 24 6 0 3.942550 -0.573192 0.491532 25 6 0 -2.938425 3.596716 -0.272038 26 6 0 5.117091 -0.566010 1.250331 27 6 0 4.007930 -0.215484 -0.858618 28 6 0 6.324077 -0.208065 0.682062 29 6 0 5.210731 0.143269 -1.437237 30 6 0 6.377867 0.149754 -0.668846 31 6 0 7.623597 0.518320 -1.260304 32 1 0 -1.528122 -1.995593 1.020879 33 1 0 -0.314389 1.100777 1.115772 34 1 0 -1.681950 0.381178 1.986600 35 1 0 -0.089569 -2.061807 -1.669583 36 1 0 -1.750883 -2.614198 -1.399431 37 1 0 -0.400404 -3.461567 -0.634111 38 1 0 -1.004129 1.236120 -1.314558 39 1 0 -2.679874 0.031762 -2.543816 40 1 0 -5.973355 -1.216769 0.917391 41 1 0 -5.075835 -0.292627 -3.168446 42 1 0 -3.625307 1.984707 2.334754 43 1 0 3.061754 -1.176702 3.230776 44 1 0 -3.056497 4.353973 -1.028587 45 1 0 5.093236 -0.849737 2.293124 46 1 0 3.098794 -0.222827 -1.441272 47 1 0 7.227962 -0.206447 1.273753 48 1 0 5.254344 0.419892 -2.480742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532008 4.239813 6.277808 0.000000 5 N 4.945822 3.359006 6.046697 2.975090 0.000000 6 N 2.557870 5.327361 8.662339 3.073588 4.833572 7 N 5.861029 4.480914 6.296035 2.843596 1.349866 8 N 7.011085 4.494423 5.887329 4.798608 2.184217 9 N 9.332587 12.795134 15.667415 9.445980 11.151723 10 C 3.792995 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549695 2.879240 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410545 2.824994 14 C 3.953191 4.167445 6.369390 2.794422 4.992099 15 C 1.745063 4.153220 7.799629 2.982114 4.282710 16 C 5.203666 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914637 4.311613 5.638747 19 C 6.511299 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594474 21 C 5.787856 3.381573 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096135 5.037027 5.778076 23 C 7.454660 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607277 11.057440 5.101443 6.625326 25 C 6.977956 4.984505 6.169851 4.057934 2.082963 26 C 4.699758 8.691286 12.360059 6.455464 7.725946 27 C 4.959937 8.027160 10.980391 4.830916 6.755594 28 C 6.070184 9.959412 13.450743 7.374951 8.764901 29 C 6.275320 9.383560 12.189741 5.998236 7.919790 30 C 6.752023 10.275516 13.378081 7.182903 8.855985 31 C 8.175698 11.662270 14.629005 8.408543 10.105397 32 H 2.792024 2.403774 6.047037 3.294182 4.037722 33 H 3.250920 3.868823 7.398659 2.520909 2.072708 34 H 3.180737 2.292146 6.432464 3.337900 2.055079 35 H 4.378750 4.994738 6.932771 2.495477 5.172112 36 H 4.823061 3.999347 5.441045 3.070642 5.113312 37 H 3.908739 4.695659 7.048286 3.821494 5.900650 38 H 5.136575 4.527647 6.317997 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325221 3.903606 40 H 6.927744 2.574646 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422145 42 H 5.646006 2.965586 5.842203 4.860509 2.124513 43 H 2.444681 6.784659 11.051938 6.066715 6.573452 44 H 7.932854 5.979222 6.582492 4.657578 3.120407 45 H 4.431690 8.663913 12.603856 6.943625 7.931473 46 H 4.881840 7.407812 10.055037 3.920895 6.127563 47 H 6.771004 10.814735 14.443659 8.405944 9.653420 48 H 7.094601 9.859506 12.301045 6.166448 8.256731 6 7 8 9 10 6 N 0.000000 7 N 5.183003 0.000000 8 N 7.004661 2.252489 0.000000 9 N 7.585280 10.849555 12.931971 0.000000 10 C 3.196131 2.957060 4.400720 10.313255 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552302 2.418760 3.593668 10.376170 1.543390 13 C 4.629817 3.287481 4.147085 11.734625 1.526369 14 C 2.979507 5.374467 6.881615 10.003655 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497830 4.074248 4.237537 12.850927 2.558710 17 C 5.430627 3.615934 4.528895 12.091674 2.539367 18 C 1.375108 6.043206 7.790774 6.845653 4.381685 19 C 6.820591 4.963918 4.700956 14.136327 3.846561 20 C 6.765710 4.583532 4.966756 13.437994 3.828483 21 C 6.058543 2.197211 1.319333 12.410389 3.519471 22 C 2.308199 6.444262 7.888272 7.757176 4.737671 23 C 7.342040 5.152950 5.027515 14.378008 4.311168 24 C 2.445797 6.799594 8.708882 5.379374 5.489851 25 C 6.488033 1.320565 1.351530 11.993224 4.057533 26 C 3.731522 7.950535 9.767519 4.820270 6.767902 27 C 2.814648 6.664944 8.758831 4.822746 5.556619 28 C 4.861067 8.834297 10.739957 3.501491 7.865024 29 C 4.195752 7.693153 9.828283 3.503690 6.846309 30 C 5.051555 8.723343 10.772348 2.586546 7.903953 31 C 6.444538 9.869361 11.943019 1.159134 9.221517 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983593 2.711940 4.198174 9.398799 2.148316 34 H 3.948008 3.294560 3.911826 10.978562 2.193774 35 H 2.718302 5.308207 7.079379 9.188231 2.805300 36 H 4.009938 5.448554 6.768672 10.943996 2.747712 37 H 3.225479 6.382629 7.832363 10.058918 3.485065 38 H 3.771866 2.024621 4.126166 9.658200 1.926766 39 H 5.186274 3.568070 4.906327 11.371184 2.703085 40 H 7.562352 5.763749 5.177807 14.987352 4.705402 41 H 7.497675 5.195363 5.611246 13.830288 4.698548 42 H 6.360676 3.221403 2.146713 12.972863 3.912056 43 H 3.347149 7.273251 8.611673 7.729908 5.745991 44 H 7.220650 2.096426 2.142850 12.235959 4.891907 45 H 4.092256 8.317171 9.970080 5.620736 7.052052 46 H 2.429820 5.952242 8.106639 5.641594 4.783918 47 H 5.825498 9.764314 11.602604 3.480166 8.838627 48 H 4.822833 7.866980 10.067279 3.484238 7.180192 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858306 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376081 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811212 20 C 4.705961 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367907 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508054 6.981463 5.285541 3.572003 25 C 5.581861 3.462035 4.001978 6.490048 6.151605 26 C 6.145262 6.625464 8.270997 6.570162 4.715964 27 C 5.181856 5.786571 6.988443 5.292993 4.101436 28 C 7.329151 7.760186 9.367132 7.627592 5.958359 29 C 6.539213 7.055041 8.251937 6.554665 5.483143 30 C 7.503372 7.952818 9.363890 7.625708 6.284007 31 C 8.874732 9.279156 10.659613 8.923502 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893526 4.194756 3.000040 35 H 2.150169 4.148588 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687310 3.998955 1.088529 2.728594 38 H 3.215682 2.421215 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879642 40 H 5.157656 5.039497 3.415598 5.665195 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750653 6.231082 5.504986 43 H 4.934606 5.319153 7.125326 5.813646 3.485945 44 H 6.436956 4.441599 4.785248 7.210741 7.007645 45 H 6.334622 6.780213 8.538492 6.894192 4.845173 46 H 4.521984 5.207547 6.144327 4.512487 3.688531 47 H 8.268993 8.651638 10.348435 8.608259 6.854203 48 H 6.997461 7.504643 8.500751 6.866477 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188877 6.810076 4.132190 4.811311 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707100 1.466545 9.218337 9.076055 25 C 4.522076 4.152409 7.324300 5.119997 4.785255 26 C 9.082691 9.060442 2.503789 10.443884 10.427436 27 C 8.062446 7.476691 2.472041 9.353533 8.844233 28 C 10.269841 10.044235 3.769026 11.621621 11.421969 29 C 9.376126 8.636391 3.748345 10.648625 9.991172 30 C 10.406904 9.859903 4.259135 11.720180 11.229660 31 C 11.747965 11.072213 5.686526 13.045308 12.430075 32 H 2.760758 3.816054 4.307098 3.974603 4.780514 33 H 4.116627 4.454892 3.600494 5.440115 5.705876 34 H 2.947704 4.203568 4.620007 4.235613 5.206029 35 H 4.577518 3.790578 4.033220 5.596523 4.954524 36 H 3.410557 2.925402 5.315526 4.185839 3.783054 37 H 4.577637 4.560712 4.306408 5.530250 5.511776 38 H 3.955556 2.861757 4.878232 5.004392 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337454 4.694717 7.037928 4.003430 5.209352 43 H 7.533539 8.247663 2.209210 8.877616 9.507128 44 H 5.391186 4.668306 8.064580 5.860724 5.183910 45 H 9.207922 9.454702 2.733980 10.574559 10.798419 46 H 7.297929 6.518264 2.654316 8.542092 7.872331 47 H 11.200140 11.071678 4.642962 12.561959 12.449132 48 H 9.711857 8.716083 4.613208 10.926809 10.033999 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855571 2.533940 9.729634 0.000000 25 C 2.084465 7.646397 5.213784 8.082016 0.000000 26 C 8.894183 3.025432 11.029766 1.398348 9.194413 27 C 8.061332 3.762844 9.671652 1.398261 7.945363 28 C 9.963830 4.404580 12.121821 2.416876 10.058857 29 C 9.225589 4.943089 10.895418 2.416971 8.927078 30 C 10.118813 5.206623 12.066169 2.792830 9.941444 31 C 11.367659 6.610791 13.329289 4.220241 11.045791 32 H 4.770652 4.224788 4.817997 5.677295 5.910543 33 H 3.242815 3.771057 6.090846 4.616641 3.878311 34 H 2.644687 4.384659 5.191429 5.897546 4.125513 35 H 6.310059 4.835076 5.723784 4.810860 6.487526 36 H 5.977610 5.788435 4.313066 6.336925 6.423140 37 H 6.866265 4.695709 5.916851 5.335825 7.509462 38 H 3.744257 5.583456 5.056318 5.568231 3.225021 39 H 4.677006 7.180479 3.364923 7.309979 4.235177 40 H 4.579956 8.490244 2.155678 9.945889 5.813362 41 H 5.646062 9.351301 2.135780 9.736808 5.299500 42 H 1.077184 6.804315 4.890061 8.198339 3.140979 43 H 7.494800 1.076210 9.760312 2.939980 8.429554 44 H 3.124942 8.495846 5.741661 8.693352 1.076915 45 H 9.011449 2.729676 11.279776 2.155525 9.531976 46 H 7.459916 4.019056 8.763178 2.137852 7.239063 47 H 10.810589 5.065862 13.112110 3.397103 10.963984 48 H 9.577620 5.880652 11.040685 3.397268 9.060466 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801119 6.111396 8.060215 7.485265 8.364350 33 H 5.683068 4.930842 6.780148 6.161301 6.991109 34 H 6.904073 6.389523 8.132988 7.699890 8.489146 35 H 6.154074 4.566845 7.078238 5.745392 6.907982 36 H 7.641033 6.261807 8.679116 7.487931 8.616830 37 H 6.509849 5.479130 7.585264 6.717491 7.680352 38 H 6.877185 5.237917 7.731414 6.311407 7.489393 39 H 8.691694 6.901285 9.567389 7.968600 9.250519 40 H 11.114510 10.187385 12.340976 11.509898 12.527419 41 H 11.112879 9.373156 12.032937 10.440332 11.731624 42 H 9.171240 8.561820 10.321331 9.782350 10.604346 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808529 8.415163 10.570415 9.286769 10.334994 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306420 3.327110 0.000000 34 H 9.856693 2.570082 1.773806 0.000000 35 H 8.143556 3.051623 4.220270 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521309 1.771463 37 H 8.978653 2.481899 4.887174 4.824643 1.768657 38 H 8.657704 4.021543 2.529933 3.476781 3.440754 39 H 10.394501 4.259548 4.486746 4.652162 3.443398 40 H 13.879120 4.514130 6.118355 4.702425 6.482704 41 H 12.867565 5.747766 6.554958 6.208621 5.499040 42 H 11.900108 4.686922 3.637228 2.543453 6.701524 43 H 6.622183 5.159572 4.588954 5.145648 5.893027 44 H 11.350345 6.844942 4.764527 5.173377 7.097589 45 H 4.571778 6.839149 5.867969 6.892913 6.635784 46 H 4.588670 5.532923 4.465447 5.913598 3.687768 47 H 2.665194 8.940581 7.656425 8.957677 8.102583 48 H 2.666931 8.006107 6.664031 8.250504 5.947623 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028819 4.587625 2.402014 0.000000 40 H 5.014952 6.205164 5.974233 4.938198 0.000000 41 H 4.424299 6.190694 4.727871 2.497203 4.284116 42 H 6.213496 6.991142 4.555045 5.339315 4.215649 43 H 6.831302 5.669612 6.558443 8.232411 9.326658 44 H 7.099124 8.263965 3.743661 4.595571 6.582405 45 H 7.974349 6.750588 7.385393 9.197513 11.157812 46 H 5.407381 4.835839 4.356439 5.888414 9.426298 47 H 9.672788 8.510448 8.749153 10.620536 13.244716 48 H 7.710261 7.102953 6.418310 7.943955 11.844289 41 42 43 44 45 41 H 0.000000 42 H 6.129886 0.000000 43 H 10.389995 7.450781 0.000000 44 H 5.499784 4.153195 9.282432 0.000000 45 H 11.556346 9.167812 2.261197 10.224016 0.000000 46 H 8.355392 8.021540 4.768572 7.681472 4.279781 47 H 13.081437 11.122964 4.704106 11.483392 2.451529 48 H 10.377534 10.221832 6.322816 9.308911 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687610941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289281628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2377 707. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000313 -0.000003367 -0.000002089 2 9 0.000000150 -0.000003805 -0.000001368 3 9 0.000000407 -0.000000414 -0.000001645 4 8 -0.000000130 0.000001621 0.000000521 5 7 -0.000000520 -0.000001970 0.000002508 6 7 0.000000495 0.000000253 -0.000001191 7 7 -0.000001193 -0.000000322 0.000003989 8 7 -0.000001500 -0.000002357 0.000004675 9 7 -0.000000227 0.000005659 0.000001852 10 6 0.000000004 -0.000000353 -0.000000140 11 6 0.000000536 -0.000000711 -0.000002157 12 6 -0.000000461 -0.000001950 0.000001254 13 6 0.000000178 -0.000000346 -0.000000673 14 6 0.000000928 0.000001026 -0.000003465 15 6 0.000000335 -0.000001212 -0.000001699 16 6 0.000000218 -0.000002091 -0.000001117 17 6 0.000000156 0.000001307 -0.000000430 18 6 0.000000293 -0.000000507 -0.000000978 19 6 0.000000293 -0.000002151 -0.000001487 20 6 0.000000272 0.000001332 -0.000000751 21 6 -0.000000998 -0.000003257 0.000003580 22 6 0.000000344 -0.000002584 -0.000001580 23 6 0.000000298 -0.000000387 -0.000001445 24 6 0.000000093 0.000000723 -0.000000350 25 6 -0.000001150 -0.000000776 0.000005154 26 6 -0.000000082 0.000000041 -0.000000384 27 6 0.000000026 0.000002676 0.000000260 28 6 -0.000000033 0.000001247 0.000000535 29 6 -0.000000249 0.000003974 0.000000588 30 6 -0.000000140 0.000003268 0.000000813 31 6 0.000000195 0.000004689 0.000001321 32 1 0.000000608 -0.000002039 -0.000002785 33 1 -0.000000556 -0.000001701 0.000001684 34 1 -0.000000279 -0.000003483 0.000000592 35 1 0.000000833 0.000002357 -0.000002801 36 1 0.000001011 0.000001352 -0.000003693 37 1 0.000001276 0.000000757 -0.000004817 38 1 -0.000000389 0.000001457 0.000001862 39 1 0.000000113 0.000002641 0.000000031 40 1 0.000000326 -0.000003501 -0.000001958 41 1 0.000000279 0.000002659 -0.000000584 42 1 -0.000000979 -0.000004718 0.000002877 43 1 0.000000159 -0.000003500 -0.000001353 44 1 -0.000001586 0.000000334 0.000006192 45 1 0.000000144 -0.000001443 -0.000000760 46 1 0.000000171 0.000003232 0.000000039 47 1 0.000000016 0.000000811 0.000000324 48 1 0.000000001 0.000005526 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000073 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= -1.46D-11 DEPred=-1.20D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-8.67322319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91658 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10872 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00001 -0.00001 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00001 -0.00001 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 0.00000 0.00000 -0.00001 -0.00001 1.32970 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 0.00001 -1.01600 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0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.868020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591650 2.605006 2 9 0 -3.552935 -0.920411 1.743613 3 9 0 -6.929936 -0.948411 -1.487192 4 8 0 -0.781896 0.294369 -1.226516 5 7 0 -2.161019 1.985838 0.795389 6 7 0 1.557116 -1.052908 0.243450 7 7 0 -1.950164 2.721864 -0.316341 8 7 0 -3.767366 3.465833 0.787286 9 7 0 8.635581 0.817497 -1.739824 10 6 0 -1.499670 -0.194239 -0.122519 11 6 0 -0.867846 -1.558439 0.270558 12 6 0 -1.360695 0.809225 1.041869 13 6 0 -2.968094 -0.399488 -0.485016 14 6 0 -0.773121 -2.485122 -0.938191 15 6 0 0.485773 -1.379711 0.890919 16 6 0 -3.928622 -0.755476 0.453851 17 6 0 -3.409847 -0.237421 -1.795164 18 6 0 2.648435 -0.944570 1.073032 19 6 0 -5.262027 -0.945793 0.152909 20 6 0 -4.739069 -0.419213 -2.150563 21 6 0 -3.254245 2.433140 1.428294 22 6 0 2.387830 -1.199283 2.392001 23 6 0 -5.642925 -0.770312 -1.165473 24 6 0 3.942538 -0.573194 0.491542 25 6 0 -2.938390 3.596704 -0.272102 26 6 0 5.117098 -0.566115 1.250313 27 6 0 4.007895 -0.215363 -0.858576 28 6 0 6.324079 -0.208146 0.682050 29 6 0 5.210691 0.143416 -1.437190 30 6 0 6.377846 0.149801 -0.668825 31 6 0 7.623570 0.518394 -1.260278 32 1 0 -1.528133 -1.995597 1.020889 33 1 0 -0.314359 1.100769 1.115724 34 1 0 -1.681915 0.381198 1.986582 35 1 0 -0.089575 -2.061855 -1.669568 36 1 0 -1.750894 -2.614229 -1.399415 37 1 0 -0.400425 -3.461600 -0.634081 38 1 0 -1.004125 1.236079 -1.314598 39 1 0 -2.679882 0.031702 -2.543824 40 1 0 -5.973356 -1.216710 0.917432 41 1 0 -5.075851 -0.292675 -3.168432 42 1 0 -3.625250 1.984755 2.334733 43 1 0 3.061752 -1.176736 3.230779 44 1 0 -3.056467 4.353946 -1.028666 45 1 0 5.093260 -0.849949 2.293078 46 1 0 3.098745 -0.222630 -1.441210 47 1 0 7.227979 -0.206608 1.273719 48 1 0 5.254286 0.420137 -2.480670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712895 4.673652 0.000000 4 O 4.532029 4.239813 6.277806 0.000000 5 N 4.945844 3.358995 6.046699 2.975088 0.000000 6 N 2.557870 5.327350 8.662337 3.073585 4.833543 7 N 5.861058 4.480899 6.296026 2.843590 1.349866 8 N 7.011104 4.494406 5.887330 4.798606 2.184217 9 N 9.332586 12.795100 15.667405 9.445952 11.151632 10 C 3.793008 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128366 6.341196 2.383593 3.809153 12 C 3.549716 2.879237 6.364109 2.397009 1.444192 13 C 4.968306 2.362242 4.123332 2.410544 2.824993 14 C 3.953182 4.167464 6.369400 2.794418 4.992098 15 C 1.745062 4.153216 7.799626 2.982123 4.282704 16 C 5.203665 1.353452 3.579491 3.718560 3.279614 17 C 6.194922 3.606923 3.604356 2.740855 3.635026 18 C 2.534962 6.237568 9.914633 4.311618 5.638725 19 C 6.511294 2.334948 2.339200 4.848958 4.315495 20 C 7.345607 4.101551 2.349470 4.125807 4.594480 21 C 5.787872 3.381560 5.783222 4.211278 1.340071 22 C 1.711849 5.982547 10.096130 5.037045 5.778079 23 C 7.454657 3.585159 1.338515 4.976632 4.854380 24 C 3.973770 7.607258 11.057435 5.101438 6.625284 25 C 6.977982 4.984487 6.169843 4.057929 2.082963 26 C 4.699759 8.691280 12.360062 6.455482 7.725957 27 C 4.959933 8.027119 10.980376 4.830870 6.755471 28 C 6.070184 9.959400 13.450744 7.374959 8.764890 29 C 6.275317 9.383516 12.189725 5.998189 7.919661 30 C 6.752022 10.275486 13.378073 7.182884 8.855911 31 C 8.175697 11.662238 14.628997 8.408519 10.105313 32 H 2.792023 2.403783 6.047028 3.294183 4.037724 33 H 3.250955 3.868823 7.398660 2.520904 2.072708 34 H 3.180746 2.292147 6.432472 3.337899 2.055079 35 H 4.378742 4.994753 6.932788 2.495475 5.172109 36 H 4.823053 3.999374 5.441059 3.070634 5.113314 37 H 3.908721 4.695677 7.048293 3.821492 5.900649 38 H 5.136603 4.527641 6.317992 0.971577 2.520434 39 H 6.388167 4.477818 4.487767 2.325219 3.903615 40 H 6.927737 2.574646 2.601778 5.816453 4.980474 41 H 8.293885 5.180879 2.587313 4.749074 5.422153 42 H 5.646013 2.965577 5.842220 4.860510 2.124513 43 H 2.444683 6.784648 11.051933 6.066733 6.573457 44 H 7.932882 5.979202 6.582477 4.657572 3.120406 45 H 4.431692 8.663923 12.603864 6.943663 7.931540 46 H 4.881834 7.407755 10.055014 3.920810 6.127383 47 H 6.771006 10.814732 14.443665 8.405965 9.653440 48 H 7.094597 9.859451 12.301024 6.166378 8.256557 6 7 8 9 10 6 N 0.000000 7 N 5.182980 0.000000 8 N 7.004633 2.252489 0.000000 9 N 7.585279 10.849466 12.931862 0.000000 10 C 3.196120 2.957055 4.400718 10.313224 0.000000 11 C 2.477243 4.453859 5.823877 10.000091 1.553948 12 C 3.552271 2.418759 3.593667 10.376098 1.543390 13 C 4.629810 3.287472 4.147083 11.734601 1.526369 14 C 2.979516 5.374461 6.881616 10.003678 2.537978 15 C 1.293751 4.920791 6.448196 8.841261 2.524754 16 C 5.497823 4.074234 4.237526 12.850901 2.558710 17 C 5.430624 3.615931 4.528903 12.091660 2.539366 18 C 1.375107 6.043195 7.790751 6.845652 4.381679 19 C 6.820585 4.963904 4.700946 14.136306 3.846561 20 C 6.765708 4.583528 4.966764 13.437984 3.828483 21 C 6.058512 2.197211 1.319333 12.410287 3.519471 22 C 2.308199 6.444277 7.888274 7.757174 4.737677 23 C 7.342037 5.152941 5.027515 14.377995 4.311168 24 C 2.445796 6.799561 8.708837 5.379374 5.489837 25 C 6.488009 1.320565 1.351530 11.993123 4.057529 26 C 3.731517 7.950561 9.767534 4.820272 6.767908 27 C 2.814651 6.664818 8.758696 4.822745 5.556572 28 C 4.861063 8.834299 10.739947 3.501493 7.865022 29 C 4.195754 7.693019 9.828136 3.503690 6.846262 30 C 5.051554 8.723274 10.772263 2.586547 7.903927 31 C 6.444537 9.869280 11.942921 1.159134 9.221489 32 H 3.318409 4.921456 5.907279 10.901198 2.133795 33 H 2.983555 2.711940 4.198174 9.398713 2.148314 34 H 3.947973 3.294561 3.911827 10.978487 2.193775 35 H 2.718309 5.308200 7.079380 9.188251 2.805302 36 H 4.009945 5.448545 6.768676 10.944016 2.747713 37 H 3.225496 6.382624 7.832363 10.058963 3.485065 38 H 3.771860 2.024615 4.126163 9.658155 1.926766 39 H 5.186272 3.568072 4.906340 11.371173 2.703085 40 H 7.562346 5.763734 5.177793 14.987329 4.705402 41 H 7.497675 5.195362 5.611259 13.830284 4.698547 42 H 6.360643 3.221403 2.146714 12.972759 3.912058 43 H 3.347148 7.273269 8.611676 7.729905 5.745997 44 H 7.220629 2.096426 2.142850 12.235857 4.891902 45 H 4.092247 8.317256 9.970159 5.620739 7.052077 46 H 2.429827 5.952046 8.106444 5.641594 4.783844 47 H 5.825493 9.764351 11.602632 3.480168 8.838636 48 H 4.822837 7.866789 10.067076 3.484236 7.180129 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888264 3.061559 0.000000 15 C 1.499691 2.867694 3.844897 2.480401 0.000000 16 C 3.169653 3.064034 1.389536 3.858321 4.479685 17 C 3.531865 3.652841 1.392085 3.569157 4.867825 18 C 3.658555 4.376058 5.854060 4.257389 2.213509 19 C 4.438244 4.369295 2.442852 4.869323 5.811209 20 C 4.705957 4.807712 2.431211 4.633203 6.121449 21 C 4.792490 2.524273 3.430221 5.995458 5.367899 22 C 3.902427 4.461883 6.132114 4.768141 2.429738 23 C 5.048238 5.069989 2.784825 5.167902 6.493154 24 C 4.915215 5.508015 6.981453 5.285551 3.572002 25 C 5.581858 3.462034 4.001970 6.490044 6.151603 26 C 6.145257 6.625467 8.271002 6.570146 4.715960 27 C 5.181857 5.786469 6.988410 5.293039 4.101437 28 C 7.329147 7.760172 9.367131 7.627585 5.958357 29 C 6.539214 7.054937 8.251903 6.554709 5.483143 30 C 7.503371 7.952756 9.363872 7.625726 6.284006 31 C 8.874731 9.279089 10.659592 8.923524 7.692764 32 H 1.090909 2.809893 2.624652 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157841 2.616014 34 H 2.714708 1.085759 2.893531 4.194758 3.000025 35 H 2.150168 4.148583 3.528810 1.086877 2.711538 36 H 2.164088 4.222814 2.687523 1.088777 3.431084 37 H 2.158443 4.687310 3.998960 1.088529 2.728595 38 H 3.215684 2.421215 2.687091 3.747316 3.731817 39 H 3.705776 3.898972 2.123131 3.542343 4.879643 40 H 5.157660 5.039498 3.415598 5.665213 6.461239 41 H 5.579975 5.722167 3.413909 5.319237 6.970770 42 H 4.941490 2.860346 3.750660 6.231089 5.504974 43 H 4.934607 5.319155 7.125327 5.813642 3.485946 44 H 6.436951 4.441599 4.785237 7.210735 7.007645 45 H 6.334613 6.780259 8.538510 6.894151 4.845167 46 H 4.521988 5.207399 6.144275 4.512565 3.688534 47 H 8.268988 8.651647 10.348443 8.608239 6.854200 48 H 6.997465 7.504508 8.500703 6.866543 6.111120 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608844 6.740132 0.000000 19 C 1.380129 2.779812 7.963795 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188889 6.810048 4.132190 4.811324 22 C 6.622006 7.215995 1.368383 7.974843 8.487408 23 C 2.358233 2.380572 8.589989 1.383476 1.382255 24 C 7.873361 7.707096 1.466545 9.218326 9.076053 25 C 4.522061 4.152409 7.324286 5.119982 4.785254 26 C 9.082691 9.060450 2.503789 10.443884 10.427443 27 C 8.062412 7.476668 2.472040 9.353507 8.844216 28 C 10.269836 10.044240 3.769025 11.621617 11.421974 29 C 9.376091 8.636368 3.748344 10.648597 9.991155 30 C 10.406883 9.859893 4.259134 11.720163 11.229654 31 C 11.747942 11.072202 5.686526 13.045289 12.430067 32 H 2.760757 3.816043 4.307098 3.974600 4.780503 33 H 4.116627 4.454892 3.600469 5.440116 5.705877 34 H 2.947709 4.203575 4.619974 4.235619 5.206037 35 H 4.577534 3.790585 4.033222 5.596542 4.954536 36 H 3.410580 2.925399 5.315529 4.185862 3.783055 37 H 4.577650 4.560709 4.306416 5.530263 5.511776 38 H 3.955551 2.861754 4.878237 5.004385 4.169968 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627487 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337457 4.694733 7.037894 4.003438 5.209371 43 H 7.533533 8.247667 2.209210 8.877608 9.507129 44 H 5.391168 4.668302 8.064570 5.860704 5.183903 45 H 9.207934 9.454720 2.733978 10.574568 10.798434 46 H 7.297881 6.518225 2.654314 8.542054 7.872303 47 H 11.200143 11.071690 4.642961 12.561961 12.449143 48 H 9.711811 8.716048 4.613207 10.926772 10.033973 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763982 8.793899 0.000000 24 C 7.855523 2.533939 9.729628 0.000000 25 C 2.084465 7.646408 5.213775 8.081979 0.000000 26 C 8.894189 3.025435 11.029769 1.398347 9.194439 27 C 8.061204 3.762839 9.671632 1.398261 7.945230 28 C 9.963812 4.404581 12.121821 2.416876 10.058858 29 C 9.225452 4.943084 10.895398 2.416971 8.926934 30 C 10.118730 5.206621 12.066159 2.792829 9.941367 31 C 11.367565 6.610789 13.329278 4.220241 11.045700 32 H 4.770655 4.224788 4.817988 5.677296 5.910540 33 H 3.242814 3.771067 6.090847 4.616593 3.878311 34 H 2.644687 4.384645 5.191437 5.897498 4.125514 35 H 6.310061 4.835071 5.723800 4.810868 6.487523 36 H 5.977619 5.788432 4.313080 6.336932 6.423135 37 H 6.866268 4.695702 5.916858 5.335846 7.509458 38 H 3.744255 5.583477 5.056313 5.568221 3.225016 39 H 4.677020 7.180487 3.364922 7.309979 4.235184 40 H 4.579951 8.490235 2.155678 9.945876 5.813344 41 H 5.646079 9.351304 2.135780 9.736809 5.299503 42 H 1.077185 6.804301 4.890077 8.198285 3.140979 43 H 7.494796 1.076210 9.760308 2.939978 8.429568 44 H 3.124942 8.495862 5.741646 8.693320 1.076915 45 H 9.011513 2.729683 11.279786 2.155524 9.532066 46 H 7.459734 4.019048 8.763148 2.137852 7.238862 47 H 10.810605 5.065866 13.112116 3.397103 10.964024 48 H 9.577435 5.880647 11.040657 3.397268 9.060259 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801114 6.111402 8.060213 7.485271 8.364351 33 H 5.683075 4.930714 6.780132 6.161174 6.991034 34 H 6.904062 6.389425 8.132962 7.699790 8.489080 35 H 6.154055 4.566892 7.078228 5.745437 6.907999 36 H 7.641018 6.261846 8.679108 7.487970 8.616846 37 H 6.509826 5.479210 7.585257 6.717570 7.680390 38 H 6.877212 5.237842 7.731427 6.311329 7.489360 39 H 8.691706 6.901265 9.567398 7.968579 9.250513 40 H 11.114506 10.187358 12.340969 11.509869 12.527400 41 H 11.112889 9.373145 12.032945 10.440321 11.731623 42 H 9.171235 8.561697 10.321304 9.782218 10.604260 43 H 2.918827 4.306072 4.251702 5.305721 5.288014 44 H 9.808563 8.415029 10.570424 9.286622 10.334919 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389364 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861574 2.142088 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306339 3.327119 0.000000 34 H 9.856621 2.570090 1.773806 0.000000 35 H 8.143576 3.051623 4.220257 4.676697 0.000000 36 H 9.885002 2.508027 4.710707 4.521318 1.771463 37 H 8.978696 2.481898 4.887170 4.824644 1.768657 38 H 8.657664 4.021543 2.529931 3.476781 3.440752 39 H 10.394493 4.259536 4.486746 4.652168 3.443399 40 H 13.879100 4.514130 6.118356 4.702431 6.482724 41 H 12.867563 5.747752 6.554959 6.208629 5.499049 42 H 11.900012 4.686927 3.637227 2.543453 6.701529 43 H 6.622179 5.159573 4.588966 5.145635 5.893022 44 H 11.350255 6.844937 4.764528 5.173377 7.097584 45 H 4.571780 6.839139 5.868032 6.892943 6.635741 46 H 4.588671 5.532932 4.465262 5.913465 3.687856 47 H 2.665195 8.940576 7.656439 8.957673 8.102560 48 H 2.666931 8.006116 6.663866 8.250378 5.947691 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922974 4.784950 0.000000 39 H 3.028802 4.587614 2.402015 0.000000 40 H 5.014979 6.205182 5.974226 4.938198 0.000000 41 H 4.424293 6.190689 4.727868 2.497203 4.284116 42 H 6.213512 6.991147 4.555044 5.339331 4.215652 43 H 6.831299 5.669605 6.558467 8.232419 9.326647 44 H 7.099115 8.263959 3.743656 4.595575 6.582382 45 H 7.974311 6.750523 7.385455 9.197535 11.157818 46 H 5.407447 4.835967 4.356306 5.888375 9.426261 47 H 9.672768 8.510419 8.749187 10.620552 13.244715 48 H 7.710320 7.103065 6.418192 7.943921 11.844252 41 42 43 44 45 41 H 0.000000 42 H 6.129907 0.000000 43 H 10.389998 7.450766 0.000000 44 H 5.499781 4.153195 9.282452 0.000000 45 H 11.556360 9.167862 2.261217 10.224116 0.000000 46 H 8.355370 8.021371 4.768560 7.681267 4.279780 47 H 13.081450 11.122968 4.704114 11.483442 2.451531 48 H 10.377516 10.221658 6.322805 9.308693 4.942440 46 47 48 46 H 0.000000 47 H 4.941829 0.000000 48 H 2.477900 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891821 0.0624341 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3704520820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3306191334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2270 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3409 1540. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 5 cycles NFock= 5 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 0.000000459 -0.000003655 -0.000002034 2 9 0.000000248 -0.000003785 -0.000001404 3 9 0.000000387 -0.000000418 -0.000001678 4 8 0.000000019 0.000001211 0.000000520 5 7 -0.000000974 -0.000001859 0.000003038 6 7 0.000000198 0.000000204 -0.000001255 7 7 -0.000001026 -0.000000096 0.000004035 8 7 -0.000001272 -0.000002427 0.000005009 9 7 -0.000000177 0.000005656 0.000001958 10 6 0.000000133 -0.000000369 -0.000000363 11 6 0.000000497 -0.000000668 -0.000002073 12 6 -0.000000333 -0.000002025 0.000001212 13 6 0.000000091 -0.000000501 -0.000000562 14 6 0.000000939 0.000001101 -0.000003425 15 6 0.000000394 -0.000000916 -0.000001927 16 6 0.000000258 -0.000002076 -0.000001264 17 6 0.000000136 0.000001325 -0.000000415 18 6 0.000000311 -0.000000670 -0.000001016 19 6 0.000000222 -0.000002155 -0.000001628 20 6 0.000000280 0.000001343 -0.000000757 21 6 -0.000001063 -0.000003297 0.000003209 22 6 0.000000123 -0.000002403 -0.000001324 23 6 0.000000357 -0.000000410 -0.000001184 24 6 0.000000132 0.000000731 -0.000000456 25 6 -0.000001414 -0.000000787 0.000004984 26 6 0.000000192 0.000000145 -0.000000327 27 6 0.000000188 0.000002681 0.000000068 28 6 0.000000008 0.000001418 0.000000036 29 6 0.000000228 0.000003964 0.000000794 30 6 0.000000026 0.000003302 0.000000860 31 6 -0.000000540 0.000004479 0.000001401 32 1 0.000000643 -0.000001998 -0.000002806 33 1 -0.000000469 -0.000001751 0.000001760 34 1 -0.000000383 -0.000003427 0.000000603 35 1 0.000000819 0.000002348 -0.000002798 36 1 0.000000998 0.000001367 -0.000003707 37 1 0.000001261 0.000000748 -0.000004816 38 1 -0.000000420 0.000001569 0.000001854 39 1 0.000000109 0.000002654 0.000000032 40 1 0.000000366 -0.000003504 -0.000001979 41 1 0.000000271 0.000002671 -0.000000602 42 1 -0.000000901 -0.000004642 0.000002715 43 1 0.000000175 -0.000003495 -0.000001302 44 1 -0.000001571 0.000000362 0.000006195 45 1 0.000000122 -0.000001381 -0.000000685 46 1 0.000000115 0.000003171 0.000000025 47 1 -0.000000113 0.000000835 0.000000330 48 1 -0.000000047 0.000005430 0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000074 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= 4.73D-11 DEPred=-4.87D-11 R=-9.72D-01 Trust test=-9.72D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-8.02195141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54618 0.45382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 -0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 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-0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64067 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.810710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591636 2.605005 2 9 0 -3.552939 -0.920435 1.743604 3 9 0 -6.929930 -0.948417 -1.487212 4 8 0 -0.781895 0.294387 -1.226503 5 7 0 -2.161035 1.985837 0.795408 6 7 0 1.557119 -1.052902 0.243447 7 7 0 -1.950173 2.721876 -0.316312 8 7 0 -3.767388 3.465826 0.787307 9 7 0 8.635594 0.817454 -1.739837 10 6 0 -1.499672 -0.194232 -0.122513 11 6 0 -0.867843 -1.558431 0.270557 12 6 0 -1.360708 0.809225 1.041883 13 6 0 -2.968094 -0.399484 -0.485017 14 6 0 -0.773116 -2.485107 -0.938197 15 6 0 0.485776 -1.379702 0.890916 16 6 0 -3.928623 -0.755487 0.453842 17 6 0 -3.409843 -0.237405 -1.795165 18 6 0 2.648438 -0.944561 1.073029 19 6 0 -5.262026 -0.945809 0.152894 20 6 0 -4.739064 -0.419200 -2.150570 21 6 0 -3.254268 2.433128 1.428308 22 6 0 2.387832 -1.199268 2.391999 23 6 0 -5.642920 -0.770315 -1.165486 24 6 0 3.942543 -0.573193 0.491537 25 6 0 -2.938403 3.596711 -0.272073 26 6 0 5.117095 -0.566068 1.250320 27 6 0 4.007910 -0.215417 -0.858595 28 6 0 6.324078 -0.208110 0.682054 29 6 0 5.210708 0.143350 -1.437212 30 6 0 6.377855 0.149780 -0.668835 31 6 0 7.623581 0.518361 -1.260291 32 1 0 -1.528128 -1.995595 1.020886 33 1 0 -0.314373 1.100772 1.115748 34 1 0 -1.681933 0.381189 1.986591 35 1 0 -0.089573 -2.061834 -1.669574 36 1 0 -1.750890 -2.614215 -1.399420 37 1 0 -0.400417 -3.461586 -0.634093 38 1 0 -1.004126 1.236097 -1.314579 39 1 0 -2.679877 0.031730 -2.543820 40 1 0 -5.973355 -1.216738 0.917413 41 1 0 -5.075843 -0.292653 -3.168439 42 1 0 -3.625279 1.984733 2.334740 43 1 0 3.061754 -1.176722 3.230778 44 1 0 -3.056476 4.353960 -1.028630 45 1 0 5.093250 -0.849854 2.293098 46 1 0 3.098766 -0.222718 -1.441237 47 1 0 7.227972 -0.206536 1.273733 48 1 0 5.254310 0.420028 -2.480703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532019 4.239812 6.277807 0.000000 5 N 4.945836 3.359001 6.046698 2.975089 0.000000 6 N 2.557870 5.327355 8.662338 3.073585 4.833556 7 N 5.861046 4.480908 6.296033 2.843593 1.349866 8 N 7.011098 4.494416 5.887330 4.798606 2.184217 9 N 9.332586 12.795115 15.667408 9.445963 11.151672 10 C 3.793003 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549709 2.879238 6.364107 2.397010 1.444192 13 C 4.968305 2.362241 4.123332 2.410544 2.824994 14 C 3.953185 4.167454 6.369394 2.794420 4.992098 15 C 1.745062 4.153218 7.799627 2.982118 4.282707 16 C 5.203667 1.353452 3.579491 3.718560 3.279618 17 C 6.194922 3.606923 3.604356 2.740856 3.635024 18 C 2.534962 6.237574 9.914634 4.311615 5.638735 19 C 6.511297 2.334948 2.339200 4.848958 4.315498 20 C 7.345608 4.101551 2.349470 4.125808 4.594478 21 C 5.787868 3.381567 5.783217 4.211278 1.340071 22 C 1.711849 5.982552 10.096133 5.037036 5.778078 23 C 7.454659 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607266 11.057437 5.101439 6.625303 25 C 6.977972 4.984497 6.169849 4.057931 2.082963 26 C 4.699758 8.691283 12.360060 6.455473 7.725953 27 C 4.959935 8.027137 10.980382 4.830889 6.755526 28 C 6.070184 9.959406 13.450743 7.374954 8.764895 29 C 6.275318 9.383535 12.189731 5.998208 7.919718 30 C 6.752022 10.275499 13.378076 7.182891 8.855944 31 C 8.175697 11.662252 14.628999 8.408528 10.105350 32 H 2.792023 2.403778 6.047032 3.294182 4.037723 33 H 3.250940 3.868822 7.398660 2.520907 2.072708 34 H 3.180746 2.292145 6.432467 3.337900 2.055079 35 H 4.378745 4.994745 6.932780 2.495476 5.172111 36 H 4.823056 3.999359 5.441052 3.070638 5.113313 37 H 3.908728 4.695667 7.048289 3.821493 5.900650 38 H 5.136591 4.527644 6.317995 0.971577 2.520435 39 H 6.388166 4.477818 4.487767 2.325220 3.903611 40 H 6.927741 2.574646 2.601779 5.816453 4.980478 41 H 8.293887 5.180879 2.587313 4.749075 5.422149 42 H 5.646014 2.965581 5.842209 4.860509 2.124513 43 H 2.444682 6.784654 11.051936 6.066725 6.573456 44 H 7.932871 5.979214 6.582488 4.657575 3.120406 45 H 4.431691 8.663920 12.603861 6.943645 7.931511 46 H 4.881837 7.407780 10.055023 3.920847 6.127463 47 H 6.771006 10.814734 14.443662 8.405954 9.653431 48 H 7.094599 9.859475 12.301031 6.166407 8.256634 6 7 8 9 10 6 N 0.000000 7 N 5.182989 0.000000 8 N 7.004646 2.252489 0.000000 9 N 7.585279 10.849504 12.931910 0.000000 10 C 3.196125 2.957058 4.400719 10.313237 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553947 12 C 3.552285 2.418760 3.593668 10.376131 1.543390 13 C 4.629813 3.287478 4.147084 11.734611 1.526369 14 C 2.979512 5.374465 6.881615 10.003668 2.537978 15 C 1.293751 4.920791 6.448199 8.841262 2.524754 16 C 5.497826 4.074243 4.237532 12.850912 2.558710 17 C 5.430625 3.615935 4.528898 12.091665 2.539367 18 C 1.375108 6.043199 7.790762 6.845652 4.381681 19 C 6.820587 4.963913 4.700952 14.136314 3.846561 20 C 6.765708 4.583532 4.966760 13.437987 3.828483 21 C 6.058527 2.197211 1.319333 12.410333 3.519470 22 C 2.308199 6.444270 7.888274 7.757175 4.737674 23 C 7.342037 5.152948 5.027515 14.378000 4.311168 24 C 2.445796 6.799574 8.708857 5.379374 5.489843 25 C 6.488018 1.320565 1.351530 11.993166 4.057532 26 C 3.731519 7.950547 9.767527 4.820271 6.767905 27 C 2.814650 6.664872 8.758756 4.822746 5.556593 28 C 4.861064 8.834296 10.739952 3.501492 7.865023 29 C 4.195753 7.693077 9.828201 3.503690 6.846283 30 C 5.051554 8.723302 10.772300 2.586546 7.903938 31 C 6.444537 9.869314 11.942964 1.159134 9.221501 32 H 3.318408 4.921458 5.907280 10.901197 2.133795 33 H 2.983572 2.711940 4.198174 9.398753 2.148315 34 H 3.947990 3.294560 3.911826 10.978523 2.193775 35 H 2.718306 5.308204 7.079379 9.188242 2.805301 36 H 4.009942 5.448550 6.768673 10.944007 2.747712 37 H 3.225489 6.382627 7.832363 10.058943 3.485065 38 H 3.771861 2.024619 4.126164 9.658173 1.926766 39 H 5.186272 3.568073 4.906333 11.371176 2.703085 40 H 7.562348 5.763744 5.177801 14.987339 4.705402 41 H 7.497675 5.195365 5.611251 13.830284 4.698548 42 H 6.360659 3.221403 2.146714 12.972808 3.912056 43 H 3.347148 7.273261 8.611676 7.729906 5.745994 44 H 7.220637 2.096426 2.142850 12.235898 4.891905 45 H 4.092251 8.317216 9.970125 5.620737 7.052066 46 H 2.429823 5.952132 8.106530 5.641595 4.783876 47 H 5.825495 9.764332 11.602620 3.480167 8.838632 48 H 4.822835 7.866872 10.067165 3.484238 7.180157 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888264 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479686 17 C 3.531867 3.652839 1.392085 3.569157 4.867825 18 C 3.658556 4.376070 5.854062 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811210 20 C 4.705959 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367903 22 C 3.902427 4.461884 6.132114 4.768143 2.429738 23 C 5.048238 5.069987 2.784825 5.167897 6.493155 24 C 4.915215 5.508033 6.981457 5.285546 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151604 26 C 6.145259 6.625467 8.270999 6.570153 4.715962 27 C 5.181856 5.786516 6.988424 5.293018 4.101436 28 C 7.329149 7.760179 9.367131 7.627588 5.958358 29 C 6.539213 7.054984 8.251917 6.554690 5.483143 30 C 7.503371 7.952784 9.363879 7.625718 6.284007 31 C 8.874731 9.279120 10.659600 8.923514 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893528 4.194757 3.000033 35 H 2.150169 4.148585 3.528805 1.086877 2.711538 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747317 3.731812 39 H 3.705779 3.898970 2.123131 3.542348 4.879643 40 H 5.157657 5.039497 3.415598 5.665203 6.461240 41 H 5.579978 5.722165 3.413909 5.319237 6.970771 42 H 4.941489 2.860346 3.750655 6.231084 5.504981 43 H 4.934606 5.319155 7.125327 5.813644 3.485945 44 H 6.436954 4.441599 4.785244 7.210738 7.007645 45 H 6.334618 6.780240 8.538502 6.894169 4.845170 46 H 4.521986 5.207466 6.144297 4.512530 3.688532 47 H 8.268990 8.651644 10.348439 8.608248 6.854201 48 H 6.997463 7.504569 8.500723 6.866513 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740132 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188881 6.810062 4.132189 4.811316 22 C 6.622009 7.215994 1.368383 7.974846 8.487407 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873367 7.707097 1.466545 9.218331 9.076053 25 C 4.522070 4.152410 7.324292 5.119991 4.785256 26 C 9.082691 9.060446 2.503789 10.443884 10.427440 27 C 8.062426 7.476677 2.472041 9.353518 8.844223 28 C 10.269838 10.044237 3.769025 11.621619 11.421971 29 C 9.376106 8.636377 3.748344 10.648608 9.991161 30 C 10.406892 9.859897 4.259134 11.720170 11.229655 31 C 11.747952 11.072205 5.686526 13.045297 12.430069 32 H 2.760757 3.816049 4.307098 3.974601 4.780508 33 H 4.116627 4.454893 3.600481 5.440115 5.705877 34 H 2.947705 4.203571 4.619992 4.235615 5.206032 35 H 4.577525 3.790581 4.033221 5.596532 4.954530 36 H 3.410568 2.925400 5.315528 4.185850 3.783054 37 H 4.577643 4.560710 4.306413 5.530256 5.511776 38 H 3.955554 2.861756 4.878234 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858597 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337454 4.694723 7.037912 4.003432 5.209358 43 H 7.533537 8.247665 2.209210 8.877612 9.507128 44 H 5.391180 4.668306 8.064573 5.860717 5.183909 45 H 9.207929 9.454712 2.733979 10.574565 10.798427 46 H 7.297901 6.518241 2.654315 8.542070 7.872314 47 H 11.200141 11.071684 4.642962 12.561960 12.449137 48 H 9.711831 8.716062 4.613208 10.926787 10.033983 21 22 23 24 25 21 C 0.000000 22 C 6.779107 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855546 2.533939 9.729630 0.000000 25 C 2.084465 7.646403 5.213781 8.081994 0.000000 26 C 8.894188 3.025434 11.029768 1.398347 9.194426 27 C 8.061262 3.762841 9.671640 1.398261 7.945288 28 C 9.963822 4.404581 12.121820 2.416876 10.058856 29 C 9.225513 4.943086 10.895406 2.416971 8.926996 30 C 10.118768 5.206622 12.066162 2.792830 9.941399 31 C 11.367608 6.610790 13.329281 4.220241 11.045738 32 H 4.770653 4.224788 4.817992 5.677295 5.910542 33 H 3.242815 3.771063 6.090846 4.616615 3.878311 34 H 2.644687 4.384654 5.191432 5.897522 4.125513 35 H 6.310059 4.835073 5.723792 4.810864 6.487525 36 H 5.977614 5.788433 4.313073 6.336929 6.423138 37 H 6.866266 4.695705 5.916854 5.335837 7.509460 38 H 3.744256 5.583467 5.056316 5.568224 3.225019 39 H 4.677011 7.180484 3.364922 7.309978 4.235181 40 H 4.579953 8.490239 2.155679 9.945882 5.813356 41 H 5.646069 9.351303 2.135780 9.736807 5.299503 42 H 1.077185 6.804311 4.890066 8.198312 3.140979 43 H 7.494801 1.076210 9.760310 2.939979 8.429562 44 H 3.124942 8.495854 5.741656 8.693332 1.076915 45 H 9.011486 2.729680 11.279782 2.155525 9.532024 46 H 7.459815 4.019052 8.763160 2.137852 7.238950 47 H 10.810600 5.065864 13.112113 3.397103 10.964004 48 H 9.577518 5.880649 11.040668 3.397268 9.060349 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801116 6.111399 8.060214 7.485268 8.364350 33 H 5.683073 4.930772 6.780140 6.161232 6.991068 34 H 6.904070 6.389471 8.132976 7.699837 8.489112 35 H 6.154063 4.566871 7.078232 5.745416 6.907991 36 H 7.641024 6.261828 8.679112 7.487953 8.616839 37 H 6.509837 5.479174 7.585260 6.717535 7.680373 38 H 6.877198 5.237873 7.731419 6.311362 7.489373 39 H 8.691700 6.901272 9.567392 7.968587 9.250514 40 H 11.114508 10.187369 12.340972 11.509881 12.527407 41 H 11.112884 9.373148 12.032940 10.440324 11.731622 42 H 9.171241 8.561753 10.321319 9.782278 10.604301 43 H 2.918825 4.306076 4.251701 5.305725 5.288016 44 H 9.808545 8.415086 10.570417 9.286684 10.334949 45 H 1.080966 3.393175 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306376 3.327114 0.000000 34 H 9.856656 2.570086 1.773806 0.000000 35 H 8.143566 3.051623 4.220264 4.676699 0.000000 36 H 9.884994 2.508027 4.710709 4.521313 1.771463 37 H 8.978677 2.481898 4.887172 4.824644 1.768657 38 H 8.657680 4.021543 2.529933 3.476782 3.440753 39 H 10.394495 4.259542 4.486747 4.652164 3.443399 40 H 13.879108 4.514130 6.118355 4.702426 6.482714 41 H 12.867562 5.747759 6.554959 6.208624 5.499044 42 H 11.900057 4.686924 3.637228 2.543453 6.701526 43 H 6.622181 5.159572 4.588960 5.145644 5.893024 44 H 11.350291 6.844940 4.764527 5.173377 7.097587 45 H 4.571779 6.839144 5.868005 6.892932 6.635760 46 H 4.588670 5.532928 4.465346 5.913526 3.687817 47 H 2.665194 8.940579 7.656434 8.957678 8.102570 48 H 2.666931 8.006112 6.663941 8.250436 5.947660 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028810 4.587620 2.402015 0.000000 40 H 5.014965 6.205172 5.974230 4.938198 0.000000 41 H 4.424296 6.190691 4.727870 2.497203 4.284116 42 H 6.213502 6.991144 4.555044 5.339321 4.215648 43 H 6.831300 5.669608 6.558455 8.232415 9.326653 44 H 7.099120 8.263962 3.743658 4.595574 6.582397 45 H 7.974328 6.750552 7.385425 9.197525 11.157816 46 H 5.407417 4.835910 4.356364 5.888391 9.426276 47 H 9.672777 8.510432 8.749170 10.620544 13.244716 48 H 7.710294 7.103015 6.418243 7.943934 11.844267 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.389997 7.450777 0.000000 44 H 5.499785 4.153195 9.282442 0.000000 45 H 11.556353 9.167844 2.261208 10.224069 0.000000 46 H 8.355378 8.021448 4.768566 7.681356 4.279781 47 H 13.081443 11.122969 4.704111 11.483417 2.451530 48 H 10.377522 10.221737 6.322810 9.308787 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891822 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696521889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298192496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1293. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2241 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000329 -0.000003423 -0.000002074 2 9 0.000000163 -0.000003791 -0.000001427 3 9 0.000000420 -0.000000412 -0.000001659 4 8 -0.000000068 0.000001416 0.000000533 5 7 -0.000000869 -0.000002061 0.000003085 6 7 0.000000261 0.000000214 -0.000001193 7 7 -0.000000876 -0.000000251 0.000003776 8 7 -0.000001144 -0.000002622 0.000004861 9 7 -0.000000292 0.000005640 0.000001921 10 6 0.000000079 -0.000000397 -0.000000249 11 6 0.000000541 -0.000000704 -0.000002071 12 6 -0.000000367 -0.000002034 0.000001185 13 6 0.000000131 -0.000000394 -0.000000535 14 6 0.000000929 0.000001041 -0.000003443 15 6 0.000000472 -0.000001104 -0.000001840 16 6 0.000000154 -0.000002108 -0.000001158 17 6 0.000000147 0.000001319 -0.000000444 18 6 0.000000199 -0.000000536 -0.000001076 19 6 0.000000336 -0.000002132 -0.000001555 20 6 0.000000213 0.000001330 -0.000000766 21 6 -0.000001140 -0.000003077 0.000003312 22 6 0.000000248 -0.000002591 -0.000001387 23 6 0.000000321 -0.000000408 -0.000001280 24 6 0.000000104 0.000000740 -0.000000418 25 6 -0.000001658 -0.000000554 0.000005197 26 6 0.000000102 0.000000072 -0.000000302 27 6 0.000000090 0.000002709 0.000000092 28 6 0.000000002 0.000001304 0.000000383 29 6 -0.000000119 0.000003965 0.000000651 30 6 -0.000000153 0.000003263 0.000000830 31 6 0.000000133 0.000004668 0.000001274 32 1 0.000000637 -0.000002009 -0.000002819 33 1 -0.000000502 -0.000001691 0.000001709 34 1 -0.000000314 -0.000003460 0.000000585 35 1 0.000000830 0.000002355 -0.000002805 36 1 0.000001004 0.000001354 -0.000003704 37 1 0.000001267 0.000000761 -0.000004823 38 1 -0.000000411 0.000001538 0.000001863 39 1 0.000000143 0.000002655 0.000000001 40 1 0.000000356 -0.000003495 -0.000001990 41 1 0.000000280 0.000002666 -0.000000603 42 1 -0.000000876 -0.000004652 0.000002706 43 1 0.000000207 -0.000003503 -0.000001289 44 1 -0.000001534 0.000000316 0.000006180 45 1 0.000000123 -0.000001429 -0.000000706 46 1 0.000000141 0.000003204 0.000000048 47 1 -0.000000022 0.000000819 0.000000337 48 1 -0.000000017 0.000005489 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000036 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= -4.05D-11 DEPred=-2.81D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.51349717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 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2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 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D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12927 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13087 D112 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000026 0.000004 NO Predicted change in Energy=-6.640632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591652 2.605005 2 9 0 -3.552935 -0.920414 1.743611 3 9 0 -6.929935 -0.948410 -1.487195 4 8 0 -0.781895 0.294370 -1.226515 5 7 0 -2.161020 1.985838 0.795392 6 7 0 1.557115 -1.052907 0.243449 7 7 0 -1.950164 2.721867 -0.316336 8 7 0 -3.767367 3.465833 0.787292 9 7 0 8.635582 0.817493 -1.739825 10 6 0 -1.499670 -0.194239 -0.122519 11 6 0 -0.867846 -1.558439 0.270558 12 6 0 -1.360696 0.809224 1.041870 13 6 0 -2.968094 -0.399487 -0.485016 14 6 0 -0.773122 -2.485121 -0.938192 15 6 0 0.485773 -1.379711 0.890918 16 6 0 -3.928622 -0.755477 0.453849 17 6 0 -3.409846 -0.237418 -1.795165 18 6 0 2.648435 -0.944569 1.073031 19 6 0 -5.262027 -0.945795 0.152906 20 6 0 -4.739069 -0.419211 -2.150564 21 6 0 -3.254247 2.433138 1.428297 22 6 0 2.387831 -1.199283 2.392000 23 6 0 -5.642924 -0.770311 -1.165475 24 6 0 3.942539 -0.573194 0.491541 25 6 0 -2.938391 3.596707 -0.272096 26 6 0 5.117097 -0.566104 1.250315 27 6 0 4.007897 -0.215374 -0.858580 28 6 0 6.324078 -0.208136 0.682051 29 6 0 5.210693 0.143404 -1.437194 30 6 0 6.377846 0.149800 -0.668827 31 6 0 7.623571 0.518391 -1.260280 32 1 0 -1.528133 -1.995596 1.020889 33 1 0 -0.314360 1.100768 1.115727 34 1 0 -1.681917 0.381196 1.986582 35 1 0 -0.089575 -2.061854 -1.669569 36 1 0 -1.750895 -2.614227 -1.399416 37 1 0 -0.400426 -3.461600 -0.634082 38 1 0 -1.004124 1.236080 -1.314596 39 1 0 -2.679881 0.031706 -2.543824 40 1 0 -5.973355 -1.216713 0.917430 41 1 0 -5.075850 -0.292671 -3.168434 42 1 0 -3.625253 1.984752 2.334735 43 1 0 3.061752 -1.176738 3.230779 44 1 0 -3.056466 4.353950 -1.028658 45 1 0 5.093257 -0.849927 2.293082 46 1 0 3.098748 -0.222649 -1.441215 47 1 0 7.227976 -0.206590 1.273722 48 1 0 5.254290 0.420116 -2.480677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532028 4.239812 6.277806 0.000000 5 N 4.945844 3.358995 6.046699 2.975089 0.000000 6 N 2.557870 5.327350 8.662337 3.073584 4.833543 7 N 5.861058 4.480900 6.296028 2.843593 1.349866 8 N 7.011104 4.494407 5.887332 4.798608 2.184217 9 N 9.332586 12.795101 15.667405 9.445953 11.151636 10 C 3.793008 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128365 6.341196 2.383593 3.809153 12 C 3.549717 2.879237 6.364109 2.397009 1.444192 13 C 4.968306 2.362241 4.123332 2.410544 2.824994 14 C 3.953181 4.167462 6.369399 2.794418 4.992098 15 C 1.745062 4.153216 7.799626 2.982122 4.282705 16 C 5.203666 1.353452 3.579491 3.718560 3.279615 17 C 6.194923 3.606923 3.604356 2.740855 3.635027 18 C 2.534962 6.237568 9.914633 4.311617 5.638726 19 C 6.511295 2.334948 2.339200 4.848958 4.315495 20 C 7.345608 4.101551 2.349470 4.125807 4.594480 21 C 5.787873 3.381561 5.783222 4.211279 1.340071 22 C 1.711849 5.982548 10.096131 5.037044 5.778079 23 C 7.454657 3.585159 1.338515 4.976633 4.854381 24 C 3.973770 7.607258 11.057435 5.101437 6.625285 25 C 6.977982 4.984488 6.169845 4.057932 2.082963 26 C 4.699759 8.691279 12.360061 6.455479 7.725953 27 C 4.959934 8.027121 10.980377 4.830872 6.755479 28 C 6.070185 9.959400 13.450743 7.374957 8.764888 29 C 6.275317 9.383518 12.189726 5.998191 7.919669 30 C 6.752022 10.275487 13.378073 7.182884 8.855914 31 C 8.175697 11.662239 14.628997 8.408519 10.105316 32 H 2.792022 2.403782 6.047028 3.294182 4.037724 33 H 3.250955 3.868823 7.398660 2.520905 2.072708 34 H 3.180748 2.292146 6.432471 3.337899 2.055079 35 H 4.378741 4.994752 6.932788 2.495475 5.172111 36 H 4.823053 3.999371 5.441058 3.070633 5.113314 37 H 3.908720 4.695675 7.048292 3.821492 5.900649 38 H 5.136603 4.527641 6.317992 0.971577 2.520436 39 H 6.388168 4.477818 4.487767 2.325220 3.903616 40 H 6.927738 2.574646 2.601778 5.816453 4.980474 41 H 8.293886 5.180879 2.587313 4.749075 5.422154 42 H 5.646015 2.965577 5.842218 4.860511 2.124512 43 H 2.444682 6.784649 11.051933 6.066733 6.573458 44 H 7.932882 5.979204 6.582480 4.657576 3.120407 45 H 4.431692 8.663921 12.603863 6.943659 7.931531 46 H 4.881835 7.407759 10.055016 3.920816 6.127397 47 H 6.771006 10.814731 14.443664 8.405962 9.653435 48 H 7.094598 9.859454 12.301025 6.166382 8.256569 6 7 8 9 10 6 N 0.000000 7 N 5.182980 0.000000 8 N 7.004633 2.252489 0.000000 9 N 7.585279 10.849470 12.931867 0.000000 10 C 3.196119 2.957057 4.400720 10.313225 0.000000 11 C 2.477243 4.453861 5.823877 10.000092 1.553947 12 C 3.552271 2.418760 3.593668 10.376101 1.543390 13 C 4.629810 3.287474 4.147084 11.734602 1.526369 14 C 2.979516 5.374463 6.881617 10.003678 2.537978 15 C 1.293751 4.920792 6.448196 8.841262 2.524754 16 C 5.497822 4.074236 4.237528 12.850901 2.558710 17 C 5.430624 3.615934 4.528904 12.091660 2.539367 18 C 1.375108 6.043195 7.790752 6.845652 4.381678 19 C 6.820585 4.963906 4.700948 14.136306 3.846561 20 C 6.765708 4.583530 4.966766 13.437984 3.828483 21 C 6.058513 2.197211 1.319333 12.410291 3.519472 22 C 2.308199 6.444277 7.888274 7.757175 4.737676 23 C 7.342036 5.152943 5.027517 14.377995 4.311168 24 C 2.445796 6.799562 8.708838 5.379374 5.489837 25 C 6.488009 1.320565 1.351530 11.993127 4.057531 26 C 3.731518 7.950555 9.767528 4.820271 6.767906 27 C 2.814651 6.664826 8.758705 4.822746 5.556575 28 C 4.861064 8.834295 10.739944 3.501493 7.865021 29 C 4.195754 7.693028 9.828145 3.503690 6.846265 30 C 5.051554 8.723276 10.772266 2.586547 7.903928 31 C 6.444538 9.869283 11.942924 1.159134 9.221489 32 H 3.318408 4.921457 5.907279 10.901198 2.133795 33 H 2.983555 2.711941 4.198174 9.398717 2.148315 34 H 3.947974 3.294561 3.911826 10.978491 2.193775 35 H 2.718309 5.308203 7.079382 9.188251 2.805302 36 H 4.009945 5.448547 6.768676 10.944016 2.747712 37 H 3.225497 6.382626 7.832364 10.058963 3.485065 38 H 3.771858 2.024618 4.126166 9.658156 1.926765 39 H 5.186272 3.568075 4.906342 11.371173 2.703085 40 H 7.562346 5.763736 5.177794 14.987330 4.705402 41 H 7.497675 5.195365 5.611261 13.830284 4.698548 42 H 6.360643 3.221403 2.146714 12.972764 3.912058 43 H 3.347149 7.273269 8.611676 7.729905 5.745997 44 H 7.220629 2.096426 2.142850 12.235860 4.891904 45 H 4.092248 8.317245 9.970149 5.620738 7.052074 46 H 2.429826 5.952062 8.106460 5.641595 4.783849 47 H 5.825494 9.764344 11.602624 3.480168 8.838634 48 H 4.822837 7.866803 10.067090 3.484237 7.180133 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888264 3.061558 0.000000 15 C 1.499691 2.867694 3.844896 2.480401 0.000000 16 C 3.169652 3.064034 1.389536 3.858320 4.479685 17 C 3.531865 3.652841 1.392085 3.569157 4.867825 18 C 3.658555 4.376059 5.854060 4.257389 2.213509 19 C 4.438244 4.369294 2.442852 4.869322 5.811209 20 C 4.705958 4.807712 2.431211 4.633203 6.121449 21 C 4.792490 2.524273 3.430221 5.995458 5.367899 22 C 3.902427 4.461884 6.132114 4.768141 2.429738 23 C 5.048238 5.069988 2.784825 5.167902 6.493154 24 C 4.915215 5.508016 6.981453 5.285551 3.572003 25 C 5.581859 3.462035 4.001973 6.490046 6.151604 26 C 6.145258 6.625464 8.271000 6.570149 4.715961 27 C 5.181857 5.786476 6.988412 5.293035 4.101437 28 C 7.329148 7.760170 9.367130 7.627587 5.958357 29 C 6.539214 7.054944 8.251905 6.554707 5.483143 30 C 7.503371 7.952758 9.363872 7.625726 6.284006 31 C 8.874731 9.279091 10.659592 8.923524 7.692764 32 H 1.090909 2.809892 2.624653 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157841 2.616014 34 H 2.714707 1.085759 2.893531 4.194757 3.000026 35 H 2.150169 4.148583 3.528810 1.086877 2.711538 36 H 2.164088 4.222813 2.687521 1.088777 3.431084 37 H 2.158443 4.687310 3.998959 1.088529 2.728595 38 H 3.215684 2.421215 2.687091 3.747316 3.731816 39 H 3.705776 3.898973 2.123131 3.542344 4.879643 40 H 5.157659 5.039497 3.415598 5.665212 6.461239 41 H 5.579976 5.722167 3.413909 5.319237 6.970770 42 H 4.941489 2.860346 3.750660 6.231088 5.504975 43 H 4.934607 5.319155 7.125328 5.813642 3.485946 44 H 6.436953 4.441599 4.785240 7.210737 7.007646 45 H 6.334615 6.780253 8.538508 6.894156 4.845168 46 H 4.521987 5.207410 6.144279 4.512559 3.688533 47 H 8.268989 8.651643 10.348441 8.608242 6.854200 48 H 6.997465 7.504517 8.500706 6.866538 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608844 6.740132 0.000000 19 C 1.380129 2.779812 7.963795 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188889 6.810049 4.132190 4.811324 22 C 6.622006 7.215995 1.368383 7.974843 8.487408 23 C 2.358232 2.380572 8.589989 1.383476 1.382255 24 C 7.873361 7.707096 1.466545 9.218326 9.076053 25 C 4.522063 4.152412 7.324286 5.119984 4.785256 26 C 9.082690 9.060449 2.503789 10.443883 10.427442 27 C 8.062414 7.476670 2.472041 9.353508 8.844217 28 C 10.269835 10.044239 3.769025 11.621616 11.421973 29 C 9.376093 8.636369 3.748344 10.648598 9.991155 30 C 10.406883 9.859893 4.259134 11.720163 11.229653 31 C 11.747942 11.072201 5.686526 13.045290 12.430067 32 H 2.760757 3.816044 4.307098 3.974600 4.780503 33 H 4.116627 4.454893 3.600469 5.440115 5.705878 34 H 2.947708 4.203574 4.619976 4.235618 5.206036 35 H 4.577533 3.790585 4.033222 5.596540 4.954535 36 H 3.410578 2.925398 5.315529 4.185860 3.783055 37 H 4.577648 4.560709 4.306417 5.530261 5.511775 38 H 3.955551 2.861755 4.878236 5.004386 4.169968 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627487 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337457 4.694732 7.037895 4.003437 5.209369 43 H 7.533534 8.247667 2.209210 8.877609 9.507129 44 H 5.391171 4.668305 8.064570 5.860707 5.183907 45 H 9.207932 9.454718 2.733979 10.574567 10.798432 46 H 7.297884 6.518228 2.654314 8.542056 7.872305 47 H 11.200141 11.071688 4.642962 12.561960 12.449141 48 H 9.711814 8.716050 4.613208 10.926774 10.033975 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763981 8.793899 0.000000 24 C 7.855524 2.533939 9.729628 0.000000 25 C 2.084465 7.646408 5.213777 8.081980 0.000000 26 C 8.894185 3.025435 11.029768 1.398347 9.194433 27 C 8.061213 3.762840 9.671633 1.398261 7.945240 28 C 9.963810 4.404582 12.121820 2.416876 10.058854 29 C 9.225461 4.943085 10.895399 2.416971 8.926943 30 C 10.118734 5.206622 12.066159 2.792829 9.941370 31 C 11.367569 6.610789 13.329278 4.220241 11.045704 32 H 4.770654 4.224788 4.817989 5.677296 5.910541 33 H 3.242814 3.771066 6.090847 4.616594 3.878311 34 H 2.644687 4.384646 5.191436 5.897500 4.125514 35 H 6.310061 4.835071 5.723799 4.810868 6.487526 36 H 5.977618 5.788432 4.313079 6.336932 6.423137 37 H 6.866268 4.695703 5.916857 5.335846 7.509460 38 H 3.744257 5.583476 5.056313 5.568220 3.225019 39 H 4.677020 7.180487 3.364923 7.309979 4.235187 40 H 4.579951 8.490235 2.155678 9.945876 5.813346 41 H 5.646079 9.351304 2.135780 9.736808 5.299506 42 H 1.077184 6.804302 4.890075 8.198287 3.140979 43 H 7.494797 1.076210 9.760308 2.939978 8.429568 44 H 3.124942 8.495862 5.741649 8.693320 1.076914 45 H 9.011504 2.729683 11.279785 2.155524 9.532054 46 H 7.459749 4.019049 8.763150 2.137852 7.238878 47 H 10.810599 5.065866 13.112114 3.397103 10.964016 48 H 9.577449 5.880648 11.040659 3.397269 9.060274 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801115 6.111401 8.060213 7.485270 8.364351 33 H 5.683071 4.930722 6.780130 6.161182 6.991037 34 H 6.904061 6.389431 8.132962 7.699796 8.489083 35 H 6.154058 4.566889 7.078230 5.745434 6.907998 36 H 7.641020 6.261843 8.679110 7.487967 8.616846 37 H 6.509832 5.479205 7.585261 6.717566 7.680390 38 H 6.877208 5.237846 7.731423 6.311333 7.489360 39 H 8.691705 6.901266 9.567396 7.968580 9.250513 40 H 11.114506 10.187359 12.340968 11.509870 12.527400 41 H 11.112887 9.373145 12.032943 10.440322 11.731623 42 H 9.171232 8.561705 10.321303 9.782226 10.604264 43 H 2.918827 4.306073 4.251702 5.305723 5.288015 44 H 9.808556 8.415039 10.570419 9.286631 10.334922 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389364 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861574 2.142088 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306342 3.327118 0.000000 34 H 9.856625 2.570089 1.773806 0.000000 35 H 8.143575 3.051623 4.220258 4.676697 0.000000 36 H 9.885002 2.508027 4.710707 4.521316 1.771463 37 H 8.978696 2.481898 4.887171 4.824643 1.768657 38 H 8.657665 4.021543 2.529932 3.476782 3.440752 39 H 10.394492 4.259537 4.486747 4.652167 3.443399 40 H 13.879100 4.514130 6.118355 4.702430 6.482723 41 H 12.867563 5.747754 6.554959 6.208629 5.499049 42 H 11.900016 4.686925 3.637227 2.543453 6.701528 43 H 6.622180 5.159573 4.588966 5.145637 5.893022 44 H 11.350258 6.844938 4.764528 5.173377 7.097588 45 H 4.571780 6.839141 5.868024 6.892938 6.635746 46 H 4.588671 5.532931 4.465276 5.913475 3.687849 47 H 2.665195 8.940577 7.656434 8.957671 8.102563 48 H 2.666931 8.006116 6.663877 8.250387 5.947686 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922974 4.784950 0.000000 39 H 3.028803 4.587615 2.402015 0.000000 40 H 5.014977 6.205179 5.974227 4.938198 0.000000 41 H 4.424293 6.190689 4.727869 2.497203 4.284116 42 H 6.213510 6.991146 4.555046 5.339331 4.215651 43 H 6.831299 5.669605 6.558466 8.232419 9.326647 44 H 7.099117 8.263961 3.743659 4.595578 6.582384 45 H 7.974315 6.750532 7.385448 9.197533 11.157816 46 H 5.407442 4.835957 4.356316 5.888378 9.426263 47 H 9.672771 8.510425 8.749181 10.620550 13.244714 48 H 7.710316 7.103058 6.418200 7.943923 11.844254 41 42 43 44 45 41 H 0.000000 42 H 6.129906 0.000000 43 H 10.389998 7.450768 0.000000 44 H 5.499785 4.153195 9.282451 0.000000 45 H 11.556359 9.167854 2.261215 10.224103 0.000000 46 H 8.355372 8.021384 4.768562 7.681284 4.279781 47 H 13.081449 11.122963 4.704113 11.483433 2.451531 48 H 10.377517 10.221670 6.322807 9.308709 4.942440 46 47 48 46 H 0.000000 47 H 4.941829 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891820 0.0624341 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3702714890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3304385450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2587 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000472 -0.000003560 -0.000002017 2 9 0.000000219 -0.000003797 -0.000001365 3 9 0.000000367 -0.000000420 -0.000001677 4 8 -0.000000062 0.000001411 0.000000523 5 7 -0.000000965 -0.000001766 0.000002794 6 7 0.000000351 0.000000224 -0.000001317 7 7 -0.000001107 -0.000000215 0.000004064 8 7 -0.000001543 -0.000002435 0.000004987 9 7 -0.000000197 0.000005644 0.000001920 10 6 0.000000044 -0.000000357 -0.000000283 11 6 0.000000436 -0.000000688 -0.000002175 12 6 -0.000000417 -0.000001945 0.000001251 13 6 0.000000094 -0.000000450 -0.000000666 14 6 0.000000933 0.000001076 -0.000003445 15 6 0.000000379 -0.000001010 -0.000001822 16 6 0.000000300 -0.000002056 -0.000001280 17 6 0.000000206 0.000001325 -0.000000341 18 6 0.000000264 -0.000000626 -0.000000935 19 6 0.000000225 -0.000002166 -0.000001574 20 6 0.000000317 0.000001349 -0.000000761 21 6 -0.000000853 -0.000003456 0.000003418 22 6 0.000000175 -0.000002474 -0.000001349 23 6 0.000000338 -0.000000411 -0.000001249 24 6 0.000000207 0.000000742 -0.000000406 25 6 -0.000001054 -0.000000810 0.000004919 26 6 0.000000116 0.000000121 -0.000000318 27 6 0.000000129 0.000002678 0.000000084 28 6 -0.000000030 0.000001409 0.000000073 29 6 0.000000233 0.000003956 0.000000796 30 6 0.000000038 0.000003316 0.000000777 31 6 -0.000000484 0.000004500 0.000001473 32 1 0.000000635 -0.000002021 -0.000002781 33 1 -0.000000513 -0.000001741 0.000001730 34 1 -0.000000336 -0.000003453 0.000000596 35 1 0.000000817 0.000002350 -0.000002789 36 1 0.000001019 0.000001365 -0.000003692 37 1 0.000001268 0.000000746 -0.000004816 38 1 -0.000000388 0.000001508 0.000001854 39 1 0.000000076 0.000002645 0.000000053 40 1 0.000000348 -0.000003511 -0.000001967 41 1 0.000000263 0.000002674 -0.000000606 42 1 -0.000000950 -0.000004646 0.000002762 43 1 0.000000139 -0.000003494 -0.000001371 44 1 -0.000001603 0.000000407 0.000006159 45 1 0.000000114 -0.000001379 -0.000000727 46 1 0.000000117 0.000003169 0.000000029 47 1 -0.000000090 0.000000838 0.000000343 48 1 -0.000000050 0.000005433 0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001975 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 0.000000056 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= -1.18D-11 DEPred=-6.64D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.64846741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93653 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10872 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D5 -2.87138 0.00000 0.00000 0.00001 0.00001 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32970 0.00000 0.00000 0.00001 0.00001 1.32971 D8 3.02545 0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 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-3.13761 -0.00000 0.00000 -0.00001 -0.00001 -3.13761 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12927 -0.00000 0.00000 -0.00001 -0.00001 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13087 -0.00000 0.00000 0.00001 0.00001 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13723 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.231222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591622 2.605003 2 9 0 -3.552942 -0.920458 1.743595 3 9 0 -6.929924 -0.948424 -1.487230 4 8 0 -0.781895 0.294406 -1.226491 5 7 0 -2.161051 1.985836 0.795427 6 7 0 1.557123 -1.052896 0.243444 7 7 0 -1.950184 2.721887 -0.316285 8 7 0 -3.767409 3.465819 0.787329 9 7 0 8.635609 0.817410 -1.739850 10 6 0 -1.499674 -0.194224 -0.122508 11 6 0 -0.867840 -1.558423 0.270554 12 6 0 -1.360721 0.809225 1.041896 13 6 0 -2.968094 -0.399481 -0.485019 14 6 0 -0.773111 -2.485092 -0.938205 15 6 0 0.485779 -1.379692 0.890914 16 6 0 -3.928623 -0.755499 0.453834 17 6 0 -3.409840 -0.237390 -1.795166 18 6 0 2.648441 -0.944552 1.073026 19 6 0 -5.262025 -0.945825 0.152880 20 6 0 -4.739059 -0.419188 -2.150576 21 6 0 -3.254290 2.433116 1.428323 22 6 0 2.387834 -1.199253 2.391997 23 6 0 -5.642917 -0.770318 -1.165499 24 6 0 3.942548 -0.573192 0.491533 25 6 0 -2.938418 3.596718 -0.272045 26 6 0 5.117092 -0.566020 1.250328 27 6 0 4.007925 -0.215471 -0.858614 28 6 0 6.324077 -0.208074 0.682059 29 6 0 5.210726 0.143284 -1.437233 30 6 0 6.377864 0.149759 -0.668845 31 6 0 7.623593 0.518327 -1.260303 32 1 0 -1.528123 -1.995593 1.020882 33 1 0 -0.314387 1.100775 1.115771 34 1 0 -1.681950 0.381180 1.986598 35 1 0 -0.089570 -2.061813 -1.669580 36 1 0 -1.750884 -2.614201 -1.399427 37 1 0 -0.400407 -3.461571 -0.634106 38 1 0 -1.004127 1.236116 -1.314560 39 1 0 -2.679874 0.031757 -2.543816 40 1 0 -5.973354 -1.216766 0.917395 41 1 0 -5.075836 -0.292631 -3.168445 42 1 0 -3.625306 1.984711 2.334748 43 1 0 3.061755 -1.176708 3.230776 44 1 0 -3.056488 4.353974 -1.028594 45 1 0 5.093239 -0.849758 2.293118 46 1 0 3.098788 -0.222806 -1.441265 47 1 0 7.227964 -0.206464 1.273748 48 1 0 5.254336 0.419918 -2.480735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712902 4.673652 0.000000 4 O 4.532011 4.239813 6.277808 0.000000 5 N 4.945828 3.359007 6.046698 2.975090 0.000000 6 N 2.557870 5.327360 8.662339 3.073587 4.833569 7 N 5.861035 4.480916 6.296039 2.843596 1.349866 8 N 7.011091 4.494426 5.887330 4.798607 2.184217 9 N 9.332587 12.795130 15.667412 9.445976 11.151713 10 C 3.792998 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128358 6.341196 2.383591 3.809154 12 C 3.549701 2.879239 6.364105 2.397011 1.444192 13 C 4.968304 2.362241 4.123332 2.410545 2.824995 14 C 3.953189 4.167444 6.369389 2.794421 4.992098 15 C 1.745063 4.153219 7.799629 2.982114 4.282710 16 C 5.203668 1.353452 3.579491 3.718561 3.279621 17 C 6.194921 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237580 9.914636 4.311613 5.638746 19 C 6.511300 2.334948 2.339200 4.848959 4.315500 20 C 7.345609 4.101550 2.349470 4.125808 4.594475 21 C 5.787863 3.381575 5.783212 4.211278 1.340071 22 C 1.711849 5.982556 10.096135 5.037029 5.778078 23 C 7.454661 3.585159 1.338515 4.976634 4.854380 24 C 3.973770 7.607275 11.057439 5.101441 6.625322 25 C 6.977962 4.984508 6.169855 4.057933 2.082963 26 C 4.699758 8.691286 12.360060 6.455465 7.725948 27 C 4.959937 8.027155 10.980389 4.830910 6.755581 28 C 6.070184 9.959411 13.450743 7.374950 8.764901 29 C 6.275320 9.383554 12.189738 5.998229 7.919776 30 C 6.752023 10.275512 13.378079 7.182900 8.855978 31 C 8.175698 11.662267 14.629003 8.408539 10.105388 32 H 2.792024 2.403773 6.047036 3.294182 4.037722 33 H 3.250925 3.868822 7.398659 2.520910 2.072708 34 H 3.180744 2.292144 6.432462 3.337900 2.055078 35 H 4.378748 4.994737 6.932772 2.495477 5.172112 36 H 4.823059 3.999346 5.441045 3.070642 5.113312 37 H 3.908735 4.695657 7.048285 3.821493 5.900650 38 H 5.136579 4.527647 6.317999 0.971577 2.520436 39 H 6.388164 4.477818 4.487767 2.325221 3.903606 40 H 6.927744 2.574646 2.601779 5.816454 4.980481 41 H 8.293887 5.180879 2.587313 4.749076 5.422146 42 H 5.646013 2.965586 5.842199 4.860508 2.124513 43 H 2.444681 6.784659 11.051939 6.066717 6.573455 44 H 7.932860 5.979225 6.582498 4.657578 3.120407 45 H 4.431691 8.663915 12.603858 6.943628 7.931481 46 H 4.881839 7.407805 10.055034 3.920885 6.127544 47 H 6.771005 10.814735 14.443660 8.405945 9.653423 48 H 7.094600 9.859499 12.301041 6.166439 8.256713 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004658 2.252489 0.000000 9 N 7.585280 10.849543 12.931959 0.000000 10 C 3.196130 2.957061 4.400720 10.313252 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553947 12 C 3.552299 2.418760 3.593668 10.376164 1.543391 13 C 4.629816 3.287484 4.147085 11.734622 1.526369 14 C 2.979508 5.374468 6.881615 10.003658 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497829 4.074251 4.237539 12.850923 2.558710 17 C 5.430626 3.615937 4.528895 12.091671 2.539367 18 C 1.375108 6.043204 7.790772 6.845653 4.381684 19 C 6.820590 4.963921 4.700957 14.136324 3.846561 20 C 6.765709 4.583536 4.966756 13.437992 3.828483 21 C 6.058540 2.197211 1.319333 12.410380 3.519470 22 C 2.308199 6.444263 7.888275 7.757176 4.737673 23 C 7.342039 5.152954 5.027516 14.378006 4.311168 24 C 2.445796 6.799589 8.708878 5.379374 5.489850 25 C 6.488029 1.320565 1.351530 11.993210 4.057534 26 C 3.731521 7.950535 9.767521 4.820270 6.767903 27 C 2.814648 6.664928 8.758816 4.822746 5.556614 28 C 4.861066 8.834294 10.739957 3.501491 7.865024 29 C 4.195752 7.693136 9.828266 3.503691 6.846304 30 C 5.051554 8.723333 10.772338 2.586546 7.903950 31 C 6.444537 9.869349 11.943008 1.159134 9.221514 32 H 3.318407 4.921459 5.907281 10.901196 2.133795 33 H 2.983589 2.711939 4.198174 9.398793 2.148316 34 H 3.948007 3.294560 3.911826 10.978558 2.193774 35 H 2.718303 5.308208 7.079379 9.188233 2.805300 36 H 4.009939 5.448555 6.768672 10.943998 2.747712 37 H 3.225482 6.382630 7.832363 10.058923 3.485065 38 H 3.771863 2.024621 4.126165 9.658193 1.926766 39 H 5.186273 3.568072 4.906326 11.371182 2.703085 40 H 7.562351 5.763753 5.177809 14.987349 4.705402 41 H 7.497675 5.195367 5.611245 13.830286 4.698548 42 H 6.360674 3.221403 2.146714 12.972856 3.912055 43 H 3.347148 7.273253 8.611677 7.729908 5.745992 44 H 7.220646 2.096426 2.142850 12.235943 4.891908 45 H 4.092255 8.317177 9.970090 5.620735 7.052055 46 H 2.429820 5.952219 8.106618 5.641595 4.783909 47 H 5.825497 9.764315 11.602608 3.480166 8.838628 48 H 4.822833 7.866957 10.067256 3.484239 7.180185 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858305 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376081 5.854065 4.257386 2.213509 19 C 4.438241 4.369293 2.442852 4.869308 5.811212 20 C 4.705961 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430217 5.995454 5.367907 22 C 3.902427 4.461885 6.132114 4.768144 2.429738 23 C 5.048239 5.069985 2.784825 5.167893 6.493156 24 C 4.915216 5.508052 6.981461 5.285542 3.572003 25 C 5.581862 3.462035 4.001980 6.490048 6.151605 26 C 6.145261 6.625466 8.270998 6.570161 4.715963 27 C 5.181856 5.786562 6.988439 5.292997 4.101436 28 C 7.329151 7.760186 9.367131 7.627591 5.958359 29 C 6.539213 7.055031 8.251933 6.554670 5.483142 30 C 7.503372 7.952813 9.363888 7.625710 6.284007 31 C 8.874731 9.279151 10.659610 8.923504 7.692764 32 H 1.090909 2.809887 2.624657 2.155846 2.109982 33 H 2.844650 1.088702 3.443175 4.157846 2.616017 34 H 2.714709 1.085759 2.893525 4.194756 3.000041 35 H 2.150169 4.148588 3.528800 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687310 3.998954 1.088529 2.728595 38 H 3.215682 2.421215 2.687096 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157655 5.039497 3.415598 5.665194 6.461242 41 H 5.579980 5.722162 3.413908 5.319238 6.970771 42 H 4.941489 2.860346 3.750651 6.231081 5.504987 43 H 4.934606 5.319155 7.125327 5.813645 3.485945 44 H 6.436956 4.441599 4.785251 7.210742 7.007645 45 H 6.334622 6.780219 8.538494 6.894188 4.845173 46 H 4.521983 5.207532 6.144321 4.512495 3.688531 47 H 8.268992 8.651641 10.348435 8.608257 6.854203 48 H 6.997461 7.504630 8.500744 6.866484 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188875 6.810075 4.132190 4.811309 22 C 6.622011 7.215993 1.368383 7.974849 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873373 7.707099 1.466545 9.218336 9.076055 25 C 4.522079 4.152411 7.324298 5.120000 4.785258 26 C 9.082691 9.060443 2.503789 10.443885 10.427437 27 C 8.062441 7.476688 2.472041 9.353530 8.844230 28 C 10.269841 10.044235 3.769026 11.621621 11.421969 29 C 9.376121 8.636387 3.748345 10.648621 9.991169 30 C 10.406901 9.859901 4.259135 11.720178 11.229658 31 C 11.747962 11.072211 5.686526 13.045305 12.430072 32 H 2.760757 3.816054 4.307098 3.974603 4.780514 33 H 4.116627 4.454893 3.600492 5.440115 5.705877 34 H 2.947702 4.203567 4.620008 4.235611 5.206027 35 H 4.577518 3.790578 4.033220 5.596524 4.954525 36 H 3.410557 2.925402 5.315526 4.185839 3.783053 37 H 4.577636 4.560712 4.306409 5.530249 5.511776 38 H 3.955557 2.861758 4.878231 5.004393 4.169973 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858597 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337452 4.694714 7.037928 4.003427 5.209348 43 H 7.533539 8.247664 2.209210 8.877616 9.507128 44 H 5.391190 4.668309 8.064577 5.860729 5.183914 45 H 9.207924 9.454704 2.733980 10.574561 10.798421 46 H 7.297923 6.518259 2.654315 8.542087 7.872327 47 H 11.200141 11.071679 4.642962 12.561960 12.449132 48 H 9.711851 8.716078 4.613208 10.926804 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763973 8.793902 0.000000 24 C 7.855568 2.533940 9.729633 0.000000 25 C 2.084465 7.646398 5.213787 8.082010 0.000000 26 C 8.894186 3.025432 11.029767 1.398347 9.194414 27 C 8.061320 3.762843 9.671649 1.398261 7.945346 28 C 9.963830 4.404581 12.121820 2.416876 10.058855 29 C 9.225575 4.943088 10.895415 2.416971 8.927060 30 C 10.118806 5.206623 12.066167 2.792830 9.941433 31 C 11.367651 6.610791 13.329287 4.220241 11.045778 32 H 4.770652 4.224788 4.817996 5.677295 5.910544 33 H 3.242815 3.771059 6.090846 4.616637 3.878311 34 H 2.644686 4.384662 5.191428 5.897544 4.125513 35 H 6.310058 4.835075 5.723784 4.810861 6.487526 36 H 5.977609 5.788434 4.313066 6.336926 6.423141 37 H 6.866265 4.695708 5.916851 5.335828 7.509462 38 H 3.744256 5.583457 5.056320 5.568228 3.225021 39 H 4.677004 7.180481 3.364923 7.309979 4.235178 40 H 4.579956 8.490243 2.155679 9.945887 5.813366 41 H 5.646060 9.351302 2.135780 9.736807 5.299502 42 H 1.077185 6.804319 4.890057 8.198337 3.140979 43 H 7.494805 1.076210 9.760312 2.939980 8.429556 44 H 3.124942 8.495847 5.741666 8.693345 1.076915 45 H 9.011458 2.729677 11.279778 2.155525 9.531984 46 H 7.459897 4.019055 8.763174 2.137852 7.239039 47 H 10.810594 5.065863 13.112110 3.397103 10.963986 48 H 9.577600 5.880652 11.040680 3.397268 9.060441 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111396 8.060215 7.485266 8.364350 33 H 5.683070 4.930830 6.780148 6.161290 6.991103 34 H 6.904076 6.389516 8.132989 7.699883 8.489143 35 H 6.154072 4.566850 7.078236 5.745396 6.907983 36 H 7.641031 6.261811 8.679115 7.487935 8.616831 37 H 6.509847 5.479139 7.585264 6.717500 7.680356 38 H 6.877185 5.237906 7.731413 6.311396 7.489387 39 H 8.691695 6.901282 9.567389 7.968596 9.250517 40 H 11.114510 10.187381 12.340975 11.509894 12.527416 41 H 11.112880 9.373153 12.032936 10.440329 11.731623 42 H 9.171245 8.561810 10.321333 9.782339 10.604341 43 H 2.918823 4.306080 4.251700 5.305729 5.288018 44 H 9.808529 8.415145 10.570412 9.286749 10.334982 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306414 3.327109 0.000000 34 H 9.856689 2.570082 1.773806 0.000000 35 H 8.143557 3.051623 4.220270 4.676700 0.000000 36 H 9.884985 2.508026 4.710710 4.521309 1.771463 37 H 8.978658 2.481898 4.887174 4.824643 1.768657 38 H 8.657697 4.021543 2.529934 3.476782 3.440754 39 H 10.394498 4.259548 4.486747 4.652161 3.443399 40 H 13.879118 4.514129 6.118354 4.702423 6.482704 41 H 12.867563 5.747766 6.554958 6.208619 5.499041 42 H 11.900102 4.686922 3.637228 2.543452 6.701523 43 H 6.622183 5.159572 4.588956 5.145652 5.893026 44 H 11.350331 6.844943 4.764527 5.173377 7.097590 45 H 4.571778 6.839149 5.867977 6.892921 6.635779 46 H 4.588670 5.532924 4.465430 5.913587 3.687777 47 H 2.665194 8.940581 7.656429 8.957681 8.102580 48 H 2.666931 8.006108 6.664016 8.250493 5.947629 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028819 4.587625 2.402016 0.000000 40 H 5.014952 6.205163 5.974234 4.938198 0.000000 41 H 4.424298 6.190694 4.727872 2.497203 4.284116 42 H 6.213494 6.991141 4.555044 5.339312 4.215646 43 H 6.831301 5.669610 6.558445 8.232412 9.326658 44 H 7.099125 8.263965 3.743661 4.595573 6.582410 45 H 7.974345 6.750582 7.385397 9.197516 11.157813 46 H 5.407388 4.835852 4.356423 5.888409 9.426293 47 H 9.672786 8.510445 8.749154 10.620537 13.244716 48 H 7.710267 7.102965 6.418294 7.943950 11.844283 41 42 43 44 45 41 H 0.000000 42 H 6.129882 0.000000 43 H 10.389996 7.450787 0.000000 44 H 5.499788 4.153195 9.282434 0.000000 45 H 11.556347 9.167823 2.261200 10.224023 0.000000 46 H 8.355388 8.021524 4.768571 7.681447 4.279781 47 H 13.081438 11.122969 4.704108 11.483393 2.451529 48 H 10.377530 10.221815 6.322815 9.308883 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3688101424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289772130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2889 1142. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000279 -0.000003243 -0.000002121 2 9 0.000000103 -0.000003806 -0.000001419 3 9 0.000000418 -0.000000416 -0.000001643 4 8 -0.000000156 0.000001666 0.000000546 5 7 -0.000000703 -0.000001990 0.000002737 6 7 0.000000354 0.000000240 -0.000001222 7 7 -0.000000972 -0.000000443 0.000003889 8 7 -0.000001387 -0.000002553 0.000004788 9 7 -0.000000220 0.000005661 0.000001816 10 6 -0.000000022 -0.000000390 -0.000000124 11 6 0.000000536 -0.000000731 -0.000002112 12 6 -0.000000449 -0.000001939 0.000001210 13 6 0.000000151 -0.000000322 -0.000000613 14 6 0.000000927 0.000000998 -0.000003471 15 6 0.000000450 -0.000001284 -0.000001695 16 6 0.000000156 -0.000002111 -0.000001117 17 6 0.000000186 0.000001307 -0.000000390 18 6 0.000000134 -0.000000465 -0.000001026 19 6 0.000000409 -0.000002138 -0.000001448 20 6 0.000000211 0.000001331 -0.000000770 21 6 -0.000000986 -0.000003214 0.000003525 22 6 0.000000327 -0.000002710 -0.000001458 23 6 0.000000294 -0.000000395 -0.000001435 24 6 0.000000117 0.000000753 -0.000000389 25 6 -0.000001389 -0.000000571 0.000005157 26 6 0.000000109 0.000000057 -0.000000293 27 6 0.000000074 0.000002738 0.000000051 28 6 0.000000026 0.000001318 0.000000356 29 6 -0.000000099 0.000003953 0.000000677 30 6 -0.000000058 0.000003290 0.000000710 31 6 -0.000000057 0.000004617 0.000001517 32 1 0.000000632 -0.000002031 -0.000002815 33 1 -0.000000561 -0.000001679 0.000001671 34 1 -0.000000243 -0.000003486 0.000000562 35 1 0.000000838 0.000002357 -0.000002804 36 1 0.000001019 0.000001347 -0.000003693 37 1 0.000001276 0.000000775 -0.000004824 38 1 -0.000000387 0.000001453 0.000001858 39 1 0.000000135 0.000002659 0.000000000 40 1 0.000000330 -0.000003499 -0.000001986 41 1 0.000000281 0.000002664 -0.000000593 42 1 -0.000000922 -0.000004663 0.000002745 43 1 0.000000212 -0.000003502 -0.000001308 44 1 -0.000001559 0.000000330 0.000006176 45 1 0.000000106 -0.000001435 -0.000000723 46 1 0.000000154 0.000003201 0.000000062 47 1 -0.000000045 0.000000826 0.000000332 48 1 -0.000000030 0.000005477 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000049 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.82D-11 DEPred=-3.23D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.56439721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93653 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 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 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.086861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591636 2.605003 2 9 0 -3.552938 -0.920434 1.743604 3 9 0 -6.929932 -0.948415 -1.487208 4 8 0 -0.781897 0.294386 -1.226506 5 7 0 -2.161033 1.985836 0.795407 6 7 0 1.557119 -1.052903 0.243445 7 7 0 -1.950176 2.721873 -0.316315 8 7 0 -3.767384 3.465827 0.787313 9 7 0 8.635596 0.817456 -1.739833 10 6 0 -1.499672 -0.194232 -0.122516 11 6 0 -0.867843 -1.558432 0.270553 12 6 0 -1.360705 0.809224 1.041880 13 6 0 -2.968095 -0.399484 -0.485018 14 6 0 -0.773116 -2.485107 -0.938201 15 6 0 0.485775 -1.379703 0.890914 16 6 0 -3.928623 -0.755487 0.453843 17 6 0 -3.409846 -0.237405 -1.795165 18 6 0 2.648437 -0.944561 1.073028 19 6 0 -5.262027 -0.945808 0.152896 20 6 0 -4.739067 -0.419200 -2.150568 21 6 0 -3.254262 2.433129 1.428312 22 6 0 2.387831 -1.199270 2.391997 23 6 0 -5.642922 -0.770313 -1.165484 24 6 0 3.942543 -0.573193 0.491537 25 6 0 -2.938405 3.596710 -0.272072 26 6 0 5.117093 -0.566062 1.250323 27 6 0 4.007912 -0.215422 -0.858596 28 6 0 6.324077 -0.208103 0.682058 29 6 0 5.210710 0.143345 -1.437211 30 6 0 6.377856 0.149781 -0.668833 31 6 0 7.623583 0.518362 -1.260287 32 1 0 -1.528128 -1.995596 1.020882 33 1 0 -0.314371 1.100771 1.115742 34 1 0 -1.681928 0.381188 1.986589 35 1 0 -0.089572 -2.061834 -1.669577 36 1 0 -1.750889 -2.614215 -1.399425 37 1 0 -0.400416 -3.461586 -0.634098 38 1 0 -1.004128 1.236096 -1.314582 39 1 0 -2.679881 0.031729 -2.543821 40 1 0 -5.973355 -1.216736 0.917416 41 1 0 -5.075847 -0.292652 -3.168437 42 1 0 -3.625269 1.984736 2.334747 43 1 0 3.061752 -1.176724 3.230777 44 1 0 -3.056481 4.353958 -1.028629 45 1 0 5.093246 -0.849843 2.293102 46 1 0 3.098769 -0.222728 -1.441241 47 1 0 7.227969 -0.206525 1.273739 48 1 0 5.254315 0.420018 -2.480704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532020 4.239813 6.277807 0.000000 5 N 4.945832 3.359001 6.046699 2.975089 0.000000 6 N 2.557870 5.327355 8.662339 3.073588 4.833554 7 N 5.861044 4.480906 6.296029 2.843592 1.349866 8 N 7.011092 4.494415 5.887334 4.798608 2.184217 9 N 9.332586 12.795114 15.667411 9.445966 11.151670 10 C 3.793002 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549705 2.879239 6.364108 2.397009 1.444192 13 C 4.968303 2.362242 4.123332 2.410544 2.824994 14 C 3.953186 4.167457 6.369397 2.794419 4.992098 15 C 1.745062 4.153217 7.799628 2.982120 4.282706 16 C 5.203664 1.353452 3.579491 3.718560 3.279618 17 C 6.194920 3.606923 3.604356 2.740855 3.635024 18 C 2.534962 6.237573 9.914635 4.311617 5.638733 19 C 6.511294 2.334947 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125807 4.594478 21 C 5.787862 3.381568 5.783222 4.211279 1.340071 22 C 1.711849 5.982550 10.096132 5.037038 5.778076 23 C 7.454657 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607265 11.057438 5.101441 6.625301 25 C 6.977969 4.984495 6.169846 4.057932 2.082963 26 C 4.699758 8.691280 12.360061 6.455474 7.725947 27 C 4.959935 8.027138 10.980386 4.830894 6.755527 28 C 6.070184 9.959403 13.450745 7.374956 8.764890 29 C 6.275318 9.383536 12.189735 5.998213 7.919720 30 C 6.752022 10.275499 13.378079 7.182894 8.855942 31 C 8.175697 11.662252 14.629003 8.408531 10.105348 32 H 2.792023 2.403780 6.047032 3.294182 4.037724 33 H 3.250939 3.868824 7.398660 2.520906 2.072708 34 H 3.180739 2.292148 6.432469 3.337899 2.055079 35 H 4.378746 4.994748 6.932783 2.495476 5.172111 36 H 4.823057 3.999363 5.441056 3.070636 5.113314 37 H 3.908730 4.695670 7.048291 3.821493 5.900650 38 H 5.136591 4.527644 6.317994 0.971577 2.520435 39 H 6.388165 4.477818 4.487767 2.325219 3.903611 40 H 6.927738 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422150 42 H 5.646006 2.965585 5.842219 4.860511 2.124513 43 H 2.444682 6.784651 11.051935 6.066727 6.573454 44 H 7.932869 5.979211 6.582483 4.657575 3.120407 45 H 4.431691 8.663915 12.603860 6.943645 7.931502 46 H 4.881837 7.407783 10.055028 3.920853 6.127468 47 H 6.771005 10.814730 14.443663 8.405956 9.653424 48 H 7.094599 9.859477 12.301037 6.166413 8.256638 6 7 8 9 10 6 N 0.000000 7 N 5.182990 0.000000 8 N 7.004644 2.252489 0.000000 9 N 7.585279 10.849506 12.931908 0.000000 10 C 3.196125 2.957057 4.400721 10.313238 0.000000 11 C 2.477244 4.453861 5.823879 10.000092 1.553948 12 C 3.552283 2.418759 3.593668 10.376128 1.543390 13 C 4.629814 3.287475 4.147086 11.734613 1.526369 14 C 2.979512 5.374463 6.881618 10.003669 2.537978 15 C 1.293751 4.920792 6.448198 8.841262 2.524754 16 C 5.497826 4.074239 4.237534 12.850913 2.558710 17 C 5.430626 3.615931 4.528902 12.091668 2.539366 18 C 1.375108 6.043200 7.790759 6.845652 4.381681 19 C 6.820588 4.963909 4.700954 14.136316 3.846561 20 C 6.765710 4.583528 4.966764 13.437991 3.828483 21 C 6.058524 2.197211 1.319333 12.410329 3.519472 22 C 2.308199 6.444271 7.888270 7.757175 4.737674 23 C 7.342039 5.152943 5.027519 14.378003 4.311168 24 C 2.445796 6.799576 8.708854 5.379374 5.489843 25 C 6.488019 1.320565 1.351530 11.993167 4.057531 26 C 3.731519 7.950546 9.767520 4.820271 6.767905 27 C 2.814650 6.664877 8.758758 4.822745 5.556595 28 C 4.861065 8.834295 10.739945 3.501492 7.865022 29 C 4.195753 7.693082 9.828203 3.503690 6.846285 30 C 5.051554 8.723305 10.772298 2.586546 7.903939 31 C 6.444538 9.869316 11.942962 1.159134 9.221502 32 H 3.318408 4.921457 5.907281 10.901197 2.133795 33 H 2.983569 2.711940 4.198173 9.398748 2.148315 34 H 3.947985 3.294560 3.911827 10.978517 2.193775 35 H 2.718306 5.308203 7.079382 9.188243 2.805301 36 H 4.009942 5.448548 6.768677 10.944008 2.747712 37 H 3.225489 6.382626 7.832365 10.058944 3.485065 38 H 3.771863 2.024617 4.126166 9.658176 1.926766 39 H 5.186274 3.568070 4.906337 11.371181 2.703085 40 H 7.562349 5.763740 5.177802 14.987340 4.705402 41 H 7.497677 5.195361 5.611257 13.830289 4.698547 42 H 6.360655 3.221403 2.146714 12.972800 3.912059 43 H 3.347149 7.273262 8.611672 7.729906 5.745994 44 H 7.220638 2.096426 2.142850 12.235903 4.891904 45 H 4.092251 8.317212 9.970114 5.620737 7.052064 46 H 2.429823 5.952141 8.106537 5.641594 4.783880 47 H 5.825496 9.764330 11.602610 3.480168 8.838631 48 H 4.822835 7.866880 10.067171 3.484237 7.180160 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888264 3.061557 0.000000 15 C 1.499691 2.867696 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858316 4.479686 17 C 3.531867 3.652839 1.392085 3.569159 4.867826 18 C 3.658556 4.376066 5.854062 4.257388 2.213509 19 C 4.438243 4.369295 2.442852 4.869318 5.811210 20 C 4.705959 4.807710 2.431211 4.633203 6.121450 21 C 4.792490 2.524273 3.430222 5.995458 5.367901 22 C 3.902427 4.461882 6.132113 4.768143 2.429738 23 C 5.048239 5.069988 2.784825 5.167900 6.493155 24 C 4.915216 5.508030 6.981458 5.285547 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151604 26 C 6.145259 6.625461 8.270999 6.570156 4.715962 27 C 5.181857 5.786515 6.988427 5.293017 4.101437 28 C 7.329149 7.760174 9.367131 7.627590 5.958358 29 C 6.539214 7.054984 8.251921 6.554689 5.483143 30 C 7.503372 7.952781 9.363881 7.625719 6.284007 31 C 8.874732 9.279117 10.659602 8.923515 7.692764 32 H 1.090909 2.809891 2.624654 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157842 2.616015 34 H 2.714708 1.085759 2.893529 4.194757 3.000030 35 H 2.150169 4.148584 3.528807 1.086877 2.711538 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747317 3.731813 39 H 3.705779 3.898970 2.123131 3.542348 4.879643 40 H 5.157658 5.039498 3.415598 5.665207 6.461240 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750661 6.231089 5.504978 43 H 4.934606 5.319153 7.125327 5.813644 3.485945 44 H 6.436953 4.441599 4.785242 7.210738 7.007645 45 H 6.334618 6.780232 8.538500 6.894172 4.845170 46 H 4.521986 5.207468 6.144302 4.512528 3.688533 47 H 8.268991 8.651637 10.348438 8.608250 6.854201 48 H 6.997464 7.504570 8.500728 6.866512 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608847 6.740133 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188886 6.810057 4.132193 4.811321 22 C 6.622007 7.215994 1.368383 7.974844 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873367 7.707099 1.466545 9.218331 9.076055 25 C 4.522068 4.152409 7.324291 5.119988 4.785254 26 C 9.082690 9.060447 2.503789 10.443883 10.427441 27 C 8.062429 7.476682 2.472041 9.353520 8.844227 28 C 10.269837 10.044239 3.769025 11.621618 11.421973 29 C 9.376108 8.636382 3.748344 10.648611 9.991166 30 C 10.406893 9.859900 4.259134 11.720171 11.229659 31 C 11.747953 11.072209 5.686526 13.045299 12.430073 32 H 2.760757 3.816048 4.307098 3.974601 4.780507 33 H 4.116628 4.454892 3.600478 5.440116 5.705877 34 H 2.947707 4.203572 4.619985 4.235617 5.206034 35 H 4.577528 3.790584 4.033222 5.596535 4.954533 36 H 3.410572 2.925401 5.315528 4.185854 3.783056 37 H 4.577645 4.560711 4.306414 5.530259 5.511777 38 H 3.955553 2.861755 4.878235 5.004388 4.169970 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390064 1.079579 42 H 3.337461 4.694730 7.037905 4.003440 5.209367 43 H 7.533535 8.247665 2.209210 8.877610 9.507128 44 H 5.391176 4.668303 8.064574 5.860712 5.183905 45 H 9.207926 9.454712 2.733979 10.574562 10.798427 46 H 7.297905 6.518247 2.654315 8.542074 7.872320 47 H 11.200140 11.071685 4.642962 12.561959 12.449138 48 H 9.711834 8.716068 4.613208 10.926791 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763982 8.793900 0.000000 24 C 7.855541 2.533939 9.729631 0.000000 25 C 2.084465 7.646403 5.213779 8.081994 0.000000 26 C 8.894179 3.025433 11.029768 1.398347 9.194423 27 C 8.061262 3.762842 9.671643 1.398261 7.945293 28 C 9.963813 4.404581 12.121821 2.416876 10.058853 29 C 9.225513 4.943086 10.895410 2.416971 8.927002 30 C 10.118764 5.206622 12.066165 2.792830 9.941401 31 C 11.367603 6.610789 13.329285 4.220241 11.045740 32 H 4.770655 4.224788 4.817992 5.677295 5.910541 33 H 3.242814 3.771062 6.090847 4.616611 3.878311 34 H 2.644687 4.384648 5.191435 5.897516 4.125514 35 H 6.310061 4.835073 5.723795 4.810865 6.487525 36 H 5.977618 5.788433 4.313076 6.336930 6.423138 37 H 6.866268 4.695705 5.916857 5.335838 7.509460 38 H 3.744257 5.583469 5.056315 5.568227 3.225019 39 H 4.677016 7.180485 3.364922 7.309981 4.235181 40 H 4.579956 8.490237 2.155678 9.945881 5.813352 41 H 5.646075 9.351303 2.135780 9.736810 5.299502 42 H 1.077184 6.804303 4.890076 8.198304 3.140979 43 H 7.494795 1.076210 9.760309 2.939979 8.429561 44 H 3.124942 8.495855 5.741652 8.693334 1.076915 45 H 9.011474 2.729679 11.279781 2.155525 9.532018 46 H 7.459820 4.019052 8.763165 2.137852 7.238959 47 H 10.810589 5.065864 13.112113 3.397103 10.963999 48 H 9.577521 5.880650 11.040673 3.397268 9.060358 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801116 6.111399 8.060214 7.485268 8.364351 33 H 5.683066 4.930771 6.780134 6.161230 6.991064 34 H 6.904061 6.389468 8.132968 7.699834 8.489106 35 H 6.154066 4.566870 7.078234 5.745416 6.907992 36 H 7.641026 6.261828 8.679114 7.487953 8.616840 37 H 6.509840 5.479173 7.585263 6.717534 7.680374 38 H 6.877199 5.237879 7.731421 6.311368 7.489376 39 H 8.691702 6.901278 9.567395 7.968592 9.250519 40 H 11.114506 10.187372 12.340971 11.509883 12.527408 41 H 11.112886 9.373153 12.032943 10.440330 11.731627 42 H 9.171229 8.561751 10.321308 9.782276 10.604294 43 H 2.918824 4.306076 4.251700 5.305725 5.288016 44 H 9.808544 8.415093 10.570417 9.286692 10.334953 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306372 3.327115 0.000000 34 H 9.856650 2.570087 1.773806 0.000000 35 H 8.143568 3.051623 4.220262 4.676698 0.000000 36 H 9.884995 2.508027 4.710708 4.521315 1.771463 37 H 8.978678 2.481898 4.887172 4.824643 1.768657 38 H 8.657683 4.021543 2.529931 3.476781 3.440753 39 H 10.394500 4.259541 4.486746 4.652165 3.443400 40 H 13.879109 4.514130 6.118356 4.702429 6.482717 41 H 12.867568 5.747758 6.554958 6.208626 5.499047 42 H 11.900050 4.686927 3.637226 2.543453 6.701529 43 H 6.622181 5.159572 4.588960 5.145638 5.893024 44 H 11.350296 6.844940 4.764528 5.173377 7.097587 45 H 4.571779 6.839144 5.867997 6.892922 6.635763 46 H 4.588670 5.532928 4.465348 5.913526 3.687814 47 H 2.665194 8.940579 7.656427 8.957668 8.102573 48 H 2.666931 8.006112 6.663941 8.250435 5.947659 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922977 4.784950 0.000000 39 H 3.028810 4.587620 2.402015 0.000000 40 H 5.014970 6.205175 5.974229 4.938198 0.000000 41 H 4.424297 6.190693 4.727869 2.497203 4.284116 42 H 6.213509 6.991147 4.555045 5.339327 4.215657 43 H 6.831300 5.669608 6.558458 8.232416 9.326650 44 H 7.099119 8.263962 3.743659 4.595573 6.582391 45 H 7.974331 6.750557 7.385424 9.197526 11.157813 46 H 5.407416 4.835906 4.356372 5.888397 9.426280 47 H 9.672780 8.510436 8.749170 10.620546 13.244714 48 H 7.710293 7.103013 6.418250 7.943941 11.844271 41 42 43 44 45 41 H 0.000000 42 H 6.129903 0.000000 43 H 10.389997 7.450768 0.000000 44 H 5.499782 4.153195 9.282443 0.000000 45 H 11.556354 9.167828 2.261206 10.224064 0.000000 46 H 8.355384 8.021450 4.768566 7.681367 4.279781 47 H 13.081446 11.122955 4.704110 11.483414 2.451530 48 H 10.377529 10.221737 6.322810 9.308798 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696498552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298169175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2808 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000437 -0.000003682 -0.000002062 2 9 0.000000254 -0.000003779 -0.000001396 3 9 0.000000422 -0.000000411 -0.000001657 4 8 0.000000017 0.000001321 0.000000483 5 7 -0.000000986 -0.000001925 0.000003023 6 7 0.000000263 0.000000160 -0.000001284 7 7 -0.000000975 -0.000000177 0.000003793 8 7 -0.000001339 -0.000002672 0.000004855 9 7 -0.000000247 0.000005629 0.000001951 10 6 0.000000080 -0.000000390 -0.000000263 11 6 0.000000511 -0.000000711 -0.000002131 12 6 -0.000000402 -0.000002058 0.000001218 13 6 0.000000155 -0.000000426 -0.000000582 14 6 0.000000951 0.000001124 -0.000003421 15 6 0.000000390 -0.000000897 -0.000001838 16 6 0.000000190 -0.000002077 -0.000001195 17 6 0.000000158 0.000001319 -0.000000438 18 6 0.000000289 -0.000000675 -0.000001101 19 6 0.000000246 -0.000002154 -0.000001621 20 6 0.000000261 0.000001335 -0.000000746 21 6 -0.000001086 -0.000003123 0.000003389 22 6 0.000000162 -0.000002370 -0.000001273 23 6 0.000000318 -0.000000422 -0.000001219 24 6 0.000000185 0.000000739 -0.000000430 25 6 -0.000001321 -0.000000633 0.000005187 26 6 0.000000069 0.000000114 -0.000000300 27 6 0.000000099 0.000002655 0.000000137 28 6 -0.000000025 0.000001367 0.000000211 29 6 0.000000076 0.000003963 0.000000731 30 6 -0.000000040 0.000003300 0.000000825 31 6 -0.000000176 0.000004589 0.000001314 32 1 0.000000608 -0.000002024 -0.000002782 33 1 -0.000000459 -0.000001728 0.000001729 34 1 -0.000000361 -0.000003420 0.000000599 35 1 0.000000811 0.000002343 -0.000002787 36 1 0.000001000 0.000001365 -0.000003699 37 1 0.000001265 0.000000756 -0.000004816 38 1 -0.000000434 0.000001582 0.000001835 39 1 0.000000117 0.000002662 0.000000028 40 1 0.000000364 -0.000003502 -0.000001986 41 1 0.000000275 0.000002673 -0.000000609 42 1 -0.000000902 -0.000004667 0.000002718 43 1 0.000000173 -0.000003482 -0.000001317 44 1 -0.000001559 0.000000338 0.000006176 45 1 0.000000123 -0.000001394 -0.000000721 46 1 0.000000118 0.000003177 0.000000030 47 1 -0.000000042 0.000000835 0.000000349 48 1 -0.000000030 0.000005452 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001974 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 0.000000046 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= 2.00D-11 DEPred=-1.09D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.54599478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 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-0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.800369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591615 2.605003 2 9 0 -3.552944 -0.920464 1.743593 3 9 0 -6.929922 -0.948426 -1.487237 4 8 0 -0.781895 0.294413 -1.226487 5 7 0 -2.161057 1.985835 0.795434 6 7 0 1.557125 -1.052895 0.243442 7 7 0 -1.950190 2.721890 -0.316275 8 7 0 -3.767420 3.465813 0.787336 9 7 0 8.635615 0.817394 -1.739854 10 6 0 -1.499675 -0.194221 -0.122506 11 6 0 -0.867839 -1.558420 0.270554 12 6 0 -1.360725 0.809225 1.041901 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773109 -2.485086 -0.938208 15 6 0 0.485780 -1.379689 0.890913 16 6 0 -3.928624 -0.755502 0.453832 17 6 0 -3.409839 -0.237384 -1.795166 18 6 0 2.648443 -0.944549 1.073025 19 6 0 -5.262025 -0.945829 0.152876 20 6 0 -4.739057 -0.419184 -2.150579 21 6 0 -3.254299 2.433110 1.428328 22 6 0 2.387835 -1.199246 2.391996 23 6 0 -5.642915 -0.770319 -1.165503 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938425 3.596718 -0.272034 26 6 0 5.117092 -0.566005 1.250331 27 6 0 4.007932 -0.215490 -0.858620 28 6 0 6.324077 -0.208063 0.682061 29 6 0 5.210733 0.143261 -1.437240 30 6 0 6.377869 0.149751 -0.668848 31 6 0 7.623599 0.518315 -1.260307 32 1 0 -1.528121 -1.995592 1.020880 33 1 0 -0.314392 1.100778 1.115778 34 1 0 -1.681955 0.381177 1.986602 35 1 0 -0.089569 -2.061804 -1.669582 36 1 0 -1.750882 -2.614196 -1.399430 37 1 0 -0.400403 -3.461565 -0.634112 38 1 0 -1.004128 1.236124 -1.314554 39 1 0 -2.679872 0.031766 -2.543815 40 1 0 -5.973354 -1.216773 0.917388 41 1 0 -5.075833 -0.292624 -3.168447 42 1 0 -3.625316 1.984701 2.334751 43 1 0 3.061755 -1.176699 3.230776 44 1 0 -3.056496 4.353976 -1.028582 45 1 0 5.093236 -0.849727 2.293125 46 1 0 3.098796 -0.222836 -1.441275 47 1 0 7.227962 -0.206441 1.273753 48 1 0 5.254346 0.419880 -2.480747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532007 4.239813 6.277808 0.000000 5 N 4.945823 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327362 8.662339 3.073588 4.833575 7 N 5.861029 4.480917 6.296038 2.843596 1.349866 8 N 7.011087 4.494424 5.887326 4.798606 2.184217 9 N 9.332587 12.795137 15.667414 9.445981 11.151730 10 C 3.792996 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549696 2.879239 6.364105 2.397011 1.444192 13 C 4.968302 2.362241 4.123332 2.410545 2.824994 14 C 3.953191 4.167443 6.369388 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982113 4.282711 16 C 5.203668 1.353452 3.579491 3.718561 3.279620 17 C 6.194920 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237583 9.914637 4.311612 5.638750 19 C 6.511300 2.334948 2.339200 4.848959 4.315499 20 C 7.345609 4.101550 2.349470 4.125808 4.594473 21 C 5.787860 3.381573 5.783209 4.211277 1.340071 22 C 1.711849 5.982558 10.096135 5.037026 5.778077 23 C 7.454662 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057440 5.101442 6.625331 25 C 6.977957 4.984508 6.169853 4.057933 2.082963 26 C 4.699758 8.691287 12.360059 6.455462 7.725948 27 C 4.959937 8.027162 10.980391 4.830918 6.755601 28 C 6.070184 9.959414 13.450743 7.374950 8.764905 29 C 6.275320 9.383562 12.189740 5.998237 7.919798 30 C 6.752024 10.275518 13.378081 7.182904 8.855991 31 C 8.175698 11.662273 14.629005 8.408543 10.105403 32 H 2.792024 2.403773 6.047038 3.294182 4.037722 33 H 3.250919 3.868822 7.398659 2.520910 2.072708 34 H 3.180741 2.292143 6.432461 3.337900 2.055078 35 H 4.378750 4.994736 6.932769 2.495477 5.172112 36 H 4.823060 3.999343 5.441043 3.070643 5.113311 37 H 3.908739 4.695656 7.048284 3.821494 5.900650 38 H 5.136574 4.527647 6.317999 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325221 3.903605 40 H 6.927745 2.574646 2.601779 5.816454 4.980480 41 H 8.293887 5.180879 2.587313 4.749076 5.422144 42 H 5.646011 2.965584 5.842195 4.860508 2.124513 43 H 2.444681 6.784661 11.051940 6.066714 6.573453 44 H 7.932854 5.979225 6.582496 4.657577 3.120407 45 H 4.431690 8.663914 12.603856 6.943622 7.931473 46 H 4.881840 7.407814 10.055037 3.920899 6.127573 47 H 6.771004 10.814736 14.443659 8.405943 9.653422 48 H 7.094601 9.859509 12.301045 6.166451 8.256741 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849559 12.931979 0.000000 10 C 3.196132 2.957061 4.400719 10.313257 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553947 12 C 3.552305 2.418760 3.593668 10.376177 1.543390 13 C 4.629817 3.287483 4.147083 11.734626 1.526369 14 C 2.979506 5.374468 6.881613 10.003654 2.537977 15 C 1.293751 4.920792 6.448203 8.841262 2.524754 16 C 5.497831 4.074250 4.237536 12.850928 2.558710 17 C 5.430627 3.615937 4.528891 12.091674 2.539367 18 C 1.375108 6.043207 7.790777 6.845653 4.381685 19 C 6.820591 4.963921 4.700954 14.136328 3.846561 20 C 6.765710 4.583535 4.966752 13.437994 3.828483 21 C 6.058547 2.197211 1.319333 12.410398 3.519469 22 C 2.308199 6.444260 7.888274 7.757176 4.737671 23 C 7.342040 5.152953 5.027512 14.378008 4.311168 24 C 2.445796 6.799596 8.708887 5.379374 5.489852 25 C 6.488034 1.320565 1.351530 11.993229 4.057533 26 C 3.731522 7.950533 9.767521 4.820270 6.767902 27 C 2.814648 6.664949 8.758839 4.822746 5.556621 28 C 4.861067 8.834296 10.739961 3.501491 7.865025 29 C 4.195752 7.693159 9.828292 3.503691 6.846312 30 C 5.051555 8.723346 10.772355 2.586546 7.903954 31 C 6.444538 9.869365 11.943027 1.159134 9.221519 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983597 2.711939 4.198174 9.398807 2.148316 34 H 3.948013 3.294560 3.911826 10.978571 2.193774 35 H 2.718301 5.308208 7.079377 9.188229 2.805300 36 H 4.009937 5.448555 6.768669 10.943995 2.747712 37 H 3.225478 6.382630 7.832361 10.058915 3.485065 38 H 3.771866 2.024622 4.126165 9.658202 1.926766 39 H 5.186273 3.568071 4.906323 11.371184 2.703085 40 H 7.562352 5.763753 5.177806 14.987353 4.705402 41 H 7.497675 5.195366 5.611240 13.830287 4.698548 42 H 6.360681 3.221403 2.146713 12.972874 3.912054 43 H 3.347149 7.273249 8.611676 7.729908 5.745991 44 H 7.220651 2.096426 2.142850 12.235963 4.891908 45 H 4.092256 8.317166 9.970081 5.620736 7.052051 46 H 2.429819 5.952251 8.106649 5.641595 4.783921 47 H 5.825498 9.764312 11.602607 3.480166 8.838627 48 H 4.822833 7.866989 10.067290 3.484239 7.180196 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064033 1.389536 3.858304 4.479688 17 C 3.531869 3.652836 1.392085 3.569157 4.867826 18 C 3.658556 4.376085 5.854066 4.257385 2.213509 19 C 4.438241 4.369293 2.442852 4.869306 5.811212 20 C 4.705961 4.807707 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430215 5.995453 5.367909 22 C 3.902427 4.461884 6.132113 4.768145 2.429738 23 C 5.048239 5.069985 2.784825 5.167891 6.493156 24 C 4.915216 5.508059 6.981463 5.285540 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151606 26 C 6.145262 6.625467 8.270997 6.570163 4.715964 27 C 5.181856 5.786579 6.988444 5.292990 4.101436 28 C 7.329151 7.760190 9.367132 7.627592 5.958359 29 C 6.539213 7.055048 8.251939 6.554663 5.483142 30 C 7.503372 7.952823 9.363891 7.625706 6.284007 31 C 8.874732 9.279163 10.659614 8.923500 7.692764 32 H 1.090909 2.809886 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616019 34 H 2.714709 1.085759 2.893525 4.194756 3.000043 35 H 2.150169 4.148588 3.528798 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731807 39 H 3.705783 3.898968 2.123131 3.542353 4.879642 40 H 5.157655 5.039496 3.415598 5.665192 6.461243 41 H 5.579981 5.722162 3.413909 5.319238 6.970771 42 H 4.941488 2.860346 3.750648 6.231079 5.504989 43 H 4.934606 5.319154 7.125327 5.813646 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007645 45 H 6.334623 6.780213 8.538492 6.894194 4.845174 46 H 4.521983 5.207556 6.144329 4.512483 3.688531 47 H 8.268993 8.651640 10.348435 8.608260 6.854203 48 H 6.997461 7.504652 8.500752 6.866474 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188873 6.810080 4.132187 4.811306 22 C 6.622012 7.215991 1.368383 7.974850 8.487407 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707100 1.466545 9.218338 9.076055 25 C 4.522078 4.152409 7.324301 5.119999 4.785255 26 C 9.082692 9.060441 2.503789 10.443885 10.427436 27 C 8.062447 7.476692 2.472041 9.353534 8.844233 28 C 10.269842 10.044234 3.769026 11.621622 11.421968 29 C 9.376127 8.636391 3.748345 10.648626 9.991172 30 C 10.406905 9.859903 4.259135 11.720181 11.229659 31 C 11.747967 11.072213 5.686526 13.045309 12.430074 32 H 2.760758 3.816055 4.307098 3.974604 4.780515 33 H 4.116627 4.454892 3.600497 5.440114 5.705876 34 H 2.947701 4.203567 4.620013 4.235610 5.206026 35 H 4.577516 3.790576 4.033220 5.596521 4.954523 36 H 3.410554 2.925402 5.315526 4.185836 3.783053 37 H 4.577635 4.560712 4.306407 5.530248 5.511776 38 H 3.955557 2.861758 4.878231 5.004393 4.169973 39 H 3.341415 1.079707 6.513498 3.859449 2.144349 40 H 2.146760 3.858597 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337449 4.694711 7.037934 4.003423 5.209344 43 H 7.533540 8.247663 2.209210 8.877617 9.507128 44 H 5.391189 4.668307 8.064580 5.860728 5.183912 45 H 9.207922 9.454701 2.733980 10.574560 10.798419 46 H 7.297931 6.518265 2.654316 8.542093 7.872332 47 H 11.200141 11.071677 4.642962 12.561960 12.449131 48 H 9.711859 8.716084 4.613208 10.926810 10.033999 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855577 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213785 8.082018 0.000000 26 C 8.894187 3.025432 11.029766 1.398348 9.194412 27 C 8.061341 3.762844 9.671652 1.398261 7.945369 28 C 9.963835 4.404580 12.121821 2.416876 10.058858 29 C 9.225598 4.943089 10.895418 2.416971 8.927085 30 C 10.118821 5.206623 12.066169 2.792830 9.941448 31 C 11.367668 6.610791 13.329289 4.220242 11.045796 32 H 4.770651 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771057 6.090845 4.616646 3.878310 34 H 2.644686 4.384663 5.191427 5.897552 4.125513 35 H 6.310057 4.835076 5.723782 4.810859 6.487526 36 H 5.977607 5.788435 4.313064 6.336924 6.423140 37 H 6.866264 4.695710 5.916850 5.335824 7.509462 38 H 3.744256 5.583453 5.056320 5.568231 3.225021 39 H 4.677001 7.180479 3.364923 7.309978 4.235176 40 H 4.579953 8.490245 2.155678 9.945890 5.813366 41 H 5.646057 9.351301 2.135780 9.736807 5.299500 42 H 1.077184 6.804321 4.890053 8.198347 3.140979 43 H 7.494804 1.076210 9.760313 2.939980 8.429553 44 H 3.124942 8.495844 5.741664 8.693353 1.076915 45 H 9.011450 2.729676 11.279776 2.155525 9.531972 46 H 7.459926 4.019056 8.763179 2.137852 7.239072 47 H 10.810594 5.065862 13.112109 3.397103 10.963983 48 H 9.577631 5.880653 11.040685 3.397269 9.060475 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683071 4.930851 6.780152 6.161310 6.991116 34 H 6.904078 6.389531 8.132994 7.699899 8.489154 35 H 6.154074 4.566842 7.078238 5.745389 6.907981 36 H 7.641033 6.261805 8.679116 7.487929 8.616829 37 H 6.509850 5.479126 7.585264 6.717487 7.680350 38 H 6.877182 5.237919 7.731413 6.311410 7.489394 39 H 8.691693 6.901285 9.567387 7.968600 9.250518 40 H 11.114511 10.187386 12.340977 11.509899 12.527420 41 H 11.112878 9.373155 12.032935 10.440331 11.731623 42 H 9.171247 8.561830 10.321339 9.782361 10.604356 43 H 2.918821 4.306081 4.251700 5.305730 5.288019 44 H 9.808527 8.415168 10.570414 9.286775 10.334997 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306428 3.327108 0.000000 34 H 9.856701 2.570081 1.773806 0.000000 35 H 8.143554 3.051623 4.220272 4.676701 0.000000 36 H 9.884982 2.508026 4.710711 4.521307 1.771463 37 H 8.978651 2.481899 4.887175 4.824643 1.768657 38 H 8.657705 4.021543 2.529934 3.476782 3.440754 39 H 10.394500 4.259550 4.486747 4.652161 3.443398 40 H 13.879122 4.514130 6.118354 4.702422 6.482701 41 H 12.867564 5.747768 6.554958 6.208619 5.499039 42 H 11.900119 4.686920 3.637229 2.543453 6.701522 43 H 6.622183 5.159572 4.588953 5.145652 5.893027 44 H 11.350349 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839150 5.867969 6.892916 6.635785 46 H 4.588670 5.532922 4.465460 5.913607 3.687764 47 H 2.665194 8.940581 7.656428 8.957682 8.102584 48 H 2.666931 8.006107 6.664042 8.250513 5.947619 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922984 4.784952 0.000000 39 H 3.028820 4.587626 2.402015 0.000000 40 H 5.014948 6.205161 5.974235 4.938198 0.000000 41 H 4.424298 6.190694 4.727872 2.497203 4.284116 42 H 6.213491 6.991139 4.555044 5.339309 4.215642 43 H 6.831302 5.669613 6.558441 8.232410 9.326659 44 H 7.099125 8.263965 3.743661 4.595571 6.582410 45 H 7.974350 6.750591 7.385389 9.197512 11.157813 46 H 5.407377 4.835832 4.356445 5.888414 9.426299 47 H 9.672789 8.510449 8.749151 10.620534 13.244717 48 H 7.710258 7.102947 6.418314 7.943955 11.844290 41 42 43 44 45 41 H 0.000000 42 H 6.129878 0.000000 43 H 10.389995 7.450788 0.000000 44 H 5.499785 4.153195 9.282430 0.000000 45 H 11.556345 9.167817 2.261197 10.224011 0.000000 46 H 8.355391 8.021551 4.768573 7.681481 4.279781 47 H 13.081436 11.122971 4.704106 11.483389 2.451529 48 H 10.377533 10.221844 6.322816 9.308920 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3686378445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288049131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1512 405. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3073 1652. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000267 -0.000003142 -0.000002100 2 9 0.000000108 -0.000003823 -0.000001364 3 9 0.000000425 -0.000000417 -0.000001640 4 8 -0.000000125 0.000001627 0.000000566 5 7 -0.000000605 -0.000001990 0.000002726 6 7 0.000000405 0.000000298 -0.000001215 7 7 -0.000000982 -0.000000316 0.000003908 8 7 -0.000001287 -0.000002387 0.000004852 9 7 -0.000000200 0.000005663 0.000001816 10 6 -0.000000018 -0.000000358 -0.000000137 11 6 0.000000554 -0.000000724 -0.000002160 12 6 -0.000000381 -0.000001974 0.000001226 13 6 0.000000172 -0.000000329 -0.000000645 14 6 0.000000915 0.000000990 -0.000003481 15 6 0.000000431 -0.000001358 -0.000001682 16 6 0.000000159 -0.000002126 -0.000001146 17 6 0.000000136 0.000001305 -0.000000433 18 6 0.000000155 -0.000000421 -0.000000973 19 6 0.000000353 -0.000002143 -0.000001467 20 6 0.000000227 0.000001329 -0.000000743 21 6 -0.000001113 -0.000003236 0.000003460 22 6 0.000000358 -0.000002777 -0.000001523 23 6 0.000000310 -0.000000380 -0.000001468 24 6 0.000000100 0.000000756 -0.000000365 25 6 -0.000001467 -0.000000751 0.000005092 26 6 0.000000087 0.000000054 -0.000000324 27 6 0.000000085 0.000002730 0.000000097 28 6 0.000000005 0.000001314 0.000000373 29 6 -0.000000094 0.000003950 0.000000662 30 6 -0.000000081 0.000003279 0.000000733 31 6 -0.000000081 0.000004618 0.000001506 32 1 0.000000616 -0.000002018 -0.000002806 33 1 -0.000000574 -0.000001678 0.000001672 34 1 -0.000000242 -0.000003493 0.000000585 35 1 0.000000840 0.000002359 -0.000002808 36 1 0.000001018 0.000001344 -0.000003694 37 1 0.000001280 0.000000762 -0.000004823 38 1 -0.000000401 0.000001437 0.000001885 39 1 0.000000125 0.000002648 0.000000020 40 1 0.000000323 -0.000003503 -0.000001970 41 1 0.000000289 0.000002661 -0.000000574 42 1 -0.000000926 -0.000004690 0.000002783 43 1 0.000000188 -0.000003518 -0.000001334 44 1 -0.000001556 0.000000342 0.000006177 45 1 0.000000116 -0.000001431 -0.000000737 46 1 0.000000157 0.000003205 0.000000050 47 1 -0.000000045 0.000000826 0.000000327 48 1 -0.000000025 0.000005482 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000053 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= 8.64D-12 DEPred=-1.80D-11 R=-4.80D-01 Trust test=-4.80D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.25639499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 -0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 0.00001 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0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.444862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591629 2.605002 2 9 0 -3.552939 -0.920440 1.743602 3 9 0 -6.929932 -0.948416 -1.487211 4 8 0 -0.781898 0.294391 -1.226505 5 7 0 -2.161036 1.985835 0.795412 6 7 0 1.557120 -1.052902 0.243443 7 7 0 -1.950181 2.721874 -0.316310 8 7 0 -3.767388 3.465825 0.787321 9 7 0 8.635600 0.817444 -1.739835 10 6 0 -1.499673 -0.194231 -0.122515 11 6 0 -0.867842 -1.558431 0.270551 12 6 0 -1.360707 0.809223 1.041882 13 6 0 -2.968095 -0.399484 -0.485018 14 6 0 -0.773114 -2.485103 -0.938205 15 6 0 0.485776 -1.379701 0.890912 16 6 0 -3.928623 -0.755490 0.453841 17 6 0 -3.409846 -0.237401 -1.795165 18 6 0 2.648438 -0.944559 1.073027 19 6 0 -5.262027 -0.945811 0.152894 20 6 0 -4.739067 -0.419196 -2.150569 21 6 0 -3.254265 2.433127 1.428318 22 6 0 2.387831 -1.199265 2.391997 23 6 0 -5.642922 -0.770313 -1.165486 24 6 0 3.942544 -0.573193 0.491536 25 6 0 -2.938411 3.596709 -0.272065 26 6 0 5.117092 -0.566049 1.250326 27 6 0 4.007916 -0.215437 -0.858601 28 6 0 6.324076 -0.208093 0.682061 29 6 0 5.210716 0.143327 -1.437217 30 6 0 6.377858 0.149775 -0.668834 31 6 0 7.623587 0.518354 -1.260289 32 1 0 -1.528127 -1.995597 1.020879 33 1 0 -0.314373 1.100772 1.115745 34 1 0 -1.681929 0.381186 1.986590 35 1 0 -0.089571 -2.061828 -1.669580 36 1 0 -1.750887 -2.614212 -1.399429 37 1 0 -0.400413 -3.461583 -0.634103 38 1 0 -1.004130 1.236101 -1.314578 39 1 0 -2.679881 0.031737 -2.543820 40 1 0 -5.973355 -1.216742 0.917412 41 1 0 -5.075847 -0.292645 -3.168438 42 1 0 -3.625271 1.984732 2.334752 43 1 0 3.061751 -1.176719 3.230776 44 1 0 -3.056488 4.353959 -1.028621 45 1 0 5.093242 -0.849817 2.293108 46 1 0 3.098776 -0.222752 -1.441248 47 1 0 7.227966 -0.206505 1.273745 48 1 0 5.254323 0.419988 -2.480712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532017 4.239813 6.277807 0.000000 5 N 4.945826 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327356 8.662340 3.073589 4.833557 7 N 5.861039 4.480907 6.296027 2.843592 1.349866 8 N 7.011086 4.494417 5.887334 4.798608 2.184217 9 N 9.332587 12.795118 15.667414 9.445971 11.151680 10 C 3.792999 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549699 2.879241 6.364108 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167456 6.369397 2.794420 4.992099 15 C 1.745062 4.153218 7.799628 2.982119 4.282706 16 C 5.203662 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237574 9.914635 4.311617 5.638734 19 C 6.511293 2.334947 2.339200 4.848958 4.315498 20 C 7.345606 4.101551 2.349470 4.125807 4.594477 21 C 5.787856 3.381571 5.783223 4.211280 1.340071 22 C 1.711849 5.982550 10.096132 5.037037 5.778074 23 C 7.454656 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607267 11.057439 5.101443 6.625304 25 C 6.977963 4.984496 6.169845 4.057932 2.082963 26 C 4.699758 8.691280 12.360061 6.455473 7.725944 27 C 4.959936 8.027143 10.980389 4.830900 6.755541 28 C 6.070184 9.959404 13.450745 7.374956 8.764890 29 C 6.275319 9.383542 12.189739 5.998220 7.919734 30 C 6.752022 10.275502 13.378081 7.182898 8.855950 31 C 8.175697 11.662256 14.629006 8.408536 10.105357 32 H 2.792023 2.403779 6.047032 3.294182 4.037724 33 H 3.250933 3.868826 7.398660 2.520905 2.072708 34 H 3.180733 2.292150 6.432470 3.337899 2.055079 35 H 4.378747 4.994747 6.932783 2.495476 5.172111 36 H 4.823059 3.999362 5.441056 3.070637 5.113314 37 H 3.908734 4.695669 7.048292 3.821493 5.900650 38 H 5.136586 4.527644 6.317994 0.971577 2.520435 39 H 6.388163 4.477819 4.487767 2.325219 3.903610 40 H 6.927737 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422149 42 H 5.646000 2.965589 5.842221 4.860512 2.124513 43 H 2.444682 6.784651 11.051934 6.066725 6.573451 44 H 7.932863 5.979211 6.582480 4.657575 3.120407 45 H 4.431690 8.663913 12.603858 6.943641 7.931492 46 H 4.881838 7.407790 10.055032 3.920865 6.127489 47 H 6.771005 10.814730 14.443662 8.405954 9.653420 48 H 7.094599 9.859485 12.301042 6.166423 8.256659 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585280 10.849518 12.931920 0.000000 10 C 3.196126 2.957056 4.400721 10.313242 0.000000 11 C 2.477244 4.453861 5.823879 10.000092 1.553948 12 C 3.552285 2.418760 3.593668 10.376135 1.543390 13 C 4.629815 3.287474 4.147087 11.734616 1.526369 14 C 2.979511 5.374463 6.881618 10.003666 2.537978 15 C 1.293751 4.920792 6.448198 8.841262 2.524754 16 C 5.497827 4.074239 4.237535 12.850916 2.558711 17 C 5.430628 3.615929 4.528902 12.091672 2.539366 18 C 1.375108 6.043201 7.790760 6.845652 4.381682 19 C 6.820589 4.963909 4.700955 14.136319 3.846561 20 C 6.765711 4.583526 4.966764 13.437994 3.828483 21 C 6.058527 2.197211 1.319333 12.410339 3.519472 22 C 2.308199 6.444269 7.888268 7.757175 4.737673 23 C 7.342040 5.152942 5.027519 14.378006 4.311169 24 C 2.445796 6.799580 8.708858 5.379374 5.489845 25 C 6.488022 1.320565 1.351530 11.993181 4.057531 26 C 3.731520 7.950543 9.767516 4.820271 6.767904 27 C 2.814650 6.664893 8.758774 4.822745 5.556601 28 C 4.861065 8.834296 10.739944 3.501492 7.865023 29 C 4.195753 7.693099 9.828220 3.503690 6.846291 30 C 5.051554 8.723314 10.772307 2.586546 7.903942 31 C 6.444538 9.869327 11.942973 1.159134 9.221506 32 H 3.318408 4.921457 5.907281 10.901197 2.133795 33 H 2.983573 2.711941 4.198173 9.398757 2.148315 34 H 3.947988 3.294561 3.911827 10.978523 2.193775 35 H 2.718305 5.308203 7.079382 9.188240 2.805301 36 H 4.009941 5.448548 6.768678 10.944005 2.747713 37 H 3.225487 6.382626 7.832365 10.058939 3.485065 38 H 3.771865 2.024617 4.126166 9.658183 1.926765 39 H 5.186275 3.568067 4.906336 11.371184 2.703085 40 H 7.562350 5.763740 5.177804 14.987343 4.705402 41 H 7.497677 5.195358 5.611256 13.830292 4.698547 42 H 6.360658 3.221403 2.146714 12.972809 3.912060 43 H 3.347148 7.273260 8.611668 7.729906 5.745993 44 H 7.220641 2.096426 2.142850 12.235917 4.891904 45 H 4.092252 8.317202 9.970102 5.620737 7.052060 46 H 2.429823 5.952165 8.106561 5.641594 4.783890 47 H 5.825496 9.764326 11.602605 3.480168 8.838630 48 H 4.822835 7.866905 10.067196 3.484237 7.180168 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888265 3.061557 0.000000 15 C 1.499691 2.867696 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858315 4.479687 17 C 3.531867 3.652839 1.392085 3.569160 4.867826 18 C 3.658556 4.376067 5.854063 4.257388 2.213509 19 C 4.438243 4.369295 2.442852 4.869318 5.811210 20 C 4.705960 4.807710 2.431212 4.633204 6.121451 21 C 4.792491 2.524273 3.430223 5.995459 5.367902 22 C 3.902427 4.461880 6.132113 4.768144 2.429738 23 C 5.048239 5.069988 2.784825 5.167900 6.493155 24 C 4.915216 5.508033 6.981459 5.285546 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625459 8.270999 6.570158 4.715962 27 C 5.181857 5.786526 6.988432 5.293012 4.101437 28 C 7.329150 7.760174 9.367131 7.627591 5.958358 29 C 6.539214 7.054995 8.251926 6.554684 5.483143 30 C 7.503372 7.952787 9.363884 7.625717 6.284007 31 C 8.874732 9.279123 10.659606 8.923513 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893530 4.194757 3.000030 35 H 2.150169 4.148585 3.528807 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747317 3.731813 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157659 5.039499 3.415598 5.665206 6.461240 41 H 5.579978 5.722165 3.413909 5.319240 6.970771 42 H 4.941492 2.860346 3.750662 6.231089 5.504979 43 H 4.934606 5.319150 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785241 7.210738 7.007645 45 H 6.334619 6.780224 8.538498 6.894177 4.845170 46 H 4.521986 5.207485 6.144309 4.512518 3.688533 47 H 8.268991 8.651634 10.348437 8.608253 6.854202 48 H 6.997464 7.504585 8.500735 6.866504 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740133 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188886 6.810058 4.132195 4.811321 22 C 6.622007 7.215993 1.368383 7.974844 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707100 1.466545 9.218332 9.076057 25 C 4.522068 4.152407 7.324293 5.119988 4.785252 26 C 9.082689 9.060447 2.503789 10.443883 10.427441 27 C 8.062433 7.476686 2.472041 9.353524 8.844230 28 C 10.269838 10.044239 3.769025 11.621619 11.421974 29 C 9.376113 8.636386 3.748345 10.648615 9.991170 30 C 10.406895 9.859903 4.259134 11.720174 11.229661 31 C 11.747956 11.072212 5.686526 13.045302 12.430076 32 H 2.760757 3.816049 4.307098 3.974602 4.780508 33 H 4.116629 4.454891 3.600479 5.440116 5.705876 34 H 2.947708 4.203572 4.619986 4.235618 5.206034 35 H 4.577528 3.790584 4.033222 5.596535 4.954533 36 H 3.410571 2.925403 5.315528 4.185853 3.783057 37 H 4.577645 4.560713 4.306413 5.530259 5.511778 38 H 3.955553 2.861755 4.878236 5.004388 4.169969 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390063 1.079579 42 H 3.337464 4.694731 7.037906 4.003443 5.209369 43 H 7.533534 8.247665 2.209210 8.877610 9.507128 44 H 5.391176 4.668301 8.064576 5.860711 5.183902 45 H 9.207924 9.454710 2.733979 10.574560 10.798426 46 H 7.297912 6.518253 2.654315 8.542080 7.872325 47 H 11.200139 11.071685 4.642962 12.561959 12.449138 48 H 9.711841 8.716074 4.613208 10.926797 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779099 0.000000 23 C 4.763982 8.793900 0.000000 24 C 7.855545 2.533939 9.729632 0.000000 25 C 2.084465 7.646401 5.213777 8.081999 0.000000 26 C 8.894176 3.025432 11.029768 1.398347 9.194420 27 C 8.061276 3.762842 9.671647 1.398261 7.945310 28 C 9.963813 4.404580 12.121822 2.416876 10.058854 29 C 9.225528 4.943087 10.895413 2.416971 8.927020 30 C 10.118772 5.206622 12.066167 2.792830 9.941411 31 C 11.367613 6.610790 13.329287 4.220241 11.045752 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242813 3.771059 6.090847 4.616615 3.878311 34 H 2.644687 4.384646 5.191435 5.897518 4.125514 35 H 6.310062 4.835074 5.723795 4.810864 6.487525 36 H 5.977618 5.788434 4.313076 6.336929 6.423138 37 H 6.866269 4.695707 5.916857 5.335835 7.509460 38 H 3.744257 5.583466 5.056315 5.568229 3.225019 39 H 4.677015 7.180484 3.364922 7.309982 4.235179 40 H 4.579958 8.490238 2.155678 9.945883 5.813352 41 H 5.646074 9.351303 2.135780 9.736811 5.299499 42 H 1.077184 6.804300 4.890078 8.198308 3.140979 43 H 7.494792 1.076210 9.760309 2.939979 8.429559 44 H 3.124942 8.495853 5.741649 8.693339 1.076915 45 H 9.011463 2.729678 11.279779 2.155525 9.532007 46 H 7.459841 4.019053 8.763170 2.137852 7.238984 47 H 10.810584 5.065863 13.112112 3.397103 10.963995 48 H 9.577542 5.880650 11.040679 3.397269 9.060384 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683064 4.930784 6.780134 6.161243 6.991071 34 H 6.904059 6.389477 8.132968 7.699843 8.489111 35 H 6.154068 4.566865 7.078236 5.745411 6.907990 36 H 7.641028 6.261823 8.679115 7.487948 8.616838 37 H 6.509843 5.479163 7.585264 6.717524 7.680370 38 H 6.877197 5.237889 7.731420 6.311379 7.489382 39 H 8.691702 6.901282 9.567396 7.968597 9.250521 40 H 11.114506 10.187375 12.340971 11.509887 12.527411 41 H 11.112885 9.373156 12.032943 10.440334 11.731629 42 H 9.171225 8.561764 10.321307 9.782289 10.604301 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808541 8.415111 10.570417 9.286712 10.334964 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306380 3.327116 0.000000 34 H 9.856656 2.570087 1.773806 0.000000 35 H 8.143566 3.051623 4.220262 4.676698 0.000000 36 H 9.884993 2.508027 4.710709 4.521315 1.771463 37 H 8.978673 2.481898 4.887172 4.824643 1.768657 38 H 8.657690 4.021543 2.529931 3.476781 3.440753 39 H 10.394503 4.259542 4.486745 4.652165 3.443401 40 H 13.879112 4.514130 6.118357 4.702430 6.482716 41 H 12.867570 5.747759 6.554957 6.208626 5.499047 42 H 11.900058 4.686928 3.637226 2.543453 6.701530 43 H 6.622181 5.159572 4.588958 5.145636 5.893025 44 H 11.350309 6.844939 4.764528 5.173377 7.097587 45 H 4.571779 6.839145 5.867988 6.892914 6.635768 46 H 4.588670 5.532927 4.465368 5.913540 3.687804 47 H 2.665194 8.940579 7.656423 8.957665 8.102576 48 H 2.666931 8.006111 6.663958 8.250448 5.947651 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028812 4.587621 2.402014 0.000000 40 H 5.014968 6.205174 5.974230 4.938198 0.000000 41 H 4.424299 6.190694 4.727868 2.497203 4.284116 42 H 6.213510 6.991148 4.555046 5.339328 4.215660 43 H 6.831301 5.669610 6.558455 8.232415 9.326650 44 H 7.099119 8.263962 3.743659 4.595570 6.582391 45 H 7.974335 6.750565 7.385418 9.197524 11.157811 46 H 5.407408 4.835890 4.356390 5.888404 9.426285 47 H 9.672782 8.510440 8.749167 10.620546 13.244713 48 H 7.710286 7.102999 6.418266 7.943948 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129904 0.000000 43 H 10.389996 7.450765 0.000000 44 H 5.499778 4.153195 9.282441 0.000000 45 H 11.556353 9.167817 2.261204 10.224053 0.000000 46 H 8.355389 8.021469 4.768568 7.681393 4.279781 47 H 13.081445 11.122950 4.704108 11.483410 2.451530 48 H 10.377534 10.221756 6.322811 9.308827 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695151567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296822190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2507 2058. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000496 -0.000003827 -0.000002056 2 9 0.000000265 -0.000003757 -0.000001464 3 9 0.000000378 -0.000000416 -0.000001677 4 8 0.000000014 0.000001345 0.000000461 5 7 -0.000001087 -0.000001906 0.000003022 6 7 0.000000273 0.000000108 -0.000001311 7 7 -0.000001019 -0.000000286 0.000003878 8 7 -0.000001475 -0.000002739 0.000004816 9 7 -0.000000272 0.000005630 0.000001973 10 6 0.000000048 -0.000000402 -0.000000261 11 6 0.000000463 -0.000000716 -0.000002130 12 6 -0.000000463 -0.000001988 0.000001213 13 6 0.000000093 -0.000000457 -0.000000558 14 6 0.000000949 0.000001133 -0.000003401 15 6 0.000000392 -0.000000784 -0.000001842 16 6 0.000000246 -0.000002050 -0.000001212 17 6 0.000000229 0.000001318 -0.000000361 18 6 0.000000268 -0.000000743 -0.000001094 19 6 0.000000283 -0.000002150 -0.000001608 20 6 0.000000270 0.000001339 -0.000000780 21 6 -0.000000882 -0.000003174 0.000003403 22 6 0.000000116 -0.000002264 -0.000001232 23 6 0.000000321 -0.000000436 -0.000001150 24 6 0.000000192 0.000000727 -0.000000456 25 6 -0.000001206 -0.000000523 0.000005188 26 6 0.000000103 0.000000126 -0.000000297 27 6 0.000000102 0.000002658 0.000000113 28 6 -0.000000018 0.000001371 0.000000169 29 6 0.000000109 0.000003974 0.000000754 30 6 -0.000000030 0.000003303 0.000000840 31 6 -0.000000187 0.000004573 0.000001296 32 1 0.000000620 -0.000002033 -0.000002781 33 1 -0.000000458 -0.000001746 0.000001734 34 1 -0.000000377 -0.000003410 0.000000588 35 1 0.000000813 0.000002346 -0.000002788 36 1 0.000001007 0.000001371 -0.000003691 37 1 0.000001263 0.000000757 -0.000004815 38 1 -0.000000420 0.000001585 0.000001805 39 1 0.000000115 0.000002662 0.000000021 40 1 0.000000372 -0.000003499 -0.000001993 41 1 0.000000261 0.000002675 -0.000000635 42 1 -0.000000906 -0.000004648 0.000002695 43 1 0.000000166 -0.000003468 -0.000001318 44 1 -0.000001575 0.000000357 0.000006161 45 1 0.000000121 -0.000001395 -0.000000708 46 1 0.000000114 0.000003177 0.000000035 47 1 -0.000000052 0.000000833 0.000000344 48 1 -0.000000034 0.000005450 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000062 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= 2.27D-12 DEPred=-1.44D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.68317142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.133474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591610 2.605003 2 9 0 -3.552945 -0.920468 1.743591 3 9 0 -6.929919 -0.948428 -1.487243 4 8 0 -0.781895 0.294419 -1.226483 5 7 0 -2.161063 1.985835 0.795439 6 7 0 1.557126 -1.052894 0.243442 7 7 0 -1.950193 2.721893 -0.316267 8 7 0 -3.767429 3.465810 0.787340 9 7 0 8.635619 0.817382 -1.739859 10 6 0 -1.499675 -0.194218 -0.122504 11 6 0 -0.867838 -1.558417 0.270554 12 6 0 -1.360729 0.809225 1.041906 13 6 0 -2.968093 -0.399478 -0.485019 14 6 0 -0.773107 -2.485081 -0.938209 15 6 0 0.485781 -1.379685 0.890913 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409837 -0.237381 -1.795167 18 6 0 2.648444 -0.944547 1.073024 19 6 0 -5.262024 -0.945832 0.152872 20 6 0 -4.739055 -0.419182 -2.150581 21 6 0 -3.254308 2.433107 1.428331 22 6 0 2.387836 -1.199240 2.391996 23 6 0 -5.642913 -0.770320 -1.165507 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938431 3.596719 -0.272027 26 6 0 5.117092 -0.565996 1.250332 27 6 0 4.007935 -0.215502 -0.858624 28 6 0 6.324078 -0.208057 0.682061 29 6 0 5.210737 0.143246 -1.437245 30 6 0 6.377872 0.149744 -0.668851 31 6 0 7.623602 0.518305 -1.260311 32 1 0 -1.528119 -1.995591 1.020880 33 1 0 -0.314397 1.100780 1.115785 34 1 0 -1.681960 0.381176 1.986605 35 1 0 -0.089569 -2.061797 -1.669583 36 1 0 -1.750881 -2.614192 -1.399431 37 1 0 -0.400400 -3.461560 -0.634114 38 1 0 -1.004129 1.236130 -1.314548 39 1 0 -2.679870 0.031773 -2.543813 40 1 0 -5.973354 -1.216780 0.917383 41 1 0 -5.075830 -0.292620 -3.168449 42 1 0 -3.625327 1.984694 2.334752 43 1 0 3.061756 -1.176693 3.230776 44 1 0 -3.056500 4.353979 -1.028573 45 1 0 5.093234 -0.849709 2.293129 46 1 0 3.098801 -0.222855 -1.441281 47 1 0 7.227962 -0.206428 1.273755 48 1 0 5.254352 0.419855 -2.480754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425034 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.532004 4.239812 6.277808 0.000000 5 N 4.945822 3.359006 6.046696 2.975090 0.000000 6 N 2.557870 5.327364 8.662339 3.073589 4.833581 7 N 5.861026 4.480917 6.296040 2.843597 1.349866 8 N 7.011087 4.494424 5.887323 4.798605 2.184217 9 N 9.332588 12.795141 15.667415 9.445984 11.151742 10 C 3.792994 2.868042 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341196 2.383591 3.809154 12 C 3.549695 2.879238 6.364104 2.397011 1.444192 13 C 4.968302 2.362241 4.123332 2.410545 2.824993 14 C 3.953192 4.167441 6.369386 2.794423 4.992098 15 C 1.745063 4.153222 7.799629 2.982112 4.282712 16 C 5.203669 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237585 9.914637 4.311612 5.638754 19 C 6.511302 2.334948 2.339200 4.848959 4.315498 20 C 7.345609 4.101550 2.349470 4.125809 4.594472 21 C 5.787860 3.381573 5.783206 4.211276 1.340071 22 C 1.711849 5.982560 10.096136 5.037023 5.778077 23 C 7.454663 3.585159 1.338515 4.976634 4.854377 24 C 3.973771 7.607282 11.057440 5.101443 6.625338 25 C 6.977955 4.984508 6.169854 4.057933 2.082963 26 C 4.699758 8.691289 12.360059 6.455461 7.725950 27 C 4.959938 8.027167 10.980392 4.830923 6.755616 28 C 6.070184 9.959416 13.450743 7.374949 8.764909 29 C 6.275321 9.383567 12.189741 5.998242 7.919813 30 C 6.752024 10.275522 13.378081 7.182906 8.856002 31 C 8.175699 11.662277 14.629005 8.408546 10.105415 32 H 2.792025 2.403773 6.047039 3.294183 4.037721 33 H 3.250915 3.868821 7.398658 2.520911 2.072708 34 H 3.180741 2.292142 6.432460 3.337900 2.055078 35 H 4.378751 4.994734 6.932765 2.495478 5.172112 36 H 4.823061 3.999340 5.441040 3.070645 5.113311 37 H 3.908741 4.695655 7.048282 3.821494 5.900650 38 H 5.136571 4.527647 6.317999 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325221 3.903604 40 H 6.927747 2.574645 2.601779 5.816454 4.980480 41 H 8.293887 5.180879 2.587313 4.749077 5.422143 42 H 5.646012 2.965582 5.842190 4.860507 2.124513 43 H 2.444681 6.784663 11.051940 6.066711 6.573453 44 H 7.932852 5.979226 6.582498 4.657577 3.120407 45 H 4.431690 8.663915 12.603856 6.943619 7.931470 46 H 4.881841 7.407820 10.055039 3.920907 6.127593 47 H 6.771004 10.814738 14.443659 8.405941 9.653424 48 H 7.094601 9.859515 12.301046 6.166458 8.256761 6 7 8 9 10 6 N 0.000000 7 N 5.183008 0.000000 8 N 7.004669 2.252489 0.000000 9 N 7.585280 10.849571 12.931995 0.000000 10 C 3.196134 2.957061 4.400718 10.313261 0.000000 11 C 2.477244 4.453864 5.823877 10.000093 1.553948 12 C 3.552310 2.418760 3.593668 10.376187 1.543390 13 C 4.629818 3.287484 4.147081 11.734629 1.526369 14 C 2.979504 5.374469 6.881611 10.003651 2.537977 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497832 4.074251 4.237535 12.850931 2.558710 17 C 5.430627 3.615937 4.528888 12.091675 2.539367 18 C 1.375108 6.043209 7.790782 6.845653 4.381686 19 C 6.820592 4.963922 4.700952 14.136330 3.846560 20 C 6.765709 4.583536 4.966749 13.437994 3.828483 21 C 6.058552 2.197211 1.319333 12.410413 3.519469 22 C 2.308199 6.444259 7.888276 7.757176 4.737671 23 C 7.342040 5.152954 5.027509 14.378009 4.311168 24 C 2.445797 6.799601 8.708895 5.379374 5.489854 25 C 6.488038 1.320565 1.351530 11.993243 4.057534 26 C 3.731522 7.950533 9.767524 4.820270 6.767903 27 C 2.814648 6.664963 8.758855 4.822746 5.556627 28 C 4.861067 8.834299 10.739967 3.501491 7.865026 29 C 4.195752 7.693174 9.828309 3.503691 6.846317 30 C 5.051555 8.723355 10.772367 2.586546 7.903958 31 C 6.444538 9.869375 11.943041 1.159134 9.221523 32 H 3.318407 4.921460 5.907279 10.901195 2.133795 33 H 2.983604 2.711938 4.198174 9.398819 2.148316 34 H 3.948019 3.294560 3.911826 10.978581 2.193774 35 H 2.718300 5.308208 7.079376 9.188227 2.805300 36 H 4.009936 5.448556 6.768666 10.943992 2.747712 37 H 3.225474 6.382631 7.832360 10.058909 3.485065 38 H 3.771868 2.024622 4.126164 9.658208 1.926766 39 H 5.186273 3.568072 4.906320 11.371184 2.703086 40 H 7.562353 5.763754 5.177805 14.987356 4.705401 41 H 7.497675 5.195367 5.611237 13.830286 4.698548 42 H 6.360687 3.221403 2.146713 12.972889 3.912053 43 H 3.347149 7.273247 8.611676 7.729908 5.745990 44 H 7.220654 2.096426 2.142850 12.235976 4.891908 45 H 4.092257 8.317160 9.970078 5.620735 7.052050 46 H 2.429819 5.952272 8.106671 5.641595 4.783929 47 H 5.825498 9.764311 11.602609 3.480166 8.838627 48 H 4.822832 7.867010 10.067313 3.484239 7.180203 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061549 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064033 1.389536 3.858302 4.479689 17 C 3.531869 3.652836 1.392085 3.569156 4.867825 18 C 3.658556 4.376089 5.854066 4.257384 2.213509 19 C 4.438241 4.369292 2.442852 4.869303 5.811213 20 C 4.705961 4.807706 2.431211 4.633198 6.121451 21 C 4.792489 2.524273 3.430214 5.995451 5.367911 22 C 3.902427 4.461885 6.132113 4.768146 2.429738 23 C 5.048239 5.069984 2.784825 5.167889 6.493156 24 C 4.915216 5.508065 6.981465 5.285539 3.572003 25 C 5.581862 3.462035 4.001979 6.490047 6.151606 26 C 6.145262 6.625469 8.270997 6.570163 4.715964 27 C 5.181855 5.786591 6.988448 5.292985 4.101436 28 C 7.329152 7.760194 9.367132 7.627592 5.958360 29 C 6.539213 7.055061 8.251942 6.554657 5.483142 30 C 7.503372 7.952832 9.363893 7.625704 6.284008 31 C 8.874732 9.279172 10.659616 8.923497 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616020 34 H 2.714709 1.085759 2.893524 4.194756 3.000046 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222810 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215683 2.421216 2.687097 3.747320 3.731806 39 H 3.705783 3.898968 2.123131 3.542353 4.879642 40 H 5.157655 5.039496 3.415598 5.665190 6.461243 41 H 5.579981 5.722161 3.413909 5.319237 6.970771 42 H 4.941487 2.860346 3.750645 6.231077 5.504991 43 H 4.934606 5.319154 7.125327 5.813647 3.485945 44 H 6.436956 4.441599 4.785251 7.210741 7.007645 45 H 6.334624 6.780211 8.538490 6.894197 4.845174 46 H 4.521983 5.207573 6.144334 4.512474 3.688531 47 H 8.268994 8.651642 10.348434 8.608261 6.854203 48 H 6.997461 7.504667 8.500757 6.866467 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188870 6.810086 4.132185 4.811303 22 C 6.622013 7.215991 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873378 7.707100 1.466546 9.218339 9.076055 25 C 4.522079 4.152409 7.324304 5.120000 4.785255 26 C 9.082693 9.060440 2.503789 10.443886 10.427435 27 C 8.062451 7.476693 2.472041 9.353537 8.844234 28 C 10.269844 10.044234 3.769026 11.621623 11.421968 29 C 9.376131 8.636393 3.748345 10.648629 9.991172 30 C 10.406908 9.859904 4.259135 11.720183 11.229659 31 C 11.747970 11.072214 5.686527 13.045311 12.430074 32 H 2.760758 3.816057 4.307098 3.974604 4.780517 33 H 4.116626 4.454892 3.600503 5.440114 5.705876 34 H 2.947700 4.203566 4.620019 4.235609 5.206025 35 H 4.577513 3.790574 4.033219 5.596518 4.954519 36 H 3.410551 2.925401 5.315525 4.185832 3.783051 37 H 4.577633 4.560711 4.306405 5.530246 5.511775 38 H 3.955558 2.861758 4.878231 5.004393 4.169973 39 H 3.341415 1.079707 6.513497 3.859449 2.144349 40 H 2.146760 3.858597 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337446 4.694708 7.037941 4.003419 5.209339 43 H 7.533541 8.247662 2.209210 8.877618 9.507127 44 H 5.391191 4.668308 8.064582 5.860730 5.183913 45 H 9.207922 9.454699 2.733980 10.574560 10.798417 46 H 7.297935 6.518268 2.654316 8.542097 7.872333 47 H 11.200141 11.071676 4.642962 12.561960 12.449129 48 H 9.711864 8.716086 4.613208 10.926813 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779113 0.000000 23 C 4.763967 8.793903 0.000000 24 C 7.855585 2.533940 9.729634 0.000000 25 C 2.084465 7.646395 5.213786 8.082024 0.000000 26 C 8.894191 3.025432 11.029766 1.398348 9.194413 27 C 8.061357 3.762844 9.671653 1.398261 7.945384 28 C 9.963842 4.404580 12.121821 2.416876 10.058861 29 C 9.225615 4.943089 10.895420 2.416971 8.927102 30 C 10.118834 5.206624 12.066170 2.792830 9.941458 31 C 11.367681 6.610791 13.329290 4.220242 11.045808 32 H 4.770651 4.224788 4.817999 5.677295 5.910544 33 H 3.242816 3.771057 6.090845 4.616654 3.878310 34 H 2.644686 4.384666 5.191426 5.897560 4.125513 35 H 6.310056 4.835076 5.723778 4.810858 6.487525 36 H 5.977604 5.788435 4.313061 6.336923 6.423140 37 H 6.866263 4.695710 5.916849 5.335820 7.509462 38 H 3.744255 5.583451 5.056320 5.568233 3.225020 39 H 4.676999 7.180477 3.364923 7.309977 4.235175 40 H 4.579951 8.490247 2.155678 9.945892 5.813367 41 H 5.646054 9.351301 2.135780 9.736806 5.299500 42 H 1.077184 6.804325 4.890048 8.198356 3.140979 43 H 7.494806 1.076210 9.760313 2.939980 8.429551 44 H 3.124942 8.495842 5.741666 8.693358 1.076915 45 H 9.011449 2.729676 11.279775 2.155525 9.531967 46 H 7.459946 4.019057 8.763181 2.137852 7.239093 47 H 10.810597 5.065862 13.112109 3.397103 10.963982 48 H 9.577652 5.880653 11.040687 3.397269 9.060498 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683073 4.930867 6.780157 6.161326 6.991127 34 H 6.904082 6.389544 8.133000 7.699911 8.489163 35 H 6.154075 4.566837 7.078238 5.745384 6.907978 36 H 7.641034 6.261800 8.679116 7.487925 8.616827 37 H 6.509850 5.479116 7.585262 6.717477 7.680344 38 H 6.877180 5.237928 7.731413 6.311419 7.489398 39 H 8.691691 6.901286 9.567386 7.968601 9.250518 40 H 11.114512 10.187389 12.340978 11.509902 12.527422 41 H 11.112877 9.373155 12.032934 10.440331 11.731622 42 H 9.171253 8.561846 10.321347 9.782378 10.604369 43 H 2.918821 4.306081 4.251699 5.305730 5.288019 44 H 9.808526 8.415182 10.570416 9.286792 10.335007 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306440 3.327107 0.000000 34 H 9.856711 2.570080 1.773806 0.000000 35 H 8.143552 3.051623 4.220274 4.676701 0.000000 36 H 9.884979 2.508026 4.710712 4.521306 1.771463 37 H 8.978644 2.481899 4.887176 4.824643 1.768657 38 H 8.657710 4.021543 2.529935 3.476782 3.440754 39 H 10.394500 4.259551 4.486747 4.652160 3.443396 40 H 13.879124 4.514131 6.118353 4.702420 6.482698 41 H 12.867563 5.747769 6.554958 6.208618 5.499035 42 H 11.900133 4.686919 3.637229 2.543453 6.701520 43 H 6.622184 5.159572 4.588952 5.145655 5.893028 44 H 11.350361 6.844944 4.764526 5.173377 7.097588 45 H 4.571778 6.839151 5.867966 6.892917 6.635789 46 H 4.588670 5.532922 4.465481 5.913623 3.687754 47 H 2.665194 8.940582 7.656430 8.957687 8.102585 48 H 2.666931 8.006106 6.664062 8.250528 5.947612 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028822 4.587626 2.402015 0.000000 40 H 5.014944 6.205159 5.974235 4.938198 0.000000 41 H 4.424298 6.190693 4.727872 2.497203 4.284116 42 H 6.213487 6.991137 4.555043 5.339306 4.215638 43 H 6.831302 5.669614 6.558437 8.232408 9.326661 44 H 7.099125 8.263965 3.743661 4.595571 6.582411 45 H 7.974353 6.750595 7.385384 9.197509 11.157813 46 H 5.407371 4.835818 4.356458 5.888417 9.426303 47 H 9.672790 8.510450 8.749149 10.620532 13.244718 48 H 7.710252 7.102935 6.418327 7.943958 11.844294 41 42 43 44 45 41 H 0.000000 42 H 6.129873 0.000000 43 H 10.389994 7.450792 0.000000 44 H 5.499786 4.153195 9.282427 0.000000 45 H 11.556343 9.167818 2.261195 10.224004 0.000000 46 H 8.355392 8.021570 4.768574 7.681502 4.279781 47 H 13.081434 11.122976 4.704106 11.483388 2.451529 48 H 10.377534 10.221864 6.322817 9.308943 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684646500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3286317186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000219 -0.000002971 -0.000002094 2 9 0.000000085 -0.000003844 -0.000001309 3 9 0.000000444 -0.000000415 -0.000001631 4 8 -0.000000136 0.000001605 0.000000598 5 7 -0.000000547 -0.000001940 0.000002700 6 7 0.000000390 0.000000367 -0.000001192 7 7 -0.000000958 -0.000000240 0.000003929 8 7 -0.000001200 -0.000002253 0.000004962 9 7 -0.000000183 0.000005661 0.000001799 10 6 -0.000000003 -0.000000347 -0.000000144 11 6 0.000000572 -0.000000709 -0.000002161 12 6 -0.000000328 -0.000002003 0.000001236 13 6 0.000000202 -0.000000315 -0.000000682 14 6 0.000000915 0.000000976 -0.000003503 15 6 0.000000429 -0.000001498 -0.000001696 16 6 0.000000146 -0.000002141 -0.000001159 17 6 0.000000100 0.000001306 -0.000000460 18 6 0.000000173 -0.000000345 -0.000000955 19 6 0.000000322 -0.000002147 -0.000001463 20 6 0.000000234 0.000001331 -0.000000728 21 6 -0.000001219 -0.000003307 0.000003419 22 6 0.000000396 -0.000002907 -0.000001570 23 6 0.000000312 -0.000000370 -0.000001515 24 6 0.000000099 0.000000768 -0.000000339 25 6 -0.000001536 -0.000000892 0.000004987 26 6 0.000000054 0.000000038 -0.000000327 27 6 0.000000079 0.000002732 0.000000114 28 6 0.000000001 0.000001309 0.000000413 29 6 -0.000000122 0.000003944 0.000000634 30 6 -0.000000088 0.000003276 0.000000719 31 6 -0.000000063 0.000004635 0.000001515 32 1 0.000000619 -0.000002004 -0.000002812 33 1 -0.000000584 -0.000001671 0.000001670 34 1 -0.000000218 -0.000003503 0.000000584 35 1 0.000000838 0.000002355 -0.000002806 36 1 0.000001018 0.000001337 -0.000003700 37 1 0.000001282 0.000000759 -0.000004823 38 1 -0.000000405 0.000001418 0.000001913 39 1 0.000000118 0.000002644 0.000000026 40 1 0.000000313 -0.000003505 -0.000001964 41 1 0.000000295 0.000002657 -0.000000556 42 1 -0.000000927 -0.000004687 0.000002795 43 1 0.000000195 -0.000003534 -0.000001334 44 1 -0.000001553 0.000000341 0.000006188 45 1 0.000000118 -0.000001430 -0.000000748 46 1 0.000000160 0.000003209 0.000000047 47 1 -0.000000036 0.000000824 0.000000331 48 1 -0.000000023 0.000005487 0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001976 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 0.000000073 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= -3.37D-11 DEPred=-2.13D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.06672416D-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= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 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D85 0.00403 -0.00000 0.00000 -0.00001 -0.00001 0.00402 D86 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13595 D87 3.14004 -0.00000 0.00000 -0.00001 -0.00001 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03551 0.00000 0.00000 0.00004 0.00004 -3.03547 D90 0.10633 0.00000 0.00000 0.00004 0.00004 0.10637 D91 0.11188 0.00000 0.00000 0.00004 0.00004 0.11192 D92 -3.02947 0.00000 0.00000 0.00004 0.00004 -3.02943 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00001 0.00001 0.01256 D103 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.433053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735223 -1.591626 2.605001 2 9 0 -3.552939 -0.920442 1.743602 3 9 0 -6.929933 -0.948415 -1.487210 4 8 0 -0.781899 0.294391 -1.226506 5 7 0 -2.161036 1.985835 0.795412 6 7 0 1.557120 -1.052902 0.243442 7 7 0 -1.950184 2.721873 -0.316310 8 7 0 -3.767387 3.465825 0.787325 9 7 0 8.635602 0.817441 -1.739834 10 6 0 -1.499673 -0.194231 -0.122516 11 6 0 -0.867842 -1.558431 0.270550 12 6 0 -1.360706 0.809223 1.041882 13 6 0 -2.968096 -0.399483 -0.485018 14 6 0 -0.773114 -2.485103 -0.938207 15 6 0 0.485776 -1.379701 0.890911 16 6 0 -3.928624 -0.755490 0.453841 17 6 0 -3.409847 -0.237400 -1.795165 18 6 0 2.648437 -0.944558 1.073026 19 6 0 -5.262027 -0.945811 0.152894 20 6 0 -4.739068 -0.419195 -2.150569 21 6 0 -3.254263 2.433127 1.428321 22 6 0 2.387830 -1.199264 2.391996 23 6 0 -5.642923 -0.770313 -1.165486 24 6 0 3.942544 -0.573192 0.491536 25 6 0 -2.938413 3.596708 -0.272064 26 6 0 5.117091 -0.566045 1.250328 27 6 0 4.007918 -0.215441 -0.858602 28 6 0 6.324075 -0.208090 0.682063 29 6 0 5.210718 0.143323 -1.437217 30 6 0 6.377859 0.149774 -0.668833 31 6 0 7.623588 0.518352 -1.260287 32 1 0 -1.528127 -1.995598 1.020877 33 1 0 -0.314372 1.100772 1.115743 34 1 0 -1.681927 0.381185 1.986590 35 1 0 -0.089571 -2.061827 -1.669582 36 1 0 -1.750886 -2.614211 -1.399431 37 1 0 -0.400412 -3.461582 -0.634106 38 1 0 -1.004131 1.236101 -1.314579 39 1 0 -2.679882 0.031738 -2.543820 40 1 0 -5.973355 -1.216743 0.917412 41 1 0 -5.075848 -0.292644 -3.168437 42 1 0 -3.625267 1.984732 2.334757 43 1 0 3.061750 -1.176718 3.230776 44 1 0 -3.056492 4.353957 -1.028619 45 1 0 5.093240 -0.849810 2.293110 46 1 0 3.098778 -0.222758 -1.441251 47 1 0 7.227965 -0.206499 1.273748 48 1 0 5.254326 0.419980 -2.480714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425023 0.000000 3 F 8.712895 4.673652 0.000000 4 O 4.532015 4.239814 6.277806 0.000000 5 N 4.945822 3.359003 6.046699 2.975089 0.000000 6 N 2.557870 5.327356 8.662340 3.073590 4.833557 7 N 5.861036 4.480906 6.296024 2.843592 1.349866 8 N 7.011081 4.494418 5.887336 4.798610 2.184217 9 N 9.332587 12.795119 15.667416 9.445973 11.151682 10 C 3.792997 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549696 2.879242 6.364109 2.397009 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167456 6.369398 2.794419 4.992099 15 C 1.745062 4.153217 7.799628 2.982119 4.282705 16 C 5.203660 1.353452 3.579491 3.718561 3.279619 17 C 6.194917 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237573 9.914636 4.311618 5.638733 19 C 6.511292 2.334947 2.339200 4.848958 4.315498 20 C 7.345604 4.101551 2.349470 4.125807 4.594477 21 C 5.787850 3.381572 5.783225 4.211280 1.340071 22 C 1.711849 5.982549 10.096131 5.037037 5.778072 23 C 7.454655 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607267 11.057440 5.101444 6.625304 25 C 6.977959 4.984496 6.169843 4.057932 2.082963 26 C 4.699758 8.691279 12.360061 6.455473 7.725942 27 C 4.959936 8.027144 10.980390 4.830903 6.755544 28 C 6.070184 9.959404 13.450746 7.374957 8.764889 29 C 6.275319 9.383543 12.189741 5.998222 7.919737 30 C 6.752022 10.275503 13.378082 7.182900 8.855951 31 C 8.175697 11.662256 14.629007 8.408538 10.105359 32 H 2.792024 2.403779 6.047032 3.294182 4.037724 33 H 3.250930 3.868827 7.398660 2.520905 2.072707 34 H 3.180728 2.292152 6.432471 3.337898 2.055079 35 H 4.378748 4.994748 6.932784 2.495476 5.172111 36 H 4.823059 3.999363 5.441057 3.070636 5.113315 37 H 3.908736 4.695669 7.048293 3.821492 5.900650 38 H 5.136585 4.527645 6.317993 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325219 3.903610 40 H 6.927735 2.574646 2.601778 5.816453 4.980479 41 H 8.293883 5.180879 2.587313 4.749074 5.422149 42 H 5.645994 2.965591 5.842226 4.860513 2.124513 43 H 2.444682 6.784650 11.051934 6.066725 6.573449 44 H 7.932859 5.979210 6.582477 4.657576 3.120407 45 H 4.431690 8.663911 12.603858 6.943641 7.931488 46 H 4.881838 7.407792 10.055035 3.920869 6.127494 47 H 6.771005 10.814729 14.443663 8.405955 9.653418 48 H 7.094600 9.859487 12.301045 6.166427 8.256664 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585280 10.849522 12.931922 0.000000 10 C 3.196127 2.957056 4.400722 10.313243 0.000000 11 C 2.477244 4.453860 5.823880 10.000093 1.553948 12 C 3.552284 2.418760 3.593668 10.376135 1.543390 13 C 4.629815 3.287472 4.147088 11.734618 1.526369 14 C 2.979511 5.374463 6.881619 10.003666 2.537979 15 C 1.293751 4.920792 6.448198 8.841262 2.524754 16 C 5.497827 4.074238 4.237536 12.850917 2.558711 17 C 5.430628 3.615927 4.528904 12.091674 2.539366 18 C 1.375108 6.043202 7.790758 6.845653 4.381681 19 C 6.820589 4.963907 4.700956 14.136321 3.846561 20 C 6.765712 4.583523 4.966766 13.437996 3.828483 21 C 6.058526 2.197211 1.319333 12.410340 3.519473 22 C 2.308199 6.444268 7.888265 7.757175 4.737673 23 C 7.342040 5.152939 5.027521 14.378008 4.311169 24 C 2.445796 6.799582 8.708858 5.379374 5.489845 25 C 6.488023 1.320565 1.351530 11.993185 4.057531 26 C 3.731520 7.950543 9.767513 4.820271 6.767903 27 C 2.814650 6.664898 8.758777 4.822745 5.556602 28 C 4.861065 8.834296 10.739942 3.501493 7.865023 29 C 4.195753 7.693105 9.828224 3.503690 6.846293 30 C 5.051555 8.723317 10.772308 2.586546 7.903943 31 C 6.444538 9.869331 11.942974 1.159134 9.221507 32 H 3.318408 4.921456 5.907282 10.901197 2.133795 33 H 2.983572 2.711941 4.198172 9.398756 2.148315 34 H 3.947986 3.294561 3.911827 10.978522 2.193775 35 H 2.718305 5.308202 7.079384 9.188240 2.805302 36 H 4.009941 5.448547 6.768680 10.944005 2.747713 37 H 3.225487 6.382625 7.832366 10.058937 3.485066 38 H 3.771866 2.024617 4.126167 9.658187 1.926765 39 H 5.186276 3.568065 4.906338 11.371187 2.703085 40 H 7.562350 5.763738 5.177805 14.987344 4.705403 41 H 7.497678 5.195355 5.611258 13.830295 4.698547 42 H 6.360656 3.221403 2.146714 12.972808 3.912061 43 H 3.347149 7.273260 8.611665 7.729906 5.745992 44 H 7.220642 2.096426 2.142850 12.235923 4.891904 45 H 4.092252 8.317200 9.970096 5.620738 7.052059 46 H 2.429823 5.952172 8.106567 5.641594 4.783892 47 H 5.825496 9.764326 11.602601 3.480168 8.838629 48 H 4.822835 7.866912 10.067202 3.484237 7.180171 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514977 2.525093 0.000000 14 C 1.526037 3.888265 3.061558 0.000000 15 C 1.499691 2.867696 3.844897 2.480401 0.000000 16 C 3.169652 3.064036 1.389536 3.858316 4.479686 17 C 3.531868 3.652839 1.392085 3.569161 4.867826 18 C 3.658556 4.376066 5.854063 4.257388 2.213509 19 C 4.438244 4.369296 2.442852 4.869319 5.811210 20 C 4.705960 4.807710 2.431212 4.633205 6.121451 21 C 4.792491 2.524273 3.430224 5.995460 5.367901 22 C 3.902427 4.461878 6.132112 4.768144 2.429738 23 C 5.048240 5.069988 2.784825 5.167901 6.493155 24 C 4.915216 5.508032 6.981460 5.285546 3.572003 25 C 5.581860 3.462035 4.001972 6.490046 6.151604 26 C 6.145260 6.625457 8.270998 6.570158 4.715962 27 C 5.181857 5.786528 6.988434 5.293011 4.101437 28 C 7.329150 7.760172 9.367132 7.627592 5.958358 29 C 6.539214 7.054996 8.251928 6.554683 5.483143 30 C 7.503372 7.952787 9.363885 7.625717 6.284007 31 C 8.874732 9.279124 10.659607 8.923512 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157842 2.616015 34 H 2.714708 1.085759 2.893531 4.194757 3.000028 35 H 2.150169 4.148584 3.528808 1.086877 2.711539 36 H 2.164088 4.222813 2.687521 1.088777 3.431084 37 H 2.158443 4.687310 3.998959 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731813 39 H 3.705780 3.898969 2.123131 3.542350 4.879644 40 H 5.157659 5.039500 3.415598 5.665207 6.461240 41 H 5.579979 5.722165 3.413909 5.319241 6.970772 42 H 4.941493 2.860346 3.750665 6.231091 5.504977 43 H 4.934606 5.319149 7.125325 5.813645 3.485945 44 H 6.436953 4.441599 4.785239 7.210737 7.007645 45 H 6.334619 6.780220 8.538497 6.894179 4.845170 46 H 4.521986 5.207488 6.144312 4.512516 3.688533 47 H 8.268991 8.651632 10.348437 8.608254 6.854202 48 H 6.997464 7.504588 8.500737 6.866503 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740134 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401713 4.188888 6.810056 4.132197 4.811324 22 C 6.622006 7.215993 1.368383 7.974844 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707101 1.466545 9.218333 9.076057 25 C 4.522067 4.152406 7.324293 5.119986 4.785250 26 C 9.082689 9.060447 2.503789 10.443882 10.427441 27 C 8.062435 7.476688 2.472041 9.353526 8.844233 28 C 10.269838 10.044240 3.769025 11.621619 11.421974 29 C 9.376115 8.636389 3.748345 10.648617 9.991172 30 C 10.406896 9.859905 4.259134 11.720175 11.229663 31 C 11.747957 11.072215 5.686526 13.045303 12.430078 32 H 2.760757 3.816048 4.307098 3.974602 4.780508 33 H 4.116629 4.454891 3.600478 5.440117 5.705876 34 H 2.947710 4.203573 4.619983 4.235620 5.206035 35 H 4.577529 3.790586 4.033222 5.596536 4.954534 36 H 3.410572 2.925404 5.315528 4.185855 3.783059 37 H 4.577646 4.560714 4.306413 5.530260 5.511780 38 H 3.955553 2.861754 4.878236 5.004387 4.169968 39 H 3.341415 1.079707 6.513503 3.859448 2.144349 40 H 2.146760 3.858596 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836266 3.390064 1.079579 42 H 3.337468 4.694735 7.037902 4.003448 5.209373 43 H 7.533533 8.247664 2.209210 8.877609 9.507127 44 H 5.391174 4.668299 8.064577 5.860709 5.183899 45 H 9.207922 9.454709 2.733979 10.574559 10.798425 46 H 7.297914 6.518256 2.654315 8.542082 7.872328 47 H 11.200139 11.071685 4.642962 12.561958 12.449139 48 H 9.711843 8.716078 4.613208 10.926800 10.033998 21 22 23 24 25 21 C 0.000000 22 C 6.779096 0.000000 23 C 4.763985 8.793899 0.000000 24 C 7.855543 2.533939 9.729633 0.000000 25 C 2.084465 7.646400 5.213775 8.082000 0.000000 26 C 8.894172 3.025432 11.029768 1.398347 9.194419 27 C 8.061278 3.762842 9.671649 1.398261 7.945315 28 C 9.963810 4.404580 12.121822 2.416876 10.058854 29 C 9.225531 4.943087 10.895416 2.416971 8.927026 30 C 10.118772 5.206622 12.066169 2.792830 9.941414 31 C 11.367613 6.610790 13.329289 4.220241 11.045756 32 H 4.770656 4.224788 4.817993 5.677295 5.910541 33 H 3.242813 3.771058 6.090847 4.616614 3.878311 34 H 2.644687 4.384643 5.191437 5.897516 4.125514 35 H 6.310063 4.835075 5.723796 4.810865 6.487525 36 H 5.977621 5.788434 4.313078 6.336929 6.423138 37 H 6.866270 4.695708 5.916859 5.335835 7.509460 38 H 3.744258 5.583467 5.056314 5.568231 3.225020 39 H 4.677017 7.180484 3.364922 7.309983 4.235178 40 H 4.579961 8.490237 2.155678 9.945883 5.813351 41 H 5.646077 9.351303 2.135780 9.736812 5.299497 42 H 1.077184 6.804296 4.890083 8.198305 3.140979 43 H 7.494788 1.076210 9.760308 2.939979 8.429558 44 H 3.124942 8.495853 5.741646 8.693341 1.076915 45 H 9.011456 2.729678 11.279778 2.155525 9.532004 46 H 7.459846 4.019053 8.763173 2.137852 7.238991 47 H 10.810579 5.065863 13.112113 3.397103 10.963994 48 H 9.577547 5.880650 11.040682 3.397269 9.060392 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683061 4.930785 6.780131 6.161244 6.991071 34 H 6.904055 6.389477 8.132964 7.699843 8.489109 35 H 6.154069 4.566864 7.078236 5.745410 6.907990 36 H 7.641029 6.261823 8.679115 7.487947 8.616838 37 H 6.509844 5.479161 7.585265 6.717522 7.680369 38 H 6.877197 5.237893 7.731422 6.311383 7.489384 39 H 8.691702 6.901284 9.567397 7.968600 9.250524 40 H 11.114506 10.187377 12.340971 11.509889 12.527412 41 H 11.112886 9.373158 12.032944 10.440336 11.731631 42 H 9.171220 8.561765 10.321302 9.782290 10.604299 43 H 2.918822 4.306077 4.251699 5.305726 5.288016 44 H 9.808541 8.415117 10.570419 9.286719 10.334969 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306380 3.327117 0.000000 34 H 9.856654 2.570088 1.773805 0.000000 35 H 8.143566 3.051623 4.220261 4.676697 0.000000 36 H 9.884993 2.508027 4.710709 4.521315 1.771463 37 H 8.978672 2.481898 4.887172 4.824643 1.768657 38 H 8.657693 4.021542 2.529930 3.476780 3.440753 39 H 10.394505 4.259542 4.486744 4.652165 3.443402 40 H 13.879113 4.514130 6.118358 4.702433 6.482717 41 H 12.867572 5.747759 6.554957 6.208627 5.499049 42 H 11.900057 4.686929 3.637225 2.543453 6.701531 43 H 6.622181 5.159572 4.588957 5.145632 5.893026 44 H 11.350315 6.844939 4.764528 5.173378 7.097587 45 H 4.571779 6.839145 5.867984 6.892909 6.635770 46 H 4.588670 5.532927 4.465371 5.913542 3.687801 47 H 2.665194 8.940579 7.656420 8.957661 8.102577 48 H 2.666931 8.006111 6.663961 8.250449 5.947649 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922977 4.784950 0.000000 39 H 3.028813 4.587622 2.402013 0.000000 40 H 5.014970 6.205175 5.974229 4.938198 0.000000 41 H 4.424300 6.190695 4.727867 2.497203 4.284116 42 H 6.213513 6.991150 4.555047 5.339331 4.215665 43 H 6.831301 5.669610 6.558455 8.232415 9.326649 44 H 7.099118 8.263961 3.743659 4.595568 6.582388 45 H 7.974336 6.750567 7.385417 9.197524 11.157810 46 H 5.407406 4.835886 4.356395 5.888407 9.426288 47 H 9.672783 8.510441 8.749168 10.620547 13.244713 48 H 7.710285 7.102996 6.418271 7.943952 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129908 0.000000 43 H 10.389996 7.450759 0.000000 44 H 5.499775 4.153195 9.282440 0.000000 45 H 11.556353 9.167809 2.261203 10.224051 0.000000 46 H 8.355391 8.021473 4.768568 7.681402 4.279781 47 H 13.081446 11.122943 4.704108 11.483410 2.451530 48 H 10.377537 10.221760 6.322812 9.308837 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695121393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296792015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2598 2150. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000553 -0.000004047 -0.000002057 2 9 0.000000298 -0.000003734 -0.000001514 3 9 0.000000360 -0.000000418 -0.000001687 4 8 0.000000031 0.000001348 0.000000424 5 7 -0.000001119 -0.000001953 0.000003015 6 7 0.000000289 0.000000025 -0.000001321 7 7 -0.000001085 -0.000000345 0.000003886 8 7 -0.000001589 -0.000002844 0.000004678 9 7 -0.000000281 0.000005635 0.000001996 10 6 0.000000051 -0.000000413 -0.000000274 11 6 0.000000445 -0.000000720 -0.000002113 12 6 -0.000000523 -0.000001957 0.000001203 13 6 0.000000064 -0.000000478 -0.000000521 14 6 0.000000953 0.000001151 -0.000003376 15 6 0.000000382 -0.000000609 -0.000001851 16 6 0.000000270 -0.000002032 -0.000001191 17 6 0.000000255 0.000001319 -0.000000345 18 6 0.000000282 -0.000000832 -0.000001108 19 6 0.000000292 -0.000002148 -0.000001626 20 6 0.000000270 0.000001338 -0.000000794 21 6 -0.000000763 -0.000003113 0.000003445 22 6 0.000000066 -0.000002098 -0.000001200 23 6 0.000000323 -0.000000444 -0.000001096 24 6 0.000000182 0.000000709 -0.000000487 25 6 -0.000001102 -0.000000390 0.000005290 26 6 0.000000129 0.000000145 -0.000000304 27 6 0.000000110 0.000002651 0.000000110 28 6 -0.000000016 0.000001376 0.000000119 29 6 0.000000138 0.000003982 0.000000788 30 6 -0.000000020 0.000003305 0.000000872 31 6 -0.000000218 0.000004549 0.000001271 32 1 0.000000619 -0.000002047 -0.000002775 33 1 -0.000000441 -0.000001759 0.000001741 34 1 -0.000000413 -0.000003403 0.000000597 35 1 0.000000815 0.000002350 -0.000002788 36 1 0.000001002 0.000001380 -0.000003687 37 1 0.000001260 0.000000759 -0.000004814 38 1 -0.000000415 0.000001608 0.000001779 39 1 0.000000118 0.000002664 0.000000017 40 1 0.000000382 -0.000003497 -0.000001997 41 1 0.000000254 0.000002678 -0.000000648 42 1 -0.000000917 -0.000004654 0.000002704 43 1 0.000000158 -0.000003448 -0.000001316 44 1 -0.000001583 0.000000352 0.000006160 45 1 0.000000121 -0.000001394 -0.000000695 46 1 0.000000110 0.000003174 0.000000037 47 1 -0.000000063 0.000000833 0.000000339 48 1 -0.000000035 0.000005448 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006160 RMS 0.000001977 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 0.000000088 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= 4.55D-12 DEPred=-2.43D-11 R=-1.87D-01 Trust test=-1.87D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.58300369D-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= 2.07328843D-03 Quartic linear search produced a step of -0.54215. Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 -0.00000 0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 -0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 -0.00000 0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 0.00000 2.09235 A4 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 0.00000 -0.00000 0.00000 -0.00000 1.78927 A8 1.79064 0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.89737 0.00000 0.00000 -0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 -0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 -0.00000 0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 0.00000 -0.00000 1.88150 A24 1.88791 0.00000 0.00000 -0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 -0.00000 0.00000 1.92272 A33 1.90277 0.00000 -0.00000 0.00000 -0.00000 1.90277 A34 1.89865 0.00000 -0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11866 0.00000 -0.00000 0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 -0.00000 0.00000 2.17793 A39 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 0.00000 0.00000 -0.00000 0.00000 2.16018 A42 2.12901 -0.00000 -0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 -0.00000 0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 0.00000 2.21102 A48 2.04463 -0.00000 -0.00000 0.00000 -0.00000 2.04463 A49 2.11429 0.00000 -0.00000 0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 -0.00000 0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A58 2.10871 -0.00000 -0.00000 0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 -0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 -0.00000 0.00000 2.06791 A61 2.08431 -0.00000 -0.00000 0.00000 -0.00000 2.08431 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 0.00000 2.08163 A65 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 0.00000 2.00546 A67 2.12274 0.00000 0.00000 -0.00000 0.00000 2.12274 A68 2.15497 0.00000 -0.00000 0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 -0.00000 0.00000 2.09855 A71 2.07623 0.00000 -0.00000 0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 -0.00000 0.00000 2.07134 A74 2.10431 0.00000 -0.00000 0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 0.00000 2.09130 A76 2.10154 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.438041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591617 2.605003 2 9 0 -3.552942 -0.920455 1.743596 3 9 0 -6.929925 -0.948423 -1.487228 4 8 0 -0.781897 0.294406 -1.226493 5 7 0 -2.161051 1.985835 0.795427 6 7 0 1.557123 -1.052898 0.243442 7 7 0 -1.950189 2.721884 -0.316287 8 7 0 -3.767410 3.465817 0.787333 9 7 0 8.635611 0.817410 -1.739847 10 6 0 -1.499674 -0.194224 -0.122509 11 6 0 -0.867840 -1.558423 0.270552 12 6 0 -1.360719 0.809225 1.041895 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773110 -2.485091 -0.938208 15 6 0 0.485779 -1.379693 0.890912 16 6 0 -3.928624 -0.755497 0.453835 17 6 0 -3.409841 -0.237390 -1.795166 18 6 0 2.648441 -0.944552 1.073025 19 6 0 -5.262025 -0.945823 0.152882 20 6 0 -4.739060 -0.419188 -2.150576 21 6 0 -3.254288 2.433116 1.428326 22 6 0 2.387833 -1.199251 2.391996 23 6 0 -5.642917 -0.770317 -1.165497 24 6 0 3.942549 -0.573192 0.491533 25 6 0 -2.938423 3.596714 -0.272044 26 6 0 5.117092 -0.566020 1.250329 27 6 0 4.007927 -0.215473 -0.858614 28 6 0 6.324077 -0.208074 0.682061 29 6 0 5.210728 0.143283 -1.437232 30 6 0 6.377866 0.149758 -0.668843 31 6 0 7.623595 0.518327 -1.260300 32 1 0 -1.528123 -1.995594 1.020879 33 1 0 -0.314386 1.100776 1.115766 34 1 0 -1.681945 0.381180 1.986598 35 1 0 -0.089570 -2.061811 -1.669582 36 1 0 -1.750883 -2.614201 -1.399431 37 1 0 -0.400405 -3.461570 -0.634110 38 1 0 -1.004130 1.236117 -1.314562 39 1 0 -2.679875 0.031756 -2.543816 40 1 0 -5.973355 -1.216763 0.917396 41 1 0 -5.075838 -0.292631 -3.168444 42 1 0 -3.625299 1.984712 2.334754 43 1 0 3.061754 -1.176704 3.230776 44 1 0 -3.056496 4.353969 -1.028595 45 1 0 5.093238 -0.849758 2.293120 46 1 0 3.098790 -0.222808 -1.441266 47 1 0 7.227964 -0.206463 1.273751 48 1 0 5.254339 0.419915 -2.480735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532009 4.239813 6.277807 0.000000 5 N 4.945822 3.359004 6.046697 2.975089 0.000000 6 N 2.557870 5.327361 8.662340 3.073589 4.833570 7 N 5.861031 4.480912 6.296032 2.843594 1.349866 8 N 7.011085 4.494421 5.887328 4.798607 2.184217 9 N 9.332587 12.795131 15.667415 9.445978 11.151714 10 C 3.792996 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549695 2.879240 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953191 4.167448 6.369391 2.794421 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282709 16 C 5.203665 1.353452 3.579491 3.718561 3.279619 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237580 9.914636 4.311614 5.638745 19 C 6.511297 2.334947 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787856 3.381572 5.783215 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037029 5.778075 23 C 7.454659 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607275 11.057440 5.101443 6.625322 25 C 6.977957 4.984502 6.169849 4.057932 2.082963 26 C 4.699758 8.691285 12.360060 6.455467 7.725947 27 C 4.959937 8.027157 10.980391 4.830913 6.755582 28 C 6.070184 9.959411 13.450744 7.374953 8.764901 29 C 6.275320 9.383556 12.189741 5.998233 7.919778 30 C 6.752023 10.275513 13.378081 7.182903 8.855979 31 C 8.175698 11.662268 14.629006 8.408542 10.105389 32 H 2.792024 2.403776 6.047036 3.294182 4.037722 33 H 3.250922 3.868824 7.398659 2.520908 2.072708 34 H 3.180735 2.292146 6.432465 3.337899 2.055079 35 H 4.378750 4.994740 6.932774 2.495477 5.172112 36 H 4.823060 3.999351 5.441048 3.070641 5.113312 37 H 3.908739 4.695662 7.048287 3.821493 5.900650 38 H 5.136578 4.527646 6.317996 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325220 3.903607 40 H 6.927742 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.646004 2.965586 5.842206 4.860509 2.124513 43 H 2.444681 6.784657 11.051937 6.066717 6.573451 44 H 7.932855 5.979218 6.582488 4.657576 3.120407 45 H 4.431690 8.663914 12.603857 6.943629 7.931479 46 H 4.881840 7.407807 10.055037 3.920889 6.127546 47 H 6.771004 10.814734 14.443661 8.405947 9.653422 48 H 7.094601 9.859502 12.301045 6.166443 8.256715 6 7 8 9 10 6 N 0.000000 7 N 5.183002 0.000000 8 N 7.004659 2.252489 0.000000 9 N 7.585280 10.849548 12.931961 0.000000 10 C 3.196131 2.957058 4.400720 10.313253 0.000000 11 C 2.477244 4.453862 5.823878 10.000093 1.553948 12 C 3.552299 2.418760 3.593668 10.376163 1.543390 13 C 4.629817 3.287479 4.147084 11.734624 1.526369 14 C 2.979507 5.374466 6.881615 10.003658 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497830 4.074245 4.237535 12.850925 2.558710 17 C 5.430627 3.615932 4.528895 12.091674 2.539367 18 C 1.375108 6.043206 7.790771 6.845653 4.381684 19 C 6.820591 4.963915 4.700953 14.136326 3.846561 20 C 6.765710 4.583530 4.966756 13.437995 3.828483 21 C 6.058541 2.197211 1.319333 12.410379 3.519471 22 C 2.308199 6.444263 7.888271 7.757176 4.737672 23 C 7.342040 5.152947 5.027514 14.378008 4.311168 24 C 2.445796 6.799592 8.708878 5.379374 5.489850 25 C 6.488031 1.320565 1.351530 11.993216 4.057532 26 C 3.731521 7.950538 9.767520 4.820271 6.767903 27 C 2.814649 6.664933 8.758819 4.822746 5.556615 28 C 4.861066 8.834298 10.739957 3.501492 7.865025 29 C 4.195753 7.693142 9.828269 3.503690 6.846306 30 C 5.051555 8.723338 10.772340 2.586546 7.903951 31 C 6.444538 9.869355 11.943011 1.159134 9.221515 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983590 2.711940 4.198174 9.398790 2.148316 34 H 3.948004 3.294560 3.911826 10.978554 2.193774 35 H 2.718302 5.308205 7.079379 9.188233 2.805300 36 H 4.009938 5.448552 6.768672 10.943998 2.747712 37 H 3.225480 6.382628 7.832363 10.058922 3.485065 38 H 3.771867 2.024619 4.126165 9.658198 1.926766 39 H 5.186274 3.568069 4.906328 11.371185 2.703085 40 H 7.562352 5.763746 5.177804 14.987350 4.705402 41 H 7.497676 5.195362 5.611246 13.830289 4.698548 42 H 6.360673 3.221403 2.146713 12.972852 3.912056 43 H 3.347149 7.273253 8.611671 7.729907 5.745991 44 H 7.220649 2.096426 2.142850 12.235951 4.891906 45 H 4.092255 8.317180 9.970088 5.620736 7.052054 46 H 2.429821 5.952224 8.106621 5.641594 4.783912 47 H 5.825497 9.764319 11.602607 3.480167 8.838629 48 H 4.822834 7.866964 10.067261 3.484238 7.180187 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867700 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376079 5.854065 4.257386 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508050 6.981462 5.285542 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145261 6.625464 8.270998 6.570161 4.715963 27 C 5.181856 5.786562 6.988441 5.292997 4.101436 28 C 7.329151 7.760185 9.367132 7.627591 5.958359 29 C 6.539213 7.055031 8.251935 6.554669 5.483143 30 C 7.503372 7.952811 9.363889 7.625710 6.284007 31 C 8.874732 9.279150 10.659612 8.923504 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705781 3.898969 2.123131 3.542351 4.879643 40 H 5.157657 5.039497 3.415598 5.665198 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750654 6.231083 5.504985 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007645 45 H 6.334621 6.780217 8.538494 6.894188 4.845172 46 H 4.521984 5.207533 6.144323 4.512494 3.688532 47 H 8.268992 8.651638 10.348436 8.608257 6.854203 48 H 6.997462 7.504630 8.500747 6.866484 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740133 0.000000 19 C 1.380129 2.779812 7.963802 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188878 6.810072 4.132190 4.811312 22 C 6.622010 7.215992 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707100 1.466545 9.218336 9.076056 25 C 4.522073 4.152408 7.324299 5.119993 4.785253 26 C 9.082691 9.060443 2.503789 10.443884 10.427438 27 C 8.062443 7.476690 2.472041 9.353532 8.844233 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376123 8.636391 3.748345 10.648623 9.991172 30 C 10.406903 9.859904 4.259135 11.720179 11.229661 31 C 11.747964 11.072214 5.686526 13.045307 12.430076 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116627 4.454892 3.600491 5.440115 5.705876 34 H 2.947705 4.203569 4.620003 4.235614 5.206030 35 H 4.577520 3.790579 4.033220 5.596526 4.954526 36 H 3.410561 2.925402 5.315526 4.185843 3.783054 37 H 4.577639 4.560712 4.306409 5.530252 5.511777 38 H 3.955555 2.861756 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337455 4.694720 7.037924 4.003432 5.209355 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391183 4.668303 8.064580 5.860720 5.183907 45 H 9.207922 9.454704 2.733980 10.574560 10.798421 46 H 7.297925 6.518262 2.654316 8.542090 7.872330 47 H 11.200140 11.071680 4.642962 12.561960 12.449134 48 H 9.711854 8.716082 4.613208 10.926807 10.033999 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763975 8.793901 0.000000 24 C 7.855566 2.533940 9.729634 0.000000 25 C 2.084465 7.646397 5.213781 8.082013 0.000000 26 C 8.894183 3.025432 11.029767 1.398348 9.194417 27 C 8.061320 3.762843 9.671651 1.398261 7.945352 28 C 9.963828 4.404580 12.121821 2.416876 10.058858 29 C 9.225576 4.943088 10.895417 2.416971 8.927066 30 C 10.118805 5.206623 12.066169 2.792830 9.941438 31 C 11.367650 6.610790 13.329289 4.220242 11.045784 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771058 6.090846 4.616636 3.878311 34 H 2.644687 4.384656 5.191431 5.897540 4.125513 35 H 6.310059 4.835076 5.723786 4.810861 6.487525 36 H 5.977611 5.788435 4.313069 6.336926 6.423139 37 H 6.866266 4.695709 5.916853 5.335827 7.509461 38 H 3.744256 5.583458 5.056317 5.568232 3.225020 39 H 4.677007 7.180480 3.364923 7.309980 4.235177 40 H 4.579955 8.490242 2.155678 9.945888 5.813359 41 H 5.646064 9.351302 2.135780 9.736809 5.299499 42 H 1.077184 6.804312 4.890064 8.198333 3.140979 43 H 7.494798 1.076210 9.760311 2.939979 8.429554 44 H 3.124942 8.495847 5.741657 8.693350 1.076915 45 H 9.011454 2.729677 11.279777 2.155525 9.531985 46 H 7.459899 4.019055 8.763177 2.137852 7.239045 47 H 10.810590 5.065863 13.112111 3.397103 10.963989 48 H 9.577603 5.880652 11.040684 3.397269 9.060448 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683069 4.930829 6.780146 6.161288 6.991101 34 H 6.904070 6.389513 8.132984 7.699880 8.489139 35 H 6.154072 4.566849 7.078237 5.745396 6.907984 36 H 7.641031 6.261811 8.679115 7.487935 8.616832 37 H 6.509846 5.479137 7.585263 6.717498 7.680355 38 H 6.877189 5.237911 7.731417 6.311402 7.489392 39 H 8.691696 6.901285 9.567391 7.968600 9.250520 40 H 11.114509 10.187383 12.340975 11.509896 12.527417 41 H 11.112881 9.373156 12.032938 10.440333 11.731626 42 H 9.171239 8.561808 10.321327 9.782337 10.604337 43 H 2.918822 4.306079 4.251699 5.305728 5.288017 44 H 9.808534 8.415151 10.570418 9.286757 10.334989 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306412 3.327111 0.000000 34 H 9.856685 2.570084 1.773806 0.000000 35 H 8.143558 3.051623 4.220268 4.676700 0.000000 36 H 9.884986 2.508026 4.710711 4.521311 1.771463 37 H 8.978657 2.481899 4.887174 4.824643 1.768657 38 H 8.657702 4.021543 2.529932 3.476781 3.440754 39 H 10.394502 4.259547 4.486746 4.652163 3.443398 40 H 13.879119 4.514131 6.118355 4.702426 6.482707 41 H 12.867567 5.747764 6.554957 6.208622 5.499041 42 H 11.900098 4.686924 3.637227 2.543453 6.701525 43 H 6.622182 5.159572 4.588954 5.145644 5.893027 44 H 11.350339 6.844941 4.764527 5.173377 7.097587 45 H 4.571779 6.839148 5.867975 6.892914 6.635780 46 H 4.588670 5.532924 4.465429 5.913585 3.687777 47 H 2.665194 8.940581 7.656427 8.957675 8.102581 48 H 2.666931 8.006109 6.664014 8.250491 5.947629 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028817 4.587624 2.402014 0.000000 40 H 5.014956 6.205167 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213499 6.991143 4.555044 5.339317 4.215650 43 H 6.831302 5.669612 6.558445 8.232411 9.326656 44 H 7.099122 8.263963 3.743660 4.595570 6.582400 45 H 7.974345 6.750581 7.385400 9.197516 11.157812 46 H 5.407388 4.835850 4.356428 5.888412 9.426295 47 H 9.672786 8.510445 8.749158 10.620539 13.244716 48 H 7.710267 7.102963 6.418301 7.943954 11.844287 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389995 7.450777 0.000000 44 H 5.499781 4.153195 9.282433 0.000000 45 H 11.556347 9.167815 2.261199 10.224027 0.000000 46 H 8.355391 8.021524 4.768571 7.681454 4.279781 47 H 13.081439 11.122963 4.704107 11.483399 2.451529 48 H 10.377535 10.221815 6.322814 9.308893 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689626610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291297262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3424 2631. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 2 cycles NFock= 2 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 0.000000381 -0.000003433 -0.000002062 2 9 0.000000175 -0.000003789 -0.000001428 3 9 0.000000396 -0.000000415 -0.000001660 4 8 -0.000000050 0.000001458 0.000000514 5 7 -0.000000827 -0.000001925 0.000002860 6 7 0.000000321 0.000000231 -0.000001280 7 7 -0.000001018 -0.000000284 0.000003934 8 7 -0.000001342 -0.000002474 0.000004862 9 7 -0.000000210 0.000005654 0.000001886 10 6 0.000000021 -0.000000385 -0.000000207 11 6 0.000000504 -0.000000724 -0.000002153 12 6 -0.000000431 -0.000001965 0.000001233 13 6 0.000000120 -0.000000400 -0.000000615 14 6 0.000000933 0.000001064 -0.000003445 15 6 0.000000406 -0.000001112 -0.000001780 16 6 0.000000218 -0.000002095 -0.000001153 17 6 0.000000187 0.000001312 -0.000000396 18 6 0.000000205 -0.000000567 -0.000001004 19 6 0.000000309 -0.000002144 -0.000001543 20 6 0.000000260 0.000001337 -0.000000767 21 6 -0.000000999 -0.000003264 0.000003406 22 6 0.000000237 -0.000002569 -0.000001367 23 6 0.000000313 -0.000000409 -0.000001293 24 6 0.000000143 0.000000746 -0.000000416 25 6 -0.000001369 -0.000000695 0.000005091 26 6 0.000000163 0.000000092 -0.000000301 27 6 0.000000124 0.000002717 0.000000053 28 6 0.000000018 0.000001382 0.000000125 29 6 0.000000136 0.000003972 0.000000774 30 6 0.000000005 0.000003308 0.000000770 31 6 -0.000000361 0.000004531 0.000001500 32 1 0.000000622 -0.000002016 -0.000002795 33 1 -0.000000503 -0.000001713 0.000001705 34 1 -0.000000303 -0.000003455 0.000000581 35 1 0.000000824 0.000002349 -0.000002795 36 1 0.000001013 0.000001356 -0.000003695 37 1 0.000001271 0.000000759 -0.000004818 38 1 -0.000000412 0.000001513 0.000001855 39 1 0.000000117 0.000002651 0.000000019 40 1 0.000000346 -0.000003499 -0.000001982 41 1 0.000000273 0.000002666 -0.000000608 42 1 -0.000000919 -0.000004663 0.000002752 43 1 0.000000179 -0.000003499 -0.000001327 44 1 -0.000001567 0.000000346 0.000006176 45 1 0.000000110 -0.000001425 -0.000000715 46 1 0.000000119 0.000003195 0.000000044 47 1 -0.000000087 0.000000816 0.000000331 48 1 -0.000000051 0.000005465 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001974 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 0.000000023 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= 1.59D-11 DEPred=-2.44D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.54244799D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -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 0.000015 0.000004 NO Predicted change in Energy=-2.082094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591627 2.605002 2 9 0 -3.552940 -0.920443 1.743600 3 9 0 -6.929929 -0.948418 -1.487217 4 8 0 -0.781897 0.294396 -1.226501 5 7 0 -2.161041 1.985835 0.795417 6 7 0 1.557121 -1.052901 0.243443 7 7 0 -1.950183 2.721878 -0.316302 8 7 0 -3.767396 3.465822 0.787325 9 7 0 8.635603 0.817433 -1.739839 10 6 0 -1.499673 -0.194228 -0.122513 11 6 0 -0.867842 -1.558428 0.270552 12 6 0 -1.360711 0.809224 1.041887 13 6 0 -2.968095 -0.399482 -0.485018 14 6 0 -0.773113 -2.485099 -0.938206 15 6 0 0.485777 -1.379699 0.890912 16 6 0 -3.928623 -0.755491 0.453839 17 6 0 -3.409844 -0.237398 -1.795166 18 6 0 2.648439 -0.944557 1.073026 19 6 0 -5.262026 -0.945814 0.152890 20 6 0 -4.739064 -0.419194 -2.150572 21 6 0 -3.254273 2.433123 1.428321 22 6 0 2.387832 -1.199261 2.391997 23 6 0 -5.642920 -0.770314 -1.165490 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938414 3.596711 -0.272058 26 6 0 5.117092 -0.566039 1.250327 27 6 0 4.007920 -0.215450 -0.858606 28 6 0 6.324076 -0.208086 0.682061 29 6 0 5.210720 0.143312 -1.437222 30 6 0 6.377861 0.149770 -0.668837 31 6 0 7.623589 0.518345 -1.260293 32 1 0 -1.528126 -1.995596 1.020880 33 1 0 -0.314377 1.100773 1.115753 34 1 0 -1.681935 0.381184 1.986593 35 1 0 -0.089571 -2.061822 -1.669581 36 1 0 -1.750886 -2.614208 -1.399429 37 1 0 -0.400411 -3.461578 -0.634105 38 1 0 -1.004130 1.236106 -1.314573 39 1 0 -2.679878 0.031742 -2.543819 40 1 0 -5.973355 -1.216748 0.917407 41 1 0 -5.075843 -0.292642 -3.168440 42 1 0 -3.625281 1.984724 2.334752 43 1 0 3.061752 -1.176714 3.230776 44 1 0 -3.056490 4.353963 -1.028612 45 1 0 5.093241 -0.849796 2.293112 46 1 0 3.098781 -0.222772 -1.441255 47 1 0 7.227965 -0.206489 1.273747 48 1 0 5.254328 0.419963 -2.480720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327357 8.662339 3.073589 4.833562 7 N 5.861038 4.480907 6.296029 2.843593 1.349866 8 N 7.011088 4.494416 5.887331 4.798608 2.184217 9 N 9.332586 12.795121 15.667413 9.445972 11.151691 10 C 3.792999 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549700 2.879239 6.364107 2.397010 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824994 14 C 3.953189 4.167453 6.369394 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982118 4.282707 16 C 5.203664 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914635 4.311616 5.638738 19 C 6.511295 2.334947 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125808 4.594476 21 C 5.787858 3.381569 5.783219 4.211279 1.340071 22 C 1.711849 5.982551 10.096132 5.037034 5.778075 23 C 7.454657 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607270 11.057439 5.101442 6.625311 25 C 6.977963 4.984497 6.169846 4.057933 2.082963 26 C 4.699758 8.691281 12.360060 6.455470 7.725945 27 C 4.959936 8.027147 10.980389 4.830904 6.755556 28 C 6.070184 9.959406 13.450744 7.374954 8.764893 29 C 6.275319 9.383546 12.189739 5.998223 7.919749 30 C 6.752023 10.275505 13.378080 7.182899 8.855960 31 C 8.175697 11.662258 14.629005 8.408536 10.105368 32 H 2.792024 2.403778 6.047033 3.294182 4.037723 33 H 3.250931 3.868824 7.398660 2.520907 2.072708 34 H 3.180736 2.292147 6.432467 3.337899 2.055079 35 H 4.378748 4.994744 6.932779 2.495476 5.172111 36 H 4.823059 3.999358 5.441052 3.070638 5.113313 37 H 3.908734 4.695667 7.048289 3.821493 5.900650 38 H 5.136585 4.527644 6.317994 0.971577 2.520436 39 H 6.388163 4.477818 4.487767 2.325220 3.903610 40 H 6.927739 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646003 2.965585 5.842214 4.860511 2.124512 43 H 2.444682 6.784653 11.051935 6.066722 6.573451 44 H 7.932862 5.979212 6.582483 4.657576 3.120407 45 H 4.431690 8.663913 12.603858 6.943637 7.931488 46 H 4.881839 7.407795 10.055033 3.920872 6.127509 47 H 6.771005 10.814731 14.443661 8.405951 9.653420 48 H 7.094600 9.859490 12.301042 6.166429 8.256678 6 7 8 9 10 6 N 0.000000 7 N 5.182996 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585279 10.849527 12.931933 0.000000 10 C 3.196128 2.957057 4.400720 10.313245 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552290 2.418759 3.593668 10.376144 1.543390 13 C 4.629815 3.287476 4.147085 11.734618 1.526369 14 C 2.979510 5.374464 6.881616 10.003663 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074240 4.237533 12.850918 2.558710 17 C 5.430627 3.615931 4.528900 12.091671 2.539366 18 C 1.375108 6.043203 7.790764 6.845652 4.381682 19 C 6.820589 4.963910 4.700953 14.136320 3.846561 20 C 6.765710 4.583528 4.966761 13.437993 3.828483 21 C 6.058532 2.197211 1.319333 12.410352 3.519472 22 C 2.308199 6.444267 7.888269 7.757175 4.737673 23 C 7.342039 5.152944 5.027517 14.378006 4.311168 24 C 2.445796 6.799584 8.708865 5.379373 5.489846 25 C 6.488026 1.320565 1.351530 11.993192 4.057532 26 C 3.731520 7.950541 9.767518 4.820270 6.767903 27 C 2.814649 6.664907 8.758789 4.822745 5.556605 28 C 4.861066 8.834296 10.739948 3.501492 7.865023 29 C 4.195753 7.693114 9.828237 3.503690 6.846296 30 C 5.051554 8.723321 10.772318 2.586546 7.903945 31 C 6.444538 9.869336 11.942985 1.159134 9.221508 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983579 2.711940 4.198173 9.398767 2.148315 34 H 3.947994 3.294560 3.911826 10.978533 2.193775 35 H 2.718304 5.308204 7.079381 9.188238 2.805301 36 H 4.009940 5.448549 6.768675 10.944003 2.747712 37 H 3.225484 6.382626 7.832364 10.058933 3.485065 38 H 3.771866 2.024619 4.126166 9.658187 1.926766 39 H 5.186274 3.568069 4.906334 11.371183 2.703085 40 H 7.562350 5.763741 5.177802 14.987344 4.705402 41 H 7.497677 5.195360 5.611253 13.830290 4.698548 42 H 6.360663 3.221403 2.146713 12.972823 3.912058 43 H 3.347149 7.273257 8.611670 7.729906 5.745992 44 H 7.220644 2.096426 2.142850 12.235928 4.891905 45 H 4.092253 8.317194 9.970097 5.620736 7.052058 46 H 2.429822 5.952186 8.106582 5.641594 4.783897 47 H 5.825497 9.764323 11.602605 3.480167 8.838629 48 H 4.822835 7.866925 10.067218 3.484237 7.180174 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376072 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792490 2.524273 3.430221 5.995457 5.367903 22 C 3.902427 4.461881 6.132113 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508039 6.981460 5.285545 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151605 26 C 6.145261 6.625461 8.270998 6.570159 4.715963 27 C 5.181857 5.786539 6.988434 5.293007 4.101437 28 C 7.329150 7.760177 9.367131 7.627592 5.958359 29 C 6.539214 7.055007 8.251928 6.554679 5.483143 30 C 7.503372 7.952795 9.363885 7.625715 6.284007 31 C 8.874732 9.279132 10.659607 8.923510 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164087 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747317 3.731812 39 H 3.705780 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039497 3.415598 5.665203 6.461241 41 H 5.579978 5.722164 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750659 6.231086 5.504981 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785242 7.210738 7.007646 45 H 6.334620 6.780222 8.538496 6.894182 4.845171 46 H 4.521985 5.207502 6.144314 4.512510 3.688532 47 H 8.268992 8.651635 10.348436 8.608255 6.854202 48 H 6.997463 7.504600 8.500738 6.866497 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188884 6.810064 4.132192 4.811318 22 C 6.622008 7.215992 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707100 1.466546 9.218333 9.076056 25 C 4.522069 4.152408 7.324295 5.119989 4.785253 26 C 9.082690 9.060445 2.503789 10.443883 10.427439 27 C 8.062436 7.476687 2.472041 9.353526 8.844231 28 C 10.269839 10.044237 3.769026 11.621619 11.421972 29 C 9.376116 8.636387 3.748345 10.648618 9.991170 30 C 10.406897 9.859902 4.259134 11.720175 11.229660 31 C 11.747958 11.072212 5.686526 13.045302 12.430075 32 H 2.760758 3.816050 4.307098 3.974602 4.780509 33 H 4.116627 4.454892 3.600484 5.440115 5.705877 34 H 2.947706 4.203571 4.619993 4.235616 5.206032 35 H 4.577525 3.790581 4.033221 5.596531 4.954530 36 H 3.410567 2.925401 5.315527 4.185849 3.783055 37 H 4.577643 4.560711 4.306411 5.530256 5.511777 38 H 3.955554 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337459 4.694727 7.037912 4.003437 5.209363 43 H 7.533535 8.247664 2.209210 8.877611 9.507127 44 H 5.391177 4.668303 8.064577 5.860714 5.183905 45 H 9.207923 9.454707 2.733980 10.574560 10.798424 46 H 7.297916 6.518256 2.654315 8.542083 7.872326 47 H 11.200139 11.071683 4.642962 12.561958 12.449136 48 H 9.711845 8.716076 4.613208 10.926800 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763979 8.793900 0.000000 24 C 7.855552 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213778 8.082004 0.000000 26 C 8.894178 3.025433 11.029767 1.398348 9.194418 27 C 8.061291 3.762843 9.671648 1.398261 7.945324 28 C 9.963818 4.404580 12.121821 2.416876 10.058855 29 C 9.225545 4.943087 10.895414 2.416971 8.927035 30 C 10.118783 5.206622 12.066167 2.792830 9.941419 31 C 11.367625 6.610790 13.329287 4.220241 11.045762 32 H 4.770654 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616623 3.878311 34 H 2.644687 4.384650 5.191433 5.897526 4.125513 35 H 6.310061 4.835075 5.723791 4.810863 6.487525 36 H 5.977615 5.788434 4.313073 6.336928 6.423138 37 H 6.866268 4.695708 5.916855 5.335833 7.509460 38 H 3.744257 5.583464 5.056315 5.568230 3.225020 39 H 4.677013 7.180482 3.364923 7.309981 4.235180 40 H 4.579955 8.490239 2.155678 9.945884 5.813353 41 H 5.646071 9.351302 2.135780 9.736810 5.299500 42 H 1.077184 6.804305 4.890071 8.198317 3.140979 43 H 7.494794 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495851 5.741652 8.693343 1.076915 45 H 9.011460 2.729678 11.279778 2.155525 9.531999 46 H 7.459861 4.019054 8.763172 2.137852 7.239005 47 H 10.810586 5.065863 13.112111 3.397103 10.963992 48 H 9.577563 5.880651 11.040680 3.397268 9.060406 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683065 4.930800 6.780137 6.161259 6.991081 34 H 6.904063 6.389490 8.132973 7.699856 8.489120 35 H 6.154070 4.566859 7.078236 5.745406 6.907988 36 H 7.641030 6.261819 8.679115 7.487944 8.616836 37 H 6.509845 5.479154 7.585264 6.717516 7.680365 38 H 6.877194 5.237897 7.731419 6.311386 7.489384 39 H 8.691699 6.901282 9.567393 7.968597 9.250520 40 H 11.114507 10.187378 12.340972 11.509890 12.527412 41 H 11.112883 9.373156 12.032941 10.440333 11.731627 42 H 9.171230 8.561779 10.321314 9.782306 10.604313 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808538 8.415125 10.570417 9.286727 10.334972 45 H 1.080966 3.393176 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306390 3.327114 0.000000 34 H 9.856665 2.570086 1.773806 0.000000 35 H 8.143563 3.051623 4.220264 4.676698 0.000000 36 H 9.884990 2.508027 4.710709 4.521313 1.771463 37 H 8.978668 2.481898 4.887173 4.824643 1.768657 38 H 8.657693 4.021543 2.529932 3.476781 3.440753 39 H 10.394501 4.259543 4.486746 4.652164 3.443399 40 H 13.879114 4.514130 6.118355 4.702428 6.482713 41 H 12.867568 5.747760 6.554958 6.208625 5.499044 42 H 11.900071 4.686925 3.637226 2.543453 6.701527 43 H 6.622181 5.159572 4.588957 5.145639 5.893026 44 H 11.350318 6.844940 4.764527 5.173377 7.097587 45 H 4.571778 6.839147 5.867983 6.892914 6.635773 46 H 4.588670 5.532926 4.465390 5.913556 3.687794 47 H 2.665194 8.940580 7.656424 8.957669 8.102578 48 H 2.666931 8.006110 6.663978 8.250463 5.947644 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784950 0.000000 39 H 3.028812 4.587621 2.402014 0.000000 40 H 5.014964 6.205172 5.974230 4.938198 0.000000 41 H 4.424297 6.190693 4.727869 2.497203 4.284116 42 H 6.213505 6.991146 4.555046 5.339324 4.215654 43 H 6.831301 5.669611 6.558452 8.232414 9.326652 44 H 7.099120 8.263962 3.743660 4.595572 6.582393 45 H 7.974339 6.750571 7.385412 9.197521 11.157811 46 H 5.407401 4.835876 4.356403 5.888406 9.426288 47 H 9.672784 8.510442 8.749164 10.620542 13.244714 48 H 7.710280 7.102987 6.418277 7.943949 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129898 0.000000 43 H 10.389996 7.450770 0.000000 44 H 5.499780 4.153195 9.282438 0.000000 45 H 11.556351 9.167817 2.261202 10.224044 0.000000 46 H 8.355389 8.021489 4.768569 7.681415 4.279781 47 H 13.081443 11.122954 4.704108 11.483405 2.451530 48 H 10.377533 10.221777 6.322812 9.308849 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693838356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295508980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000003520 -0.000002093 2 9 0.000000214 -0.000003805 -0.000001328 3 9 0.000000421 -0.000000416 -0.000001654 4 8 -0.000000066 0.000001425 0.000000533 5 7 -0.000000825 -0.000001915 0.000002854 6 7 0.000000303 0.000000208 -0.000001194 7 7 -0.000001037 -0.000000179 0.000003897 8 7 -0.000001383 -0.000002516 0.000004885 9 7 -0.000000175 0.000005661 0.000001889 10 6 0.000000078 -0.000000361 -0.000000252 11 6 0.000000544 -0.000000684 -0.000002080 12 6 -0.000000347 -0.000002043 0.000001212 13 6 0.000000172 -0.000000407 -0.000000622 14 6 0.000000934 0.000001062 -0.000003444 15 6 0.000000380 -0.000001046 -0.000001816 16 6 0.000000210 -0.000002075 -0.000001244 17 6 0.000000109 0.000001319 -0.000000441 18 6 0.000000342 -0.000000578 -0.000001033 19 6 0.000000233 -0.000002159 -0.000001572 20 6 0.000000265 0.000001332 -0.000000731 21 6 -0.000001087 -0.000003214 0.000003409 22 6 0.000000224 -0.000002479 -0.000001446 23 6 0.000000344 -0.000000392 -0.000001338 24 6 0.000000126 0.000000730 -0.000000397 25 6 -0.000001277 -0.000000740 0.000005091 26 6 0.000000005 0.000000087 -0.000000330 27 6 0.000000076 0.000002664 0.000000175 28 6 -0.000000043 0.000001313 0.000000374 29 6 -0.000000085 0.000003953 0.000000658 30 6 -0.000000023 0.000003299 0.000000788 31 6 -0.000000116 0.000004601 0.000001339 32 1 0.000000631 -0.000002021 -0.000002802 33 1 -0.000000529 -0.000001720 0.000001720 34 1 -0.000000334 -0.000003448 0.000000602 35 1 0.000000822 0.000002350 -0.000002799 36 1 0.000001004 0.000001358 -0.000003702 37 1 0.000001267 0.000000751 -0.000004818 38 1 -0.000000404 0.000001516 0.000001855 39 1 0.000000110 0.000002649 0.000000038 40 1 0.000000347 -0.000003507 -0.000001966 41 1 0.000000282 0.000002664 -0.000000573 42 1 -0.000000925 -0.000004671 0.000002761 43 1 0.000000181 -0.000003495 -0.000001319 44 1 -0.000001572 0.000000354 0.000006181 45 1 0.000000129 -0.000001396 -0.000000734 46 1 0.000000151 0.000003189 0.000000038 47 1 -0.000000024 0.000000834 0.000000349 48 1 -0.000000023 0.000005467 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001974 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 0.000000025 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.36D-11 DEPred=-2.08D-12 R= 6.55D+00 Trust test= 6.55D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-9.69482022D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 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-3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 0.00000 -0.00000 -0.00000 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.372807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735229 -1.591613 2.605003 2 9 0 -3.552943 -0.920461 1.743594 3 9 0 -6.929923 -0.948425 -1.487233 4 8 0 -0.781896 0.294411 -1.226490 5 7 0 -2.161055 1.985835 0.795431 6 7 0 1.557124 -1.052896 0.243442 7 7 0 -1.950190 2.721887 -0.316280 8 7 0 -3.767416 3.465815 0.787336 9 7 0 8.635614 0.817399 -1.739851 10 6 0 -1.499674 -0.194222 -0.122508 11 6 0 -0.867839 -1.558421 0.270553 12 6 0 -1.360722 0.809225 1.041899 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773109 -2.485088 -0.938208 15 6 0 0.485779 -1.379690 0.890912 16 6 0 -3.928624 -0.755500 0.453833 17 6 0 -3.409840 -0.237386 -1.795166 18 6 0 2.648442 -0.944550 1.073025 19 6 0 -5.262025 -0.945827 0.152878 20 6 0 -4.739058 -0.419185 -2.150577 21 6 0 -3.254294 2.433113 1.428328 22 6 0 2.387834 -1.199247 2.391996 23 6 0 -5.642916 -0.770318 -1.165501 24 6 0 3.942550 -0.573192 0.491532 25 6 0 -2.938426 3.596716 -0.272038 26 6 0 5.117092 -0.566012 1.250330 27 6 0 4.007930 -0.215483 -0.858618 28 6 0 6.324078 -0.208068 0.682061 29 6 0 5.210731 0.143270 -1.437237 30 6 0 6.377868 0.149753 -0.668846 31 6 0 7.623598 0.518319 -1.260304 32 1 0 -1.528121 -1.995593 1.020880 33 1 0 -0.314390 1.100777 1.115773 34 1 0 -1.681950 0.381179 1.986600 35 1 0 -0.089569 -2.061806 -1.669583 36 1 0 -1.750882 -2.614198 -1.399431 37 1 0 -0.400403 -3.461567 -0.634111 38 1 0 -1.004129 1.236121 -1.314557 39 1 0 -2.679874 0.031763 -2.543815 40 1 0 -5.973355 -1.216770 0.917391 41 1 0 -5.075835 -0.292627 -3.168446 42 1 0 -3.625309 1.984706 2.334753 43 1 0 3.061755 -1.176700 3.230776 44 1 0 -3.056498 4.353972 -1.028587 45 1 0 5.093236 -0.849740 2.293123 46 1 0 3.098794 -0.222824 -1.441272 47 1 0 7.227963 -0.206451 1.273752 48 1 0 5.254343 0.419894 -2.480742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425030 0.000000 3 F 8.712901 4.673652 0.000000 4 O 4.532007 4.239813 6.277808 0.000000 5 N 4.945821 3.359006 6.046697 2.975090 0.000000 6 N 2.557870 5.327362 8.662339 3.073589 4.833573 7 N 5.861029 4.480914 6.296035 2.843595 1.349866 8 N 7.011084 4.494423 5.887327 4.798607 2.184217 9 N 9.332587 12.795135 15.667415 9.445980 11.151724 10 C 3.792995 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549694 2.879240 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953192 4.167445 6.369389 2.794422 4.992098 15 C 1.745063 4.153220 7.799629 2.982114 4.282710 16 C 5.203666 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311613 5.638748 19 C 6.511299 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101551 2.349470 4.125808 4.594474 21 C 5.787856 3.381573 5.783212 4.211278 1.340071 22 C 1.711849 5.982557 10.096135 5.037027 5.778076 23 C 7.454660 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607278 11.057440 5.101443 6.625327 25 C 6.977956 4.984505 6.169850 4.057933 2.082963 26 C 4.699758 8.691286 12.360060 6.455464 7.725948 27 C 4.959937 8.027160 10.980391 4.830916 6.755594 28 C 6.070184 9.959413 13.450744 7.374951 8.764903 29 C 6.275320 9.383560 12.189741 5.998236 7.919790 30 C 6.752023 10.275516 13.378081 7.182904 8.855987 31 C 8.175698 11.662271 14.629006 8.408543 10.105398 32 H 2.792024 2.403774 6.047037 3.294182 4.037722 33 H 3.250919 3.868823 7.398659 2.520909 2.072708 34 H 3.180737 2.292146 6.432463 3.337900 2.055079 35 H 4.378750 4.994738 6.932771 2.495477 5.172112 36 H 4.823061 3.999347 5.441045 3.070643 5.113312 37 H 3.908740 4.695659 7.048286 3.821494 5.900650 38 H 5.136575 4.527647 6.317997 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325220 3.903605 40 H 6.927744 2.574646 2.601779 5.816454 4.980480 41 H 8.293886 5.180879 2.587313 4.749076 5.422144 42 H 5.646006 2.965586 5.842201 4.860509 2.124513 43 H 2.444681 6.784659 11.051939 6.066715 6.573452 44 H 7.932853 5.979222 6.582491 4.657577 3.120407 45 H 4.431690 8.663914 12.603857 6.943625 7.931476 46 H 4.881840 7.407812 10.055037 3.920895 6.127562 47 H 6.771004 10.814735 14.443660 8.405945 9.653422 48 H 7.094601 9.859506 12.301045 6.166448 8.256731 6 7 8 9 10 6 N 0.000000 7 N 5.183004 0.000000 8 N 7.004662 2.252489 0.000000 9 N 7.585280 10.849556 12.931973 0.000000 10 C 3.196132 2.957060 4.400720 10.313256 0.000000 11 C 2.477244 4.453863 5.823878 10.000093 1.553948 12 C 3.552302 2.418760 3.593668 10.376171 1.543390 13 C 4.629817 3.287481 4.147084 11.734625 1.526369 14 C 2.979506 5.374467 6.881614 10.003655 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497830 4.074248 4.237536 12.850927 2.558710 17 C 5.430627 3.615934 4.528893 12.091674 2.539367 18 C 1.375108 6.043207 7.790775 6.845653 4.381685 19 C 6.820591 4.963918 4.700954 14.136327 3.846561 20 C 6.765710 4.583532 4.966754 13.437994 3.828483 21 C 6.058544 2.197211 1.319333 12.410391 3.519470 22 C 2.308199 6.444262 7.888272 7.757176 4.737671 23 C 7.342040 5.152950 5.027513 14.378009 4.311168 24 C 2.445796 6.799595 8.708883 5.379374 5.489851 25 C 6.488033 1.320565 1.351530 11.993225 4.057533 26 C 3.731521 7.950536 9.767521 4.820270 6.767903 27 C 2.814648 6.664943 8.758831 4.822746 5.556619 28 C 4.861066 8.834298 10.739960 3.501491 7.865025 29 C 4.195752 7.693153 9.828283 3.503691 6.846310 30 C 5.051555 8.723344 10.772349 2.586546 7.903953 31 C 6.444538 9.869362 11.943021 1.159134 9.221518 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983594 2.711939 4.198174 9.398800 2.148316 34 H 3.948009 3.294560 3.911826 10.978564 2.193774 35 H 2.718301 5.308207 7.079378 9.188230 2.805300 36 H 4.009938 5.448554 6.768671 10.943996 2.747712 37 H 3.225478 6.382629 7.832362 10.058917 3.485065 38 H 3.771867 2.024620 4.126165 9.658201 1.926766 39 H 5.186274 3.568069 4.906325 11.371184 2.703085 40 H 7.562352 5.763750 5.177806 14.987352 4.705402 41 H 7.497676 5.195363 5.611243 13.830288 4.698548 42 H 6.360677 3.221403 2.146713 12.972865 3.912055 43 H 3.347148 7.273251 8.611673 7.729908 5.745991 44 H 7.220650 2.096426 2.142850 12.235960 4.891907 45 H 4.092255 8.317173 9.970084 5.620736 7.052053 46 H 2.429820 5.952241 8.106638 5.641594 4.783918 47 H 5.825498 9.764316 11.602607 3.480166 8.838628 48 H 4.822833 7.866980 10.067279 3.484238 7.180193 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867702 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858306 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376082 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811212 20 C 4.705961 4.807707 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430217 5.995454 5.367908 22 C 3.902427 4.461883 6.132113 4.768145 2.429738 23 C 5.048239 5.069985 2.784825 5.167893 6.493156 24 C 4.915216 5.508055 6.981463 5.285541 3.572003 25 C 5.581861 3.462035 4.001977 6.490047 6.151605 26 C 6.145261 6.625466 8.270998 6.570162 4.715963 27 C 5.181856 5.786572 6.988443 5.292993 4.101436 28 C 7.329151 7.760188 9.367132 7.627591 5.958359 29 C 6.539213 7.055041 8.251938 6.554665 5.483143 30 C 7.503372 7.952819 9.363891 7.625707 6.284007 31 C 8.874732 9.279158 10.659613 8.923502 7.692764 32 H 1.090909 2.809887 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893526 4.194756 3.000040 35 H 2.150169 4.148588 3.528799 1.086877 2.711539 36 H 2.164087 4.222811 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542352 4.879643 40 H 5.157656 5.039497 3.415598 5.665195 6.461242 41 H 5.579980 5.722162 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750652 6.231081 5.504987 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436955 4.441599 4.785247 7.210740 7.007645 45 H 6.334622 6.780214 8.538492 6.894191 4.845173 46 H 4.521984 5.207547 6.144327 4.512487 3.688532 47 H 8.268993 8.651639 10.348435 8.608258 6.854203 48 H 6.997462 7.504643 8.500751 6.866478 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188875 6.810077 4.132189 4.811309 22 C 6.622011 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873375 7.707100 1.466545 9.218337 9.076055 25 C 4.522076 4.152408 7.324301 5.119996 4.785253 26 C 9.082692 9.060442 2.503789 10.443885 10.427436 27 C 8.062446 7.476691 2.472041 9.353534 8.844233 28 C 10.269842 10.044235 3.769026 11.621622 11.421970 29 C 9.376126 8.636391 3.748345 10.648625 9.991172 30 C 10.406904 9.859904 4.259135 11.720180 11.229660 31 C 11.747966 11.072214 5.686526 13.045309 12.430075 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116627 4.454892 3.600495 5.440115 5.705876 34 H 2.947704 4.203568 4.620008 4.235613 5.206028 35 H 4.577518 3.790578 4.033220 5.596523 4.954524 36 H 3.410557 2.925403 5.315526 4.185839 3.783054 37 H 4.577637 4.560712 4.306408 5.530250 5.511777 38 H 3.955556 2.861757 4.878233 5.004392 4.169972 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858597 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337453 4.694716 7.037929 4.003429 5.209350 43 H 7.533539 8.247663 2.209210 8.877616 9.507128 44 H 5.391186 4.668305 8.064580 5.860724 5.183908 45 H 9.207922 9.454702 2.733980 10.574560 10.798420 46 H 7.297929 6.518264 2.654316 8.542092 7.872331 47 H 11.200141 11.071679 4.642962 12.561960 12.449132 48 H 9.711857 8.716083 4.613208 10.926809 10.033999 21 22 23 24 25 21 C 0.000000 22 C 6.779108 0.000000 23 C 4.763972 8.793902 0.000000 24 C 7.855573 2.533940 9.729634 0.000000 25 C 2.084465 7.646397 5.213783 8.082017 0.000000 26 C 8.894186 3.025432 11.029767 1.398348 9.194415 27 C 8.061333 3.762844 9.671652 1.398261 7.945363 28 C 9.963832 4.404580 12.121821 2.416876 10.058859 29 C 9.225589 4.943088 10.895418 2.416971 8.927078 30 C 10.118815 5.206623 12.066169 2.792830 9.941445 31 C 11.367661 6.610790 13.329289 4.220241 11.045792 32 H 4.770652 4.224788 4.817997 5.677295 5.910543 33 H 3.242815 3.771057 6.090846 4.616642 3.878311 34 H 2.644687 4.384659 5.191429 5.897547 4.125513 35 H 6.310058 4.835076 5.723784 4.810860 6.487525 36 H 5.977609 5.788435 4.313066 6.336925 6.423139 37 H 6.866265 4.695709 5.916852 5.335824 7.509461 38 H 3.744256 5.583455 5.056318 5.568232 3.225020 39 H 4.677004 7.180479 3.364922 7.309979 4.235175 40 H 4.579955 8.490244 2.155678 9.945889 5.813362 41 H 5.646060 9.351301 2.135780 9.736808 5.299498 42 H 1.077184 6.804316 4.890059 8.198341 3.140979 43 H 7.494801 1.076210 9.760312 2.939980 8.429553 44 H 3.124942 8.495845 5.741660 8.693353 1.076915 45 H 9.011452 2.729676 11.279776 2.155525 9.531979 46 H 7.459915 4.019055 8.763178 2.137852 7.239061 47 H 10.810592 5.065862 13.112110 3.397103 10.963987 48 H 9.577620 5.880652 11.040685 3.397268 9.060465 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801118 6.111396 8.060215 7.485265 8.364350 33 H 5.683070 4.930842 6.780149 6.161301 6.991110 34 H 6.904074 6.389523 8.132989 7.699891 8.489147 35 H 6.154073 4.566845 7.078237 5.745392 6.907982 36 H 7.641032 6.261807 8.679116 7.487931 8.616830 37 H 6.509848 5.479130 7.585263 6.717491 7.680351 38 H 6.877186 5.237917 7.731415 6.311407 7.489394 39 H 8.691694 6.901285 9.567389 7.968600 9.250519 40 H 11.114510 10.187385 12.340976 11.509898 12.527419 41 H 11.112879 9.373156 12.032937 10.440332 11.731625 42 H 9.171243 8.561821 10.321334 9.782351 10.604348 43 H 2.918821 4.306080 4.251699 5.305729 5.288018 44 H 9.808531 8.415162 10.570417 9.286769 10.334995 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306422 3.327110 0.000000 34 H 9.856694 2.570082 1.773806 0.000000 35 H 8.143556 3.051623 4.220270 4.676700 0.000000 36 H 9.884983 2.508026 4.710711 4.521309 1.771463 37 H 8.978652 2.481899 4.887175 4.824643 1.768657 38 H 8.657705 4.021543 2.529933 3.476781 3.440754 39 H 10.394501 4.259549 4.486746 4.652162 3.443398 40 H 13.879121 4.514131 6.118355 4.702425 6.482704 41 H 12.867565 5.747766 6.554957 6.208621 5.499040 42 H 11.900110 4.686922 3.637228 2.543453 6.701524 43 H 6.622182 5.159572 4.588953 5.145648 5.893027 44 H 11.350347 6.844942 4.764527 5.173377 7.097588 45 H 4.571778 6.839149 5.867972 6.892915 6.635783 46 H 4.588670 5.532923 4.465447 5.913598 3.687769 47 H 2.665194 8.940581 7.656428 8.957679 8.102582 48 H 2.666931 8.006107 6.664031 8.250504 5.947623 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402014 0.000000 40 H 5.014952 6.205164 5.974233 4.938198 0.000000 41 H 4.424299 6.190694 4.727871 2.497203 4.284116 42 H 6.213495 6.991141 4.555044 5.339313 4.215647 43 H 6.831302 5.669613 6.558443 8.232410 9.326658 44 H 7.099123 8.263964 3.743660 4.595569 6.582405 45 H 7.974348 6.750586 7.385394 9.197514 11.157813 46 H 5.407382 4.835839 4.356439 5.888414 9.426298 47 H 9.672787 8.510446 8.749155 10.620536 13.244717 48 H 7.710262 7.102953 6.418310 7.943955 11.844289 41 42 43 44 45 41 H 0.000000 42 H 6.129883 0.000000 43 H 10.389995 7.450782 0.000000 44 H 5.499782 4.153195 9.282431 0.000000 45 H 11.556346 9.167816 2.261197 10.224018 0.000000 46 H 8.355391 8.021540 4.768572 7.681471 4.279781 47 H 13.081437 11.122967 4.704106 11.483395 2.451529 48 H 10.377534 10.221832 6.322815 9.308910 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687914310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3289584974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3016 1915. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000383 -0.000003352 -0.000002008 2 9 0.000000132 -0.000003790 -0.000001460 3 9 0.000000381 -0.000000417 -0.000001660 4 8 -0.000000091 0.000001550 0.000000530 5 7 -0.000000704 -0.000001936 0.000002716 6 7 0.000000464 0.000000268 -0.000001319 7 7 -0.000001062 -0.000000361 0.000004008 8 7 -0.000001378 -0.000002411 0.000004803 9 7 -0.000000345 0.000005622 0.000001919 10 6 -0.000000012 -0.000000356 -0.000000208 11 6 0.000000456 -0.000000724 -0.000002214 12 6 -0.000000475 -0.000001904 0.000001234 13 6 0.000000111 -0.000000381 -0.000000624 14 6 0.000000921 0.000001025 -0.000003469 15 6 0.000000451 -0.000001190 -0.000001713 16 6 0.000000229 -0.000002111 -0.000001085 17 6 0.000000223 0.000001310 -0.000000382 18 6 0.000000055 -0.000000548 -0.000000948 19 6 0.000000357 -0.000002141 -0.000001483 20 6 0.000000268 0.000001343 -0.000000788 21 6 -0.000000958 -0.000003295 0.000003459 22 6 0.000000277 -0.000002638 -0.000001425 23 6 0.000000277 -0.000000410 -0.000001346 24 6 0.000000086 0.000000735 -0.000000382 25 6 -0.000001349 -0.000000698 0.000005091 26 6 0.000000197 0.000000078 -0.000000287 27 6 0.000000101 0.000002739 0.000000013 28 6 0.000000027 0.000001353 0.000000221 29 6 0.000000041 0.000003971 0.000000723 30 6 -0.000000156 0.000003257 0.000000832 31 6 0.000000046 0.000004647 0.000001372 32 1 0.000000606 -0.000002028 -0.000002779 33 1 -0.000000514 -0.000001704 0.000001691 34 1 -0.000000283 -0.000003491 0.000000597 35 1 0.000000840 0.000002364 -0.000002800 36 1 0.000001015 0.000001356 -0.000003687 37 1 0.000001279 0.000000756 -0.000004810 38 1 -0.000000399 0.000001469 0.000001868 39 1 0.000000117 0.000002647 0.000000016 40 1 0.000000334 -0.000003498 -0.000001979 41 1 0.000000269 0.000002665 -0.000000618 42 1 -0.000000938 -0.000004678 0.000002786 43 1 0.000000160 -0.000003503 -0.000001345 44 1 -0.000001572 0.000000345 0.000006176 45 1 0.000000110 -0.000001436 -0.000000711 46 1 0.000000121 0.000003202 0.000000046 47 1 -0.000000063 0.000000817 0.000000324 48 1 -0.000000035 0.000005482 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001974 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 0.000000036 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= 8.19D-12 DEPred=-4.37D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.36225641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 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-0.00000 2.09034 A78 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 0.00001 -1.01600 D11 1.05722 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0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000034 0.000004 NO Predicted change in Energy=-1.126871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591635 2.605003 2 9 0 -3.552938 -0.920434 1.743604 3 9 0 -6.929932 -0.948415 -1.487209 4 8 0 -0.781897 0.294388 -1.226506 5 7 0 -2.161034 1.985836 0.795409 6 7 0 1.557119 -1.052903 0.243444 7 7 0 -1.950178 2.721873 -0.316313 8 7 0 -3.767385 3.465826 0.787316 9 7 0 8.635596 0.817453 -1.739834 10 6 0 -1.499672 -0.194232 -0.122516 11 6 0 -0.867843 -1.558432 0.270553 12 6 0 -1.360706 0.809224 1.041881 13 6 0 -2.968095 -0.399484 -0.485018 14 6 0 -0.773116 -2.485106 -0.938203 15 6 0 0.485775 -1.379703 0.890913 16 6 0 -3.928623 -0.755486 0.453842 17 6 0 -3.409845 -0.237404 -1.795165 18 6 0 2.648437 -0.944561 1.073027 19 6 0 -5.262027 -0.945807 0.152896 20 6 0 -4.739066 -0.419199 -2.150569 21 6 0 -3.254263 2.433128 1.428315 22 6 0 2.387831 -1.199268 2.391997 23 6 0 -5.642922 -0.770313 -1.165485 24 6 0 3.942543 -0.573193 0.491537 25 6 0 -2.938407 3.596709 -0.272070 26 6 0 5.117093 -0.566057 1.250324 27 6 0 4.007913 -0.215428 -0.858598 28 6 0 6.324076 -0.208099 0.682059 29 6 0 5.210712 0.143339 -1.437213 30 6 0 6.377856 0.149780 -0.668833 31 6 0 7.623583 0.518360 -1.260288 32 1 0 -1.528128 -1.995597 1.020881 33 1 0 -0.314371 1.100771 1.115743 34 1 0 -1.681928 0.381187 1.986589 35 1 0 -0.089572 -2.061832 -1.669578 36 1 0 -1.750889 -2.614214 -1.399427 37 1 0 -0.400415 -3.461585 -0.634100 38 1 0 -1.004129 1.236098 -1.314581 39 1 0 -2.679880 0.031730 -2.543821 40 1 0 -5.973355 -1.216736 0.917415 41 1 0 -5.075846 -0.292651 -3.168438 42 1 0 -3.625269 1.984734 2.334749 43 1 0 3.061751 -1.176722 3.230777 44 1 0 -3.056483 4.353957 -1.028626 45 1 0 5.093245 -0.849834 2.293104 46 1 0 3.098771 -0.222737 -1.441243 47 1 0 7.227968 -0.206517 1.273741 48 1 0 5.254317 0.420008 -2.480707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532019 4.239813 6.277807 0.000000 5 N 4.945830 3.358999 6.046698 2.975089 0.000000 6 N 2.557870 5.327355 8.662339 3.073588 4.833556 7 N 5.861043 4.480904 6.296027 2.843592 1.349866 8 N 7.011091 4.494414 5.887333 4.798608 2.184217 9 N 9.332586 12.795115 15.667411 9.445967 11.151673 10 C 3.793001 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549704 2.879238 6.364108 2.397009 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824994 14 C 3.953187 4.167457 6.369397 2.794419 4.992098 15 C 1.745062 4.153218 7.799627 2.982119 4.282706 16 C 5.203664 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635024 18 C 2.534962 6.237573 9.914635 4.311617 5.638733 19 C 6.511294 2.334947 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125807 4.594478 21 C 5.787860 3.381567 5.783222 4.211279 1.340071 22 C 1.711849 5.982550 10.096131 5.037037 5.778075 23 C 7.454657 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607266 11.057438 5.101441 6.625302 25 C 6.977968 4.984493 6.169845 4.057932 2.082963 26 C 4.699758 8.691280 12.360060 6.455473 7.725946 27 C 4.959936 8.027139 10.980386 4.830895 6.755532 28 C 6.070184 9.959403 13.450744 7.374955 8.764890 29 C 6.275319 9.383538 12.189736 5.998214 7.919724 30 C 6.752022 10.275499 13.378079 7.182895 8.855944 31 C 8.175697 11.662252 14.629003 8.408532 10.105351 32 H 2.792024 2.403780 6.047031 3.294182 4.037724 33 H 3.250937 3.868824 7.398660 2.520905 2.072708 34 H 3.180737 2.292147 6.432469 3.337899 2.055079 35 H 4.378746 4.994748 6.932783 2.495475 5.172111 36 H 4.823057 3.999364 5.441055 3.070637 5.113314 37 H 3.908731 4.695671 7.048291 3.821492 5.900650 38 H 5.136590 4.527643 6.317993 0.971577 2.520435 39 H 6.388164 4.477818 4.487767 2.325220 3.903612 40 H 6.927738 2.574646 2.601778 5.816453 4.980476 41 H 8.293885 5.180879 2.587313 4.749075 5.422150 42 H 5.646004 2.965584 5.842219 4.860512 2.124513 43 H 2.444682 6.784651 11.051934 6.066726 6.573452 44 H 7.932867 5.979209 6.582481 4.657575 3.120407 45 H 4.431691 8.663915 12.603859 6.943644 7.931499 46 H 4.881837 7.407785 10.055029 3.920857 6.127476 47 H 6.771005 10.814730 14.443662 8.405954 9.653422 48 H 7.094599 9.859479 12.301038 6.166416 8.256645 6 7 8 9 10 6 N 0.000000 7 N 5.182991 0.000000 8 N 7.004646 2.252489 0.000000 9 N 7.585279 10.849509 12.931911 0.000000 10 C 3.196125 2.957056 4.400720 10.313239 0.000000 11 C 2.477244 4.453860 5.823878 10.000092 1.553948 12 C 3.552284 2.418759 3.593668 10.376129 1.543390 13 C 4.629814 3.287474 4.147086 11.734613 1.526369 14 C 2.979512 5.374463 6.881617 10.003668 2.537978 15 C 1.293751 4.920792 6.448198 8.841262 2.524754 16 C 5.497826 4.074238 4.237532 12.850913 2.558710 17 C 5.430626 3.615930 4.528903 12.091668 2.539366 18 C 1.375108 6.043200 7.790759 6.845652 4.381681 19 C 6.820588 4.963907 4.700952 14.136316 3.846561 20 C 6.765710 4.583527 4.966765 13.437991 3.828483 21 C 6.058526 2.197211 1.319333 12.410331 3.519472 22 C 2.308199 6.444270 7.888269 7.757175 4.737674 23 C 7.342039 5.152942 5.027518 14.378003 4.311168 24 C 2.445796 6.799577 8.708855 5.379374 5.489844 25 C 6.488020 1.320565 1.351530 11.993171 4.057531 26 C 3.731520 7.950545 9.767518 4.820271 6.767904 27 C 2.814650 6.664883 8.758763 4.822745 5.556596 28 C 4.861065 8.834295 10.739944 3.501492 7.865022 29 C 4.195753 7.693088 9.828208 3.503690 6.846287 30 C 5.051554 8.723307 10.772301 2.586546 7.903939 31 C 6.444538 9.869319 11.942965 1.159134 9.221502 32 H 3.318408 4.921457 5.907281 10.901197 2.133795 33 H 2.983571 2.711941 4.198173 9.398750 2.148315 34 H 3.947987 3.294560 3.911827 10.978518 2.193775 35 H 2.718306 5.308202 7.079381 9.188242 2.805301 36 H 4.009942 5.448548 6.768677 10.944007 2.747712 37 H 3.225488 6.382625 7.832364 10.058942 3.485065 38 H 3.771864 2.024617 4.126166 9.658178 1.926766 39 H 5.186274 3.568070 4.906338 11.371181 2.703085 40 H 7.562349 5.763738 5.177800 14.987340 4.705402 41 H 7.497676 5.195360 5.611257 13.830289 4.698547 42 H 6.360656 3.221403 2.146714 12.972802 3.912059 43 H 3.347149 7.273261 8.611670 7.729906 5.745993 44 H 7.220640 2.096426 2.142850 12.235907 4.891904 45 H 4.092252 8.317208 9.970110 5.620737 7.052063 46 H 2.429823 5.952150 8.106545 5.641594 4.783883 47 H 5.825496 9.764328 11.602607 3.480167 8.838630 48 H 4.822835 7.866888 10.067179 3.484237 7.180162 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526036 3.888264 3.061557 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169652 3.064034 1.389536 3.858316 4.479686 17 C 3.531866 3.652839 1.392085 3.569158 4.867825 18 C 3.658556 4.376067 5.854062 4.257388 2.213509 19 C 4.438243 4.369294 2.442852 4.869318 5.811210 20 C 4.705959 4.807710 2.431211 4.633202 6.121450 21 C 4.792491 2.524273 3.430222 5.995459 5.367902 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069988 2.784825 5.167899 6.493155 24 C 4.915216 5.508031 6.981458 5.285547 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625460 8.270999 6.570157 4.715962 27 C 5.181857 5.786519 6.988428 5.293015 4.101437 28 C 7.329150 7.760173 9.367131 7.627591 5.958358 29 C 6.539214 7.054987 8.251922 6.554687 5.483143 30 C 7.503372 7.952783 9.363881 7.625718 6.284007 31 C 8.874732 9.279118 10.659603 8.923514 7.692764 32 H 1.090909 2.809891 2.624654 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893530 4.194757 3.000030 35 H 2.150169 4.148584 3.528807 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421215 2.687092 3.747317 3.731814 39 H 3.705778 3.898971 2.123131 3.542347 4.879643 40 H 5.157659 5.039498 3.415598 5.665207 6.461240 41 H 5.579977 5.722166 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750661 6.231089 5.504979 43 H 4.934606 5.319151 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334619 6.780229 8.538499 6.894175 4.845170 46 H 4.521986 5.207474 6.144304 4.512524 3.688533 47 H 8.268991 8.651636 10.348437 8.608252 6.854202 48 H 6.997464 7.504575 8.500729 6.866509 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608847 6.740132 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188887 6.810057 4.132193 4.811322 22 C 6.622007 7.215993 1.368383 7.974844 8.487407 23 C 2.358233 2.380572 8.589990 1.383476 1.382255 24 C 7.873367 7.707099 1.466546 9.218331 9.076055 25 C 4.522066 4.152409 7.324292 5.119987 4.785254 26 C 9.082689 9.060447 2.503789 10.443883 10.427440 27 C 8.062430 7.476682 2.472041 9.353521 8.844227 28 C 10.269837 10.044238 3.769026 11.621618 11.421973 29 C 9.376109 8.636382 3.748345 10.648612 9.991166 30 C 10.406893 9.859900 4.259134 11.720172 11.229659 31 C 11.747953 11.072209 5.686526 13.045299 12.430073 32 H 2.760757 3.816047 4.307098 3.974601 4.780507 33 H 4.116628 4.454892 3.600478 5.440116 5.705877 34 H 2.947707 4.203573 4.619986 4.235617 5.206034 35 H 4.577528 3.790583 4.033222 5.596535 4.954532 36 H 3.410572 2.925401 5.315528 4.185854 3.783055 37 H 4.577645 4.560711 4.306413 5.530259 5.511777 38 H 3.955552 2.861755 4.878236 5.004387 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337461 4.694731 7.037905 4.003441 5.209369 43 H 7.533534 8.247665 2.209210 8.877610 9.507127 44 H 5.391174 4.668302 8.064575 5.860710 5.183904 45 H 9.207925 9.454711 2.733979 10.574561 10.798426 46 H 7.297907 6.518248 2.654315 8.542075 7.872321 47 H 11.200139 11.071684 4.642962 12.561959 12.449138 48 H 9.711836 8.716069 4.613208 10.926793 10.033990 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763982 8.793900 0.000000 24 C 7.855542 2.533940 9.729631 0.000000 25 C 2.084465 7.646402 5.213777 8.081996 0.000000 26 C 8.894177 3.025433 11.029768 1.398348 9.194422 27 C 8.061267 3.762842 9.671644 1.398261 7.945299 28 C 9.963812 4.404581 12.121821 2.416876 10.058853 29 C 9.225518 4.943087 10.895410 2.416971 8.927008 30 C 10.118766 5.206622 12.066165 2.792830 9.941403 31 C 11.367605 6.610790 13.329285 4.220241 11.045743 32 H 4.770655 4.224788 4.817992 5.677296 5.910541 33 H 3.242814 3.771061 6.090847 4.616612 3.878311 34 H 2.644687 4.384647 5.191435 5.897517 4.125514 35 H 6.310061 4.835074 5.723795 4.810865 6.487525 36 H 5.977618 5.788434 4.313076 6.336929 6.423138 37 H 6.866269 4.695706 5.916856 5.335837 7.509460 38 H 3.744257 5.583468 5.056314 5.568228 3.225019 39 H 4.677017 7.180484 3.364923 7.309981 4.235182 40 H 4.579956 8.490237 2.155678 9.945882 5.813350 41 H 5.646076 9.351303 2.135780 9.736810 5.299502 42 H 1.077184 6.804301 4.890076 8.198305 3.140979 43 H 7.494793 1.076210 9.760308 2.939979 8.429560 44 H 3.124942 8.495854 5.741650 8.693336 1.076915 45 H 9.011469 2.729679 11.279780 2.155525 9.532014 46 H 7.459827 4.019052 8.763166 2.137852 7.238968 47 H 10.810586 5.065864 13.112112 3.397103 10.963997 48 H 9.577528 5.880650 11.040674 3.397268 9.060366 26 27 28 29 30 26 C 0.000000 27 C 2.408480 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683065 4.930775 6.780133 6.161234 6.991066 34 H 6.904060 6.389471 8.132967 7.699836 8.489107 35 H 6.154067 4.566868 7.078235 5.745414 6.907991 36 H 7.641027 6.261826 8.679114 7.487951 8.616839 37 H 6.509841 5.479169 7.585264 6.717531 7.680373 38 H 6.877198 5.237883 7.731420 6.311371 7.489378 39 H 8.691701 6.901278 9.567395 7.968593 9.250519 40 H 11.114506 10.187373 12.340971 11.509884 12.527409 41 H 11.112885 9.373153 12.032942 10.440331 11.731627 42 H 9.171227 8.561755 10.321307 9.782280 10.604295 43 H 2.918824 4.306077 4.251700 5.305726 5.288016 44 H 9.808543 8.415099 10.570416 9.286699 10.334956 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306374 3.327116 0.000000 34 H 9.856651 2.570087 1.773806 0.000000 35 H 8.143567 3.051623 4.220262 4.676698 0.000000 36 H 9.884994 2.508027 4.710708 4.521315 1.771463 37 H 8.978677 2.481898 4.887172 4.824644 1.768657 38 H 8.657685 4.021543 2.529932 3.476781 3.440752 39 H 10.394499 4.259541 4.486746 4.652166 3.443399 40 H 13.879110 4.514130 6.118356 4.702429 6.482717 41 H 12.867567 5.747758 6.554958 6.208627 5.499046 42 H 11.900051 4.686927 3.637226 2.543453 6.701529 43 H 6.622181 5.159573 4.588959 5.145636 5.893025 44 H 11.350300 6.844939 4.764528 5.173377 7.097586 45 H 4.571779 6.839145 5.867993 6.892919 6.635765 46 H 4.588670 5.532928 4.465355 5.913531 3.687810 47 H 2.665194 8.940579 7.656425 8.957666 8.102574 48 H 2.666931 8.006112 6.663946 8.250439 5.947656 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922977 4.784950 0.000000 39 H 3.028809 4.587619 2.402014 0.000000 40 H 5.014970 6.205175 5.974229 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213509 6.991147 4.555046 5.339329 4.215657 43 H 6.831301 5.669609 6.558457 8.232415 9.326650 44 H 7.099118 8.263961 3.743658 4.595573 6.582389 45 H 7.974333 6.750560 7.385422 9.197525 11.157812 46 H 5.407413 4.835900 4.356378 5.888399 9.426281 47 H 9.672781 8.510438 8.749169 10.620545 13.244713 48 H 7.710290 7.103008 6.418255 7.943942 11.844272 41 42 43 44 45 41 H 0.000000 42 H 6.129904 0.000000 43 H 10.389996 7.450766 0.000000 44 H 5.499781 4.153195 9.282442 0.000000 45 H 11.556353 9.167824 2.261206 10.224060 0.000000 46 H 8.355385 8.021457 4.768567 7.681376 4.279781 47 H 13.081445 11.122952 4.704110 11.483412 2.451530 48 H 10.377530 10.221743 6.322811 9.308808 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891824 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696687765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298358373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3375 3106. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000385 -0.000003622 -0.000002130 2 9 0.000000249 -0.000003794 -0.000001339 3 9 0.000000424 -0.000000414 -0.000001660 4 8 -0.000000034 0.000001323 0.000000512 5 7 -0.000001013 -0.000001891 0.000003027 6 7 0.000000169 0.000000159 -0.000001162 7 7 -0.000000969 -0.000000160 0.000003857 8 7 -0.000001360 -0.000002621 0.000004956 9 7 -0.000000107 0.000005673 0.000001885 10 6 0.000000113 -0.000000408 -0.000000253 11 6 0.000000560 -0.000000684 -0.000002033 12 6 -0.000000335 -0.000002073 0.000001213 13 6 0.000000148 -0.000000435 -0.000000582 14 6 0.000000950 0.000001102 -0.000003414 15 6 0.000000337 -0.000000952 -0.000001898 16 6 0.000000194 -0.000002060 -0.000001311 17 6 0.000000113 0.000001319 -0.000000420 18 6 0.000000474 -0.000000603 -0.000001105 19 6 0.000000226 -0.000002154 -0.000001633 20 6 0.000000240 0.000001326 -0.000000723 21 6 -0.000001057 -0.000003203 0.000003348 22 6 0.000000188 -0.000002401 -0.000001365 23 6 0.000000381 -0.000000403 -0.000001237 24 6 0.000000223 0.000000745 -0.000000436 25 6 -0.000001312 -0.000000677 0.000005083 26 6 -0.000000101 0.000000098 -0.000000372 27 6 0.000000076 0.000002621 0.000000277 28 6 -0.000000069 0.000001304 0.000000413 29 6 -0.000000115 0.000003950 0.000000643 30 6 0.000000019 0.000003316 0.000000781 31 6 -0.000000224 0.000004573 0.000001333 32 1 0.000000651 -0.000002009 -0.000002818 33 1 -0.000000509 -0.000001729 0.000001735 34 1 -0.000000353 -0.000003410 0.000000573 35 1 0.000000807 0.000002336 -0.000002793 36 1 0.000001005 0.000001359 -0.000003706 37 1 0.000001258 0.000000761 -0.000004827 38 1 -0.000000413 0.000001573 0.000001834 39 1 0.000000116 0.000002659 0.000000030 40 1 0.000000367 -0.000003504 -0.000001981 41 1 0.000000280 0.000002669 -0.000000585 42 1 -0.000000897 -0.000004638 0.000002693 43 1 0.000000193 -0.000003488 -0.000001304 44 1 -0.000001568 0.000000359 0.000006174 45 1 0.000000142 -0.000001378 -0.000000743 46 1 0.000000166 0.000003186 0.000000032 47 1 -0.000000003 0.000000841 0.000000355 48 1 -0.000000011 0.000005461 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001974 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 0.000000050 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.59D-11 DEPred=-1.13D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.27627580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.834195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591609 2.605003 2 9 0 -3.552944 -0.920467 1.743591 3 9 0 -6.929921 -0.948427 -1.487239 4 8 0 -0.781895 0.294416 -1.226486 5 7 0 -2.161060 1.985835 0.795436 6 7 0 1.557125 -1.052894 0.243442 7 7 0 -1.950193 2.721891 -0.316272 8 7 0 -3.767424 3.465812 0.787340 9 7 0 8.635618 0.817386 -1.739856 10 6 0 -1.499675 -0.194219 -0.122506 11 6 0 -0.867838 -1.558418 0.270553 12 6 0 -1.360726 0.809225 1.041903 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485083 -0.938209 15 6 0 0.485780 -1.379687 0.890912 16 6 0 -3.928624 -0.755504 0.453830 17 6 0 -3.409839 -0.237382 -1.795167 18 6 0 2.648443 -0.944547 1.073024 19 6 0 -5.262024 -0.945831 0.152874 20 6 0 -4.739056 -0.419182 -2.150580 21 6 0 -3.254303 2.433109 1.428331 22 6 0 2.387835 -1.199242 2.391996 23 6 0 -5.642914 -0.770319 -1.165505 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938430 3.596718 -0.272030 26 6 0 5.117092 -0.566000 1.250332 27 6 0 4.007934 -0.215497 -0.858623 28 6 0 6.324078 -0.208059 0.682062 29 6 0 5.210736 0.143252 -1.437243 30 6 0 6.377871 0.149747 -0.668849 31 6 0 7.623601 0.518309 -1.260309 32 1 0 -1.528120 -1.995592 1.020879 33 1 0 -0.314394 1.100779 1.115780 34 1 0 -1.681956 0.381176 1.986603 35 1 0 -0.089569 -2.061800 -1.669583 36 1 0 -1.750881 -2.614194 -1.399431 37 1 0 -0.400401 -3.461562 -0.634114 38 1 0 -1.004129 1.236127 -1.314551 39 1 0 -2.679872 0.031771 -2.543814 40 1 0 -5.973354 -1.216778 0.917385 41 1 0 -5.075833 -0.292621 -3.168448 42 1 0 -3.625319 1.984698 2.334754 43 1 0 3.061756 -1.176695 3.230776 44 1 0 -3.056501 4.353977 -1.028577 45 1 0 5.093234 -0.849716 2.293128 46 1 0 3.098800 -0.222847 -1.441279 47 1 0 7.227962 -0.206434 1.273755 48 1 0 5.254350 0.419865 -2.480751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532005 4.239813 6.277808 0.000000 5 N 4.945820 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327363 8.662339 3.073589 4.833578 7 N 5.861026 4.480917 6.296038 2.843596 1.349866 8 N 7.011084 4.494425 5.887326 4.798607 2.184217 9 N 9.332587 12.795140 15.667416 9.445984 11.151737 10 C 3.792994 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549693 2.879240 6.364105 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953192 4.167442 6.369387 2.794422 4.992098 15 C 1.745063 4.153221 7.799629 2.982113 4.282711 16 C 5.203667 1.353452 3.579491 3.718561 3.279621 17 C 6.194919 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237584 9.914637 4.311612 5.638752 19 C 6.511300 2.334948 2.339200 4.848959 4.315499 20 C 7.345608 4.101550 2.349470 4.125808 4.594473 21 C 5.787857 3.381574 5.783209 4.211277 1.340071 22 C 1.711849 5.982558 10.096136 5.037025 5.778076 23 C 7.454661 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607281 11.057441 5.101443 6.625334 25 C 6.977954 4.984508 6.169852 4.057933 2.082963 26 C 4.699758 8.691288 12.360059 6.455462 7.725949 27 C 4.959937 8.027165 10.980393 4.830922 6.755610 28 C 6.070184 9.959415 13.450743 7.374950 8.764907 29 C 6.275320 9.383565 12.189742 5.998241 7.919807 30 C 6.752023 10.275520 13.378082 7.182906 8.855998 31 C 8.175698 11.662275 14.629006 8.408546 10.105411 32 H 2.792024 2.403773 6.047038 3.294182 4.037722 33 H 3.250915 3.868823 7.398659 2.520910 2.072708 34 H 3.180738 2.292144 6.432461 3.337900 2.055078 35 H 4.378751 4.994735 6.932768 2.495477 5.172112 36 H 4.823061 3.999342 5.441043 3.070644 5.113311 37 H 3.908741 4.695655 7.048284 3.821494 5.900650 38 H 5.136572 4.527648 6.317998 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325221 3.903604 40 H 6.927745 2.574646 2.601779 5.816454 4.980480 41 H 8.293887 5.180879 2.587313 4.749076 5.422143 42 H 5.646008 2.965585 5.842195 4.860508 2.124513 43 H 2.444681 6.784661 11.051940 6.066712 6.573452 44 H 7.932851 5.979225 6.582495 4.657578 3.120407 45 H 4.431689 8.663914 12.603856 6.943621 7.931470 46 H 4.881840 7.407818 10.055039 3.920904 6.127585 47 H 6.771004 10.814737 14.443659 8.405943 9.653422 48 H 7.094601 9.859513 12.301047 6.166456 8.256753 6 7 8 9 10 6 N 0.000000 7 N 5.183007 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585280 10.849568 12.931989 0.000000 10 C 3.196133 2.957061 4.400719 10.313260 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553947 12 C 3.552307 2.418760 3.593668 10.376182 1.543390 13 C 4.629818 3.287483 4.147083 11.734628 1.526369 14 C 2.979505 5.374468 6.881613 10.003652 2.537978 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497831 4.074250 4.237536 12.850931 2.558710 17 C 5.430627 3.615936 4.528891 12.091676 2.539367 18 C 1.375108 6.043208 7.790779 6.845653 4.381686 19 C 6.820591 4.963921 4.700954 14.136330 3.846561 20 C 6.765710 4.583534 4.966751 13.437995 3.828483 21 C 6.058549 2.197211 1.319333 12.410407 3.519469 22 C 2.308199 6.444260 7.888274 7.757176 4.737671 23 C 7.342040 5.152952 5.027512 14.378010 4.311168 24 C 2.445797 6.799599 8.708891 5.379374 5.489853 25 C 6.488037 1.320565 1.351530 11.993239 4.057533 26 C 3.731522 7.950534 9.767522 4.820270 6.767903 27 C 2.814648 6.664959 8.758848 4.822746 5.556625 28 C 4.861067 8.834299 10.739964 3.501491 7.865026 29 C 4.195752 7.693169 9.828302 3.503691 6.846315 30 C 5.051555 8.723353 10.772362 2.586546 7.903957 31 C 6.444538 9.869373 11.943036 1.159134 9.221522 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983600 2.711939 4.198174 9.398814 2.148316 34 H 3.948015 3.294560 3.911826 10.978576 2.193774 35 H 2.718300 5.308208 7.079377 9.188228 2.805300 36 H 4.009937 5.448555 6.768669 10.943993 2.747712 37 H 3.225476 6.382630 7.832361 10.058911 3.485065 38 H 3.771867 2.024622 4.126165 9.658207 1.926766 39 H 5.186274 3.568070 4.906322 11.371185 2.703085 40 H 7.562353 5.763753 5.177807 14.987356 4.705402 41 H 7.497675 5.195364 5.611239 13.830288 4.698548 42 H 6.360683 3.221403 2.146713 12.972881 3.912054 43 H 3.347148 7.273248 8.611675 7.729908 5.745990 44 H 7.220653 2.096426 2.142850 12.235973 4.891908 45 H 4.092256 8.317164 9.970077 5.620736 7.052050 46 H 2.429819 5.952264 8.106662 5.641595 4.783926 47 H 5.825498 9.764312 11.602607 3.480166 8.838628 48 H 4.822833 7.867003 10.067305 3.484239 7.180200 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858303 4.479689 17 C 3.531870 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376086 5.854066 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869305 5.811212 20 C 4.705962 4.807707 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430215 5.995453 5.367909 22 C 3.902427 4.461884 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167891 6.493156 24 C 4.915216 5.508062 6.981464 5.285539 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151606 26 C 6.145262 6.625467 8.270997 6.570163 4.715964 27 C 5.181856 5.786585 6.988447 5.292987 4.101436 28 C 7.329151 7.760191 9.367133 7.627592 5.958359 29 C 6.539213 7.055055 8.251941 6.554660 5.483142 30 C 7.503372 7.952828 9.363893 7.625705 6.284008 31 C 8.874732 9.279168 10.659616 8.923499 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893525 4.194756 3.000043 35 H 2.150169 4.148588 3.528797 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731807 39 H 3.705783 3.898967 2.123131 3.542354 4.879642 40 H 5.157655 5.039497 3.415598 5.665191 6.461243 41 H 5.579981 5.722161 3.413908 5.319238 6.970771 42 H 4.941488 2.860346 3.750649 6.231079 5.504989 43 H 4.934606 5.319153 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785249 7.210741 7.007645 45 H 6.334623 6.780211 8.538491 6.894195 4.845174 46 H 4.521983 5.207565 6.144333 4.512478 3.688531 47 H 8.268993 8.651641 10.348435 8.608260 6.854203 48 H 6.997461 7.504661 8.500756 6.866470 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608854 6.740132 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401707 4.188872 6.810082 4.132187 4.811305 22 C 6.622012 7.215991 1.368383 7.974850 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707100 1.466545 9.218339 9.076055 25 C 4.522078 4.152408 7.324303 5.119999 4.785254 26 C 9.082692 9.060441 2.503789 10.443885 10.427435 27 C 8.062450 7.476694 2.472041 9.353536 8.844234 28 C 10.269843 10.044235 3.769026 11.621623 11.421969 29 C 9.376130 8.636394 3.748345 10.648628 9.991173 30 C 10.406907 9.859904 4.259135 11.720183 11.229660 31 C 11.747969 11.072215 5.686527 13.045311 12.430075 32 H 2.760758 3.816056 4.307098 3.974604 4.780516 33 H 4.116627 4.454892 3.600499 5.440114 5.705876 34 H 2.947702 4.203567 4.620014 4.235611 5.206027 35 H 4.577515 3.790576 4.033220 5.596520 4.954522 36 H 3.410553 2.925403 5.315525 4.185835 3.783053 37 H 4.577634 4.560712 4.306406 5.530247 5.511776 38 H 3.955557 2.861757 4.878232 5.004393 4.169972 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858597 8.627498 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079579 42 H 3.337450 4.694711 7.037936 4.003424 5.209344 43 H 7.533540 8.247662 2.209210 8.877617 9.507128 44 H 5.391189 4.668306 8.064582 5.860728 5.183911 45 H 9.207921 9.454700 2.733980 10.574559 10.798418 46 H 7.297934 6.518268 2.654316 8.542096 7.872334 47 H 11.200141 11.071677 4.642962 12.561960 12.449131 48 H 9.711862 8.716087 4.613208 10.926813 10.034002 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855581 2.533940 9.729634 0.000000 25 C 2.084465 7.646396 5.213785 8.082022 0.000000 26 C 8.894188 3.025431 11.029766 1.398347 9.194413 27 C 8.061350 3.762844 9.671653 1.398261 7.945379 28 C 9.963838 4.404580 12.121821 2.416876 10.058861 29 C 9.225608 4.943089 10.895420 2.416971 8.927096 30 C 10.118828 5.206623 12.066170 2.792830 9.941455 31 C 11.367675 6.610791 13.329291 4.220242 11.045805 32 H 4.770651 4.224788 4.817998 5.677295 5.910543 33 H 3.242815 3.771057 6.090845 4.616650 3.878310 34 H 2.644686 4.384663 5.191427 5.897555 4.125513 35 H 6.310057 4.835076 5.723781 4.810859 6.487526 36 H 5.977606 5.788435 4.313064 6.336923 6.423140 37 H 6.866264 4.695710 5.916850 5.335822 7.509462 38 H 3.744256 5.583452 5.056319 5.568233 3.225021 39 H 4.677001 7.180478 3.364923 7.309979 4.235175 40 H 4.579954 8.490246 2.155678 9.945891 5.813366 41 H 5.646056 9.351301 2.135780 9.736807 5.299498 42 H 1.077184 6.804321 4.890053 8.198350 3.140979 43 H 7.494804 1.076210 9.760313 2.939980 8.429552 44 H 3.124942 8.495843 5.741663 8.693357 1.076915 45 H 9.011448 2.729675 11.279775 2.155525 9.531969 46 H 7.459938 4.019056 8.763181 2.137852 7.239085 47 H 10.810594 5.065862 13.112109 3.397103 10.963984 48 H 9.577643 5.880653 11.040688 3.397269 9.060490 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060215 7.485265 8.364349 33 H 5.683071 4.930859 6.780154 6.161319 6.991121 34 H 6.904078 6.389537 8.132995 7.699905 8.489158 35 H 6.154075 4.566839 7.078238 5.745386 6.907979 36 H 7.641033 6.261802 8.679116 7.487927 8.616828 37 H 6.509849 5.479120 7.585263 6.717481 7.680346 38 H 6.877182 5.237926 7.731414 6.311416 7.489398 39 H 8.691692 6.901287 9.567388 7.968602 9.250520 40 H 11.114511 10.187388 12.340977 11.509901 12.527421 41 H 11.112878 9.373156 12.032935 10.440333 11.731624 42 H 9.171248 8.561838 10.321341 9.782369 10.604362 43 H 2.918821 4.306081 4.251699 5.305730 5.288018 44 H 9.808528 8.415178 10.570417 9.286787 10.335005 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306434 3.327108 0.000000 34 H 9.856706 2.570081 1.773806 0.000000 35 H 8.143553 3.051623 4.220273 4.676701 0.000000 36 H 9.884981 2.508026 4.710712 4.521307 1.771463 37 H 8.978647 2.481899 4.887175 4.824643 1.768657 38 H 8.657710 4.021543 2.529934 3.476782 3.440754 39 H 10.394502 4.259551 4.486746 4.652161 3.443398 40 H 13.879124 4.514130 6.118354 4.702423 6.482700 41 H 12.867565 5.747768 6.554957 6.208619 5.499038 42 H 11.900126 4.686920 3.637229 2.543453 6.701522 43 H 6.622183 5.159572 4.588952 5.145652 5.893027 44 H 11.350358 6.844943 4.764527 5.173377 7.097589 45 H 4.571778 6.839150 5.867966 6.892914 6.635787 46 H 4.588670 5.532922 4.465471 5.913615 3.687759 47 H 2.665195 8.940581 7.656429 8.957683 8.102585 48 H 2.666931 8.006106 6.664053 8.250521 5.947615 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922985 4.784952 0.000000 39 H 3.028822 4.587626 2.402014 0.000000 40 H 5.014947 6.205160 5.974235 4.938198 0.000000 41 H 4.424299 6.190695 4.727871 2.497203 4.284116 42 H 6.213490 6.991139 4.555044 5.339309 4.215643 43 H 6.831302 5.669613 6.558439 8.232409 9.326660 44 H 7.099125 8.263965 3.743661 4.595570 6.582409 45 H 7.974352 6.750593 7.385386 9.197511 11.157812 46 H 5.407374 4.835824 4.356454 5.888417 9.426302 47 H 9.672789 8.510449 8.749151 10.620534 13.244717 48 H 7.710255 7.102940 6.418323 7.943958 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389995 7.450787 0.000000 44 H 5.499783 4.153195 9.282429 0.000000 45 H 11.556344 9.167814 2.261195 10.224008 0.000000 46 H 8.355393 8.021562 4.768573 7.681495 4.279781 47 H 13.081435 11.122971 4.704106 11.483390 2.451529 48 H 10.377535 10.221855 6.322816 9.308936 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685443351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287114037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1327 227. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000299 -0.000003219 -0.000002040 2 9 0.000000107 -0.000003813 -0.000001397 3 9 0.000000410 -0.000000417 -0.000001645 4 8 -0.000000124 0.000001633 0.000000558 5 7 -0.000000556 -0.000002000 0.000002655 6 7 0.000000445 0.000000280 -0.000001274 7 7 -0.000001048 -0.000000326 0.000003926 8 7 -0.000001323 -0.000002387 0.000004761 9 7 -0.000000320 0.000005632 0.000001875 10 6 -0.000000017 -0.000000351 -0.000000183 11 6 0.000000511 -0.000000715 -0.000002187 12 6 -0.000000433 -0.000001953 0.000001222 13 6 0.000000162 -0.000000329 -0.000000651 14 6 0.000000915 0.000000995 -0.000003484 15 6 0.000000491 -0.000001294 -0.000001686 16 6 0.000000189 -0.000002125 -0.000001079 17 6 0.000000181 0.000001309 -0.000000428 18 6 0.000000032 -0.000000469 -0.000000978 19 6 0.000000354 -0.000002146 -0.000001446 20 6 0.000000260 0.000001341 -0.000000771 21 6 -0.000001086 -0.000003223 0.000003505 22 6 0.000000326 -0.000002745 -0.000001464 23 6 0.000000261 -0.000000394 -0.000001454 24 6 0.000000057 0.000000743 -0.000000364 25 6 -0.000001406 -0.000000724 0.000005129 26 6 0.000000222 0.000000069 -0.000000288 27 6 0.000000112 0.000002761 -0.000000014 28 6 0.000000048 0.000001362 0.000000202 29 6 0.000000063 0.000003965 0.000000734 30 6 -0.000000121 0.000003265 0.000000775 31 6 -0.000000060 0.000004617 0.000001491 32 1 0.000000603 -0.000002029 -0.000002791 33 1 -0.000000548 -0.000001679 0.000001674 34 1 -0.000000259 -0.000003512 0.000000611 35 1 0.000000843 0.000002364 -0.000002804 36 1 0.000001017 0.000001349 -0.000003689 37 1 0.000001281 0.000000761 -0.000004815 38 1 -0.000000395 0.000001430 0.000001890 39 1 0.000000117 0.000002644 0.000000024 40 1 0.000000321 -0.000003502 -0.000001969 41 1 0.000000280 0.000002662 -0.000000592 42 1 -0.000000945 -0.000004706 0.000002822 43 1 0.000000182 -0.000003510 -0.000001325 44 1 -0.000001560 0.000000328 0.000006186 45 1 0.000000106 -0.000001441 -0.000000706 46 1 0.000000123 0.000003203 0.000000046 47 1 -0.000000081 0.000000820 0.000000315 48 1 -0.000000037 0.000005477 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001975 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 0.000000053 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= -2.14D-11 DEPred=-1.83D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.74344989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 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D103 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.600765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591630 2.605002 2 9 0 -3.552939 -0.920439 1.743602 3 9 0 -6.929931 -0.948416 -1.487212 4 8 0 -0.781897 0.294391 -1.226504 5 7 0 -2.161036 1.985835 0.795412 6 7 0 1.557120 -1.052903 0.243444 7 7 0 -1.950180 2.721874 -0.316310 8 7 0 -3.767388 3.465825 0.787320 9 7 0 8.635599 0.817446 -1.739836 10 6 0 -1.499673 -0.194231 -0.122515 11 6 0 -0.867842 -1.558431 0.270552 12 6 0 -1.360707 0.809223 1.041883 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773115 -2.485104 -0.938205 15 6 0 0.485776 -1.379702 0.890913 16 6 0 -3.928624 -0.755489 0.453841 17 6 0 -3.409845 -0.237401 -1.795165 18 6 0 2.648438 -0.944559 1.073027 19 6 0 -5.262027 -0.945810 0.152893 20 6 0 -4.739066 -0.419196 -2.150570 21 6 0 -3.254265 2.433127 1.428318 22 6 0 2.387831 -1.199265 2.391997 23 6 0 -5.642922 -0.770313 -1.165487 24 6 0 3.942544 -0.573193 0.491536 25 6 0 -2.938410 3.596709 -0.272066 26 6 0 5.117092 -0.566050 1.250326 27 6 0 4.007916 -0.215436 -0.858601 28 6 0 6.324076 -0.208094 0.682060 29 6 0 5.210715 0.143329 -1.437216 30 6 0 6.377858 0.149776 -0.668834 31 6 0 7.623586 0.518355 -1.260289 32 1 0 -1.528127 -1.995597 1.020880 33 1 0 -0.314373 1.100772 1.115746 34 1 0 -1.681930 0.381186 1.986591 35 1 0 -0.089572 -2.061828 -1.669580 36 1 0 -1.750887 -2.614212 -1.399428 37 1 0 -0.400413 -3.461583 -0.634102 38 1 0 -1.004129 1.236101 -1.314578 39 1 0 -2.679880 0.031736 -2.543820 40 1 0 -5.973355 -1.216741 0.917412 41 1 0 -5.075845 -0.292646 -3.168438 42 1 0 -3.625272 1.984732 2.334752 43 1 0 3.061751 -1.176718 3.230777 44 1 0 -3.056487 4.353958 -1.028622 45 1 0 5.093243 -0.849820 2.293107 46 1 0 3.098775 -0.222750 -1.441248 47 1 0 7.227966 -0.206507 1.273744 48 1 0 5.254322 0.419991 -2.480712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425026 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532017 4.239813 6.277807 0.000000 5 N 4.945827 3.359001 6.046698 2.975089 0.000000 6 N 2.557870 5.327357 8.662339 3.073589 4.833558 7 N 5.861039 4.480906 6.296027 2.843592 1.349866 8 N 7.011087 4.494416 5.887333 4.798608 2.184217 9 N 9.332587 12.795118 15.667413 9.445969 11.151679 10 C 3.792999 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549700 2.879240 6.364108 2.397009 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953188 4.167456 6.369397 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982119 4.282706 16 C 5.203663 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237574 9.914635 4.311617 5.638734 19 C 6.511294 2.334947 2.339200 4.848958 4.315498 20 C 7.345606 4.101551 2.349470 4.125807 4.594477 21 C 5.787857 3.381570 5.783222 4.211279 1.340071 22 C 1.711849 5.982550 10.096132 5.037036 5.778074 23 C 7.454656 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607268 11.057439 5.101442 6.625304 25 C 6.977964 4.984495 6.169845 4.057932 2.082963 26 C 4.699758 8.691281 12.360060 6.455472 7.725945 27 C 4.959936 8.027143 10.980388 4.830899 6.755540 28 C 6.070184 9.959405 13.450744 7.374955 8.764890 29 C 6.275319 9.383541 12.189737 5.998218 7.919733 30 C 6.752023 10.275502 13.378080 7.182897 8.855949 31 C 8.175697 11.662255 14.629004 8.408534 10.105356 32 H 2.792024 2.403780 6.047032 3.294182 4.037724 33 H 3.250933 3.868825 7.398660 2.520905 2.072708 34 H 3.180734 2.292149 6.432470 3.337899 2.055079 35 H 4.378747 4.994747 6.932782 2.495476 5.172111 36 H 4.823058 3.999362 5.441055 3.070637 5.113314 37 H 3.908734 4.695670 7.048291 3.821493 5.900650 38 H 5.136586 4.527644 6.317994 0.971577 2.520435 39 H 6.388163 4.477819 4.487767 2.325220 3.903610 40 H 6.927738 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422149 42 H 5.646001 2.965587 5.842220 4.860512 2.124513 43 H 2.444682 6.784651 11.051935 6.066724 6.573451 44 H 7.932863 5.979211 6.582480 4.657575 3.120407 45 H 4.431690 8.663914 12.603858 6.943641 7.931494 46 H 4.881838 7.407789 10.055031 3.920863 6.127488 47 H 6.771005 10.814730 14.443662 8.405954 9.653421 48 H 7.094599 9.859484 12.301040 6.166421 8.256657 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004648 2.252489 0.000000 9 N 7.585279 10.849516 12.931919 0.000000 10 C 3.196126 2.957056 4.400721 10.313241 0.000000 11 C 2.477244 4.453860 5.823879 10.000092 1.553948 12 C 3.552286 2.418760 3.593668 10.376134 1.543390 13 C 4.629815 3.287474 4.147086 11.734615 1.526369 14 C 2.979511 5.374463 6.881618 10.003666 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497827 4.074239 4.237534 12.850915 2.558710 17 C 5.430627 3.615929 4.528902 12.091670 2.539366 18 C 1.375108 6.043201 7.790760 6.845652 4.381681 19 C 6.820589 4.963908 4.700954 14.136318 3.846561 20 C 6.765710 4.583526 4.966764 13.437992 3.828483 21 C 6.058527 2.197211 1.319333 12.410338 3.519472 22 C 2.308199 6.444268 7.888268 7.757175 4.737673 23 C 7.342039 5.152942 5.027519 14.378004 4.311169 24 C 2.445796 6.799580 8.708858 5.379374 5.489845 25 C 6.488022 1.320565 1.351530 11.993179 4.057531 26 C 3.731520 7.950543 9.767517 4.820271 6.767904 27 C 2.814650 6.664892 8.758772 4.822745 5.556600 28 C 4.861065 8.834295 10.739945 3.501492 7.865022 29 C 4.195753 7.693098 9.828219 3.503690 6.846290 30 C 5.051554 8.723313 10.772306 2.586546 7.903942 31 C 6.444538 9.869326 11.942972 1.159134 9.221505 32 H 3.318408 4.921457 5.907281 10.901197 2.133795 33 H 2.983573 2.711941 4.198173 9.398756 2.148315 34 H 3.947988 3.294561 3.911827 10.978523 2.193775 35 H 2.718305 5.308202 7.079382 9.188240 2.805301 36 H 4.009941 5.448548 6.768677 10.944005 2.747713 37 H 3.225486 6.382625 7.832365 10.058939 3.485065 38 H 3.771865 2.024617 4.126166 9.658182 1.926765 39 H 5.186275 3.568068 4.906337 11.371182 2.703085 40 H 7.562350 5.763740 5.177803 14.987342 4.705402 41 H 7.497677 5.195359 5.611256 13.830290 4.698547 42 H 6.360658 3.221403 2.146714 12.972809 3.912059 43 H 3.347149 7.273259 8.611668 7.729906 5.745993 44 H 7.220641 2.096426 2.142850 12.235915 4.891904 45 H 4.092252 8.317203 9.970104 5.620737 7.052061 46 H 2.429823 5.952163 8.106559 5.641594 4.783889 47 H 5.825496 9.764326 11.602605 3.480168 8.838630 48 H 4.822835 7.866902 10.067194 3.484237 7.180167 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888265 3.061557 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858315 4.479687 17 C 3.531867 3.652839 1.392085 3.569159 4.867826 18 C 3.658556 4.376068 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869317 5.811211 20 C 4.705960 4.807710 2.431211 4.633203 6.121450 21 C 4.792491 2.524273 3.430223 5.995459 5.367902 22 C 3.902427 4.461880 6.132113 4.768144 2.429738 23 C 5.048239 5.069988 2.784825 5.167900 6.493155 24 C 4.915216 5.508033 6.981459 5.285546 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151604 26 C 6.145260 6.625460 8.270999 6.570157 4.715962 27 C 5.181857 5.786526 6.988431 5.293012 4.101437 28 C 7.329150 7.760174 9.367131 7.627591 5.958358 29 C 6.539214 7.054994 8.251925 6.554684 5.483143 30 C 7.503372 7.952787 9.363883 7.625717 6.284007 31 C 8.874732 9.279123 10.659605 8.923512 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893530 4.194757 3.000030 35 H 2.150169 4.148584 3.528806 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731813 39 H 3.705779 3.898970 2.123131 3.542348 4.879643 40 H 5.157659 5.039499 3.415598 5.665206 6.461241 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941492 2.860346 3.750662 6.231089 5.504979 43 H 4.934606 5.319150 7.125326 5.813645 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334619 6.780226 8.538498 6.894177 4.845170 46 H 4.521986 5.207484 6.144308 4.512519 3.688533 47 H 8.268991 8.651635 10.348437 8.608253 6.854202 48 H 6.997464 7.504584 8.500733 6.866505 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740133 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188886 6.810059 4.132194 4.811322 22 C 6.622007 7.215993 1.368383 7.974845 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873368 7.707100 1.466545 9.218332 9.076056 25 C 4.522067 4.152408 7.324293 5.119987 4.785252 26 C 9.082690 9.060446 2.503789 10.443883 10.427440 27 C 8.062433 7.476685 2.472041 9.353524 8.844229 28 C 10.269838 10.044238 3.769026 11.621619 11.421973 29 C 9.376112 8.636385 3.748345 10.648615 9.991168 30 C 10.406895 9.859901 4.259134 11.720173 11.229660 31 C 11.747956 11.072211 5.686526 13.045301 12.430075 32 H 2.760758 3.816048 4.307098 3.974602 4.780508 33 H 4.116628 4.454892 3.600479 5.440116 5.705877 34 H 2.947708 4.203572 4.619987 4.235618 5.206034 35 H 4.577528 3.790583 4.033222 5.596534 4.954532 36 H 3.410571 2.925402 5.315528 4.185853 3.783057 37 H 4.577645 4.560712 4.306412 5.530259 5.511778 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337463 4.694731 7.037906 4.003443 5.209368 43 H 7.533534 8.247664 2.209210 8.877610 9.507127 44 H 5.391175 4.668301 8.064575 5.860711 5.183903 45 H 9.207924 9.454709 2.733979 10.574561 10.798425 46 H 7.297911 6.518252 2.654315 8.542079 7.872323 47 H 11.200139 11.071684 4.642962 12.561959 12.449137 48 H 9.711840 8.716073 4.613208 10.926796 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763982 8.793900 0.000000 24 C 7.855545 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213777 8.081999 0.000000 26 C 8.894176 3.025433 11.029768 1.398348 9.194420 27 C 8.061275 3.762842 9.671646 1.398261 7.945308 28 C 9.963813 4.404581 12.121821 2.416876 10.058853 29 C 9.225527 4.943087 10.895412 2.416971 8.927018 30 C 10.118771 5.206622 12.066166 2.792830 9.941409 31 C 11.367612 6.610790 13.329286 4.220241 11.045751 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242813 3.771059 6.090847 4.616615 3.878311 34 H 2.644687 4.384647 5.191435 5.897519 4.125514 35 H 6.310061 4.835074 5.723794 4.810864 6.487525 36 H 5.977618 5.788434 4.313076 6.336929 6.423138 37 H 6.866269 4.695707 5.916857 5.335835 7.509460 38 H 3.744257 5.583466 5.056315 5.568229 3.225019 39 H 4.677016 7.180483 3.364922 7.309981 4.235179 40 H 4.579958 8.490238 2.155678 9.945883 5.813352 41 H 5.646075 9.351303 2.135780 9.736810 5.299500 42 H 1.077184 6.804301 4.890077 8.198308 3.140979 43 H 7.494792 1.076210 9.760309 2.939979 8.429558 44 H 3.124942 8.495852 5.741649 8.693338 1.076915 45 H 9.011464 2.729679 11.279779 2.155525 9.532008 46 H 7.459840 4.019053 8.763169 2.137852 7.238982 47 H 10.810585 5.065863 13.112112 3.397103 10.963995 48 H 9.577540 5.880650 11.040677 3.397269 9.060381 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683064 4.930784 6.780134 6.161243 6.991071 34 H 6.904060 6.389477 8.132969 7.699843 8.489111 35 H 6.154068 4.566865 7.078235 5.745411 6.907990 36 H 7.641028 6.261824 8.679115 7.487948 8.616838 37 H 6.509842 5.479163 7.585264 6.717525 7.680370 38 H 6.877197 5.237888 7.731420 6.311377 7.489381 39 H 8.691701 6.901280 9.567395 7.968595 9.250520 40 H 11.114507 10.187375 12.340972 11.509887 12.527411 41 H 11.112885 9.373155 12.032942 10.440332 11.731627 42 H 9.171227 8.561763 10.321308 9.782289 10.604301 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808541 8.415109 10.570417 9.286710 10.334963 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306379 3.327116 0.000000 34 H 9.856656 2.570087 1.773806 0.000000 35 H 8.143566 3.051623 4.220262 4.676698 0.000000 36 H 9.884993 2.508027 4.710709 4.521315 1.771463 37 H 8.978673 2.481899 4.887172 4.824644 1.768657 38 H 8.657689 4.021543 2.529931 3.476781 3.440753 39 H 10.394501 4.259542 4.486745 4.652165 3.443400 40 H 13.879112 4.514131 6.118356 4.702430 6.482716 41 H 12.867568 5.747759 6.554958 6.208626 5.499046 42 H 11.900058 4.686928 3.637226 2.543453 6.701529 43 H 6.622181 5.159573 4.588957 5.145636 5.893025 44 H 11.350307 6.844939 4.764528 5.173378 7.097586 45 H 4.571779 6.839145 5.867989 6.892916 6.635768 46 H 4.588670 5.532927 4.465367 5.913540 3.687804 47 H 2.665194 8.940580 7.656424 8.957666 8.102576 48 H 2.666931 8.006112 6.663957 8.250447 5.947651 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028811 4.587620 2.402014 0.000000 40 H 5.014968 6.205175 5.974229 4.938198 0.000000 41 H 4.424298 6.190693 4.727868 2.497203 4.284116 42 H 6.213510 6.991148 4.555046 5.339328 4.215659 43 H 6.831301 5.669610 6.558454 8.232415 9.326650 44 H 7.099119 8.263961 3.743658 4.595571 6.582390 45 H 7.974335 6.750564 7.385418 9.197523 11.157812 46 H 5.407408 4.835891 4.356388 5.888402 9.426285 47 H 9.672782 8.510439 8.749167 10.620545 13.244714 48 H 7.710286 7.103000 6.418264 7.943946 11.844276 41 42 43 44 45 41 H 0.000000 42 H 6.129904 0.000000 43 H 10.389996 7.450765 0.000000 44 H 5.499778 4.153195 9.282440 0.000000 45 H 11.556352 9.167819 2.261204 10.224054 0.000000 46 H 8.355387 8.021468 4.768568 7.681391 4.279781 47 H 13.081444 11.122951 4.704109 11.483410 2.451530 48 H 10.377532 10.221755 6.322811 9.308824 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695543233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297213848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 672. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000470 -0.000003751 -0.000002095 2 9 0.000000264 -0.000003767 -0.000001422 3 9 0.000000397 -0.000000414 -0.000001670 4 8 -0.000000004 0.000001309 0.000000473 5 7 -0.000001134 -0.000001870 0.000003071 6 7 0.000000230 0.000000139 -0.000001255 7 7 -0.000000968 -0.000000254 0.000003879 8 7 -0.000001431 -0.000002717 0.000004925 9 7 -0.000000158 0.000005658 0.000001922 10 6 0.000000081 -0.000000409 -0.000000252 11 6 0.000000499 -0.000000707 -0.000002089 12 6 -0.000000412 -0.000002011 0.000001220 13 6 0.000000104 -0.000000463 -0.000000552 14 6 0.000000949 0.000001124 -0.000003404 15 6 0.000000341 -0.000000849 -0.000001863 16 6 0.000000217 -0.000002054 -0.000001275 17 6 0.000000177 0.000001317 -0.000000375 18 6 0.000000393 -0.000000697 -0.000001076 19 6 0.000000269 -0.000002148 -0.000001634 20 6 0.000000246 0.000001330 -0.000000750 21 6 -0.000000924 -0.000003207 0.000003355 22 6 0.000000147 -0.000002302 -0.000001290 23 6 0.000000365 -0.000000423 -0.000001160 24 6 0.000000229 0.000000737 -0.000000455 25 6 -0.000001252 -0.000000582 0.000005126 26 6 -0.000000029 0.000000109 -0.000000332 27 6 0.000000081 0.000002629 0.000000219 28 6 -0.000000056 0.000001327 0.000000327 29 6 -0.000000038 0.000003961 0.000000683 30 6 0.000000007 0.000003316 0.000000806 31 6 -0.000000210 0.000004572 0.000001302 32 1 0.000000636 -0.000002021 -0.000002798 33 1 -0.000000474 -0.000001744 0.000001738 34 1 -0.000000368 -0.000003397 0.000000565 35 1 0.000000810 0.000002341 -0.000002790 36 1 0.000001003 0.000001367 -0.000003700 37 1 0.000001261 0.000000757 -0.000004820 38 1 -0.000000419 0.000001598 0.000001808 39 1 0.000000121 0.000002664 0.000000018 40 1 0.000000375 -0.000003500 -0.000001993 41 1 0.000000270 0.000002673 -0.000000618 42 1 -0.000000891 -0.000004627 0.000002664 43 1 0.000000166 -0.000003477 -0.000001328 44 1 -0.000001574 0.000000369 0.000006155 45 1 0.000000133 -0.000001383 -0.000000737 46 1 0.000000144 0.000003181 0.000000035 47 1 -0.000000018 0.000000836 0.000000355 48 1 -0.000000021 0.000005457 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000058 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 4.77D-11 DEPred=-1.60D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.45714761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00543 0.00000 0.00000 0.00001 0.00001 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00510 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 -0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 -0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 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0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000043 0.000004 NO Predicted change in Energy=-2.108938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591607 2.605003 2 9 0 -3.552945 -0.920470 1.743590 3 9 0 -6.929919 -0.948429 -1.487243 4 8 0 -0.781895 0.294420 -1.226483 5 7 0 -2.161064 1.985835 0.795440 6 7 0 1.557126 -1.052893 0.243441 7 7 0 -1.950195 2.721893 -0.316266 8 7 0 -3.767430 3.465809 0.787343 9 7 0 8.635621 0.817378 -1.739859 10 6 0 -1.499675 -0.194217 -0.122504 11 6 0 -0.867837 -1.558416 0.270553 12 6 0 -1.360729 0.809226 1.041906 13 6 0 -2.968093 -0.399478 -0.485019 14 6 0 -0.773107 -2.485080 -0.938210 15 6 0 0.485781 -1.379684 0.890912 16 6 0 -3.928624 -0.755505 0.453829 17 6 0 -3.409838 -0.237380 -1.795167 18 6 0 2.648444 -0.944546 1.073024 19 6 0 -5.262024 -0.945834 0.152871 20 6 0 -4.739055 -0.419181 -2.150581 21 6 0 -3.254309 2.433106 1.428333 22 6 0 2.387836 -1.199238 2.391996 23 6 0 -5.642913 -0.770320 -1.165508 24 6 0 3.942553 -0.573192 0.491530 25 6 0 -2.938433 3.596719 -0.272025 26 6 0 5.117092 -0.565994 1.250332 27 6 0 4.007937 -0.215506 -0.858625 28 6 0 6.324078 -0.208055 0.682062 29 6 0 5.210739 0.143242 -1.437246 30 6 0 6.377873 0.149742 -0.668851 31 6 0 7.623604 0.518302 -1.260311 32 1 0 -1.528118 -1.995591 1.020879 33 1 0 -0.314398 1.100781 1.115785 34 1 0 -1.681960 0.381175 1.986605 35 1 0 -0.089568 -2.061795 -1.669584 36 1 0 -1.750880 -2.614191 -1.399432 37 1 0 -0.400399 -3.461559 -0.634116 38 1 0 -1.004130 1.236131 -1.314548 39 1 0 -2.679870 0.031775 -2.543813 40 1 0 -5.973354 -1.216782 0.917382 41 1 0 -5.075830 -0.292618 -3.168449 42 1 0 -3.625327 1.984693 2.334754 43 1 0 3.061756 -1.176691 3.230776 44 1 0 -3.056504 4.353979 -1.028571 45 1 0 5.093233 -0.849703 2.293130 46 1 0 3.098803 -0.222860 -1.441283 47 1 0 7.227962 -0.206425 1.273757 48 1 0 5.254354 0.419848 -2.480756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425033 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532003 4.239812 6.277808 0.000000 5 N 4.945820 3.359007 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662339 3.073589 4.833581 7 N 5.861025 4.480917 6.296039 2.843597 1.349866 8 N 7.011084 4.494425 5.887323 4.798606 2.184217 9 N 9.332588 12.795143 15.667416 9.445986 11.151746 10 C 3.792993 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341196 2.383591 3.809154 12 C 3.549693 2.879239 6.364104 2.397011 1.444192 13 C 4.968302 2.362241 4.123332 2.410545 2.824994 14 C 3.953193 4.167440 6.369386 2.794423 4.992098 15 C 1.745063 4.153221 7.799629 2.982112 4.282712 16 C 5.203668 1.353452 3.579491 3.718561 3.279620 17 C 6.194919 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237586 9.914637 4.311612 5.638755 19 C 6.511301 2.334948 2.339200 4.848959 4.315499 20 C 7.345609 4.101550 2.349470 4.125809 4.594472 21 C 5.787857 3.381573 5.783207 4.211277 1.340071 22 C 1.711849 5.982560 10.096136 5.037023 5.778077 23 C 7.454662 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607283 11.057441 5.101444 6.625339 25 C 6.977953 4.984508 6.169853 4.057933 2.082963 26 C 4.699758 8.691289 12.360059 6.455461 7.725950 27 C 4.959937 8.027169 10.980393 4.830925 6.755620 28 C 6.070184 9.959416 13.450743 7.374950 8.764910 29 C 6.275321 9.383569 12.189743 5.998245 7.919818 30 C 6.752024 10.275523 13.378082 7.182908 8.856005 31 C 8.175699 11.662278 14.629006 8.408548 10.105419 32 H 2.792025 2.403772 6.047039 3.294182 4.037721 33 H 3.250914 3.868822 7.398658 2.520911 2.072708 34 H 3.180739 2.292143 6.432460 3.337900 2.055078 35 H 4.378752 4.994733 6.932765 2.495478 5.172112 36 H 4.823062 3.999340 5.441040 3.070645 5.113311 37 H 3.908742 4.695654 7.048283 3.821494 5.900650 38 H 5.136570 4.527648 6.317999 0.971577 2.520437 39 H 6.388161 4.477818 4.487767 2.325221 3.903604 40 H 6.927746 2.574645 2.601779 5.816454 4.980480 41 H 8.293887 5.180879 2.587313 4.749076 5.422143 42 H 5.646009 2.965583 5.842191 4.860507 2.124513 43 H 2.444681 6.784662 11.051940 6.066711 6.573453 44 H 7.932850 5.979226 6.582497 4.657578 3.120406 45 H 4.431689 8.663914 12.603856 6.943618 7.931468 46 H 4.881841 7.407822 10.055040 3.920910 6.127598 47 H 6.771004 10.814738 14.443659 8.405941 9.653424 48 H 7.094601 9.859517 12.301048 6.166461 8.256767 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585280 10.849576 12.931999 0.000000 10 C 3.196135 2.957061 4.400719 10.313263 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553948 12 C 3.552311 2.418760 3.593668 10.376189 1.543390 13 C 4.629818 3.287484 4.147082 11.734630 1.526369 14 C 2.979504 5.374469 6.881612 10.003650 2.537977 15 C 1.293751 4.920792 6.448204 8.841263 2.524754 16 C 5.497832 4.074251 4.237535 12.850933 2.558710 17 C 5.430627 3.615936 4.528889 12.091676 2.539367 18 C 1.375108 6.043210 7.790782 6.845653 4.381687 19 C 6.820592 4.963922 4.700953 14.136332 3.846560 20 C 6.765710 4.583535 4.966749 13.437995 3.828483 21 C 6.058553 2.197211 1.319333 12.410417 3.519469 22 C 2.308199 6.444259 7.888275 7.757176 4.737670 23 C 7.342040 5.152954 5.027510 14.378011 4.311168 24 C 2.445797 6.799603 8.708896 5.379374 5.489855 25 C 6.488039 1.320565 1.351530 11.993248 4.057534 26 C 3.731522 7.950533 9.767524 4.820270 6.767903 27 C 2.814648 6.664968 8.758859 4.822746 5.556628 28 C 4.861067 8.834300 10.739968 3.501491 7.865026 29 C 4.195752 7.693180 9.828314 3.503691 6.846319 30 C 5.051555 8.723359 10.772371 2.586546 7.903959 31 C 6.444538 9.869380 11.943045 1.159134 9.221524 32 H 3.318407 4.921459 5.907279 10.901196 2.133795 33 H 2.983605 2.711939 4.198174 9.398822 2.148316 34 H 3.948019 3.294560 3.911826 10.978583 2.193774 35 H 2.718300 5.308208 7.079376 9.188226 2.805300 36 H 4.009936 5.448556 6.768667 10.943992 2.747712 37 H 3.225474 6.382631 7.832360 10.058907 3.485065 38 H 3.771869 2.024622 4.126165 9.658211 1.926766 39 H 5.186274 3.568071 4.906320 11.371185 2.703086 40 H 7.562353 5.763754 5.177806 14.987357 4.705402 41 H 7.497675 5.195365 5.611237 13.830288 4.698548 42 H 6.360687 3.221403 2.146713 12.972892 3.912053 43 H 3.347148 7.273247 8.611676 7.729908 5.745990 44 H 7.220655 2.096426 2.142850 12.235982 4.891908 45 H 4.092257 8.317159 9.970075 5.620736 7.052049 46 H 2.429819 5.952278 8.106677 5.641595 4.783931 47 H 5.825498 9.764312 11.602609 3.480166 8.838628 48 H 4.822832 7.867017 10.067320 3.484239 7.180205 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061549 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064033 1.389536 3.858301 4.479689 17 C 3.531870 3.652836 1.392085 3.569157 4.867826 18 C 3.658556 4.376089 5.854066 4.257384 2.213509 19 C 4.438241 4.369292 2.442852 4.869303 5.811213 20 C 4.705962 4.807706 2.431211 4.633198 6.121451 21 C 4.792489 2.524273 3.430214 5.995451 5.367910 22 C 3.902427 4.461884 6.132113 4.768146 2.429738 23 C 5.048239 5.069984 2.784825 5.167889 6.493156 24 C 4.915216 5.508066 6.981465 5.285538 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151606 26 C 6.145262 6.625469 8.270997 6.570164 4.715964 27 C 5.181855 5.786594 6.988449 5.292984 4.101436 28 C 7.329152 7.760195 9.367133 7.627592 5.958360 29 C 6.539213 7.055064 8.251944 6.554656 5.483142 30 C 7.503372 7.952834 9.363894 7.625703 6.284008 31 C 8.874732 9.279174 10.659617 8.923497 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616020 34 H 2.714709 1.085759 2.893524 4.194756 3.000045 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222810 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215683 2.421216 2.687096 3.747320 3.731806 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157655 5.039496 3.415598 5.665189 6.461243 41 H 5.579981 5.722161 3.413908 5.319237 6.970771 42 H 4.941487 2.860346 3.750646 6.231077 5.504991 43 H 4.934606 5.319153 7.125326 5.813647 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007646 45 H 6.334624 6.780210 8.538490 6.894198 4.845174 46 H 4.521983 5.207577 6.144336 4.512472 3.688531 47 H 8.268994 8.651642 10.348435 8.608261 6.854204 48 H 6.997461 7.504671 8.500759 6.866465 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401705 4.188870 6.810086 4.132186 4.811303 22 C 6.622013 7.215991 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707100 1.466545 9.218340 9.076055 25 C 4.522079 4.152408 7.324305 5.120000 4.785255 26 C 9.082693 9.060440 2.503789 10.443886 10.427435 27 C 8.062452 7.476695 2.472041 9.353538 8.844235 28 C 10.269844 10.044234 3.769026 11.621623 11.421968 29 C 9.376132 8.636395 3.748345 10.648630 9.991174 30 C 10.406909 9.859905 4.259135 11.720184 11.229660 31 C 11.747971 11.072215 5.686527 13.045312 12.430075 32 H 2.760758 3.816057 4.307098 3.974604 4.780517 33 H 4.116626 4.454892 3.600503 5.440114 5.705876 34 H 2.947701 4.203566 4.620019 4.235609 5.206026 35 H 4.577513 3.790574 4.033219 5.596518 4.954520 36 H 3.410551 2.925402 5.315525 4.185832 3.783052 37 H 4.577633 4.560712 4.306405 5.530246 5.511775 38 H 3.955558 2.861758 4.878232 5.004393 4.169973 39 H 3.341415 1.079707 6.513498 3.859449 2.144349 40 H 2.146760 3.858597 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337447 4.694708 7.037941 4.003421 5.209340 43 H 7.533541 8.247662 2.209210 8.877618 9.507127 44 H 5.391190 4.668307 8.064583 5.860729 5.183912 45 H 9.207921 9.454699 2.733980 10.574559 10.798417 46 H 7.297937 6.518270 2.654316 8.542098 7.872335 47 H 11.200141 11.071676 4.642962 12.561960 12.449130 48 H 9.711865 8.716089 4.613208 10.926815 10.034003 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763967 8.793903 0.000000 24 C 7.855587 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213785 8.082026 0.000000 26 C 8.894191 3.025431 11.029766 1.398348 9.194413 27 C 8.061360 3.762844 9.671654 1.398261 7.945389 28 C 9.963842 4.404580 12.121821 2.416876 10.058862 29 C 9.225619 4.943089 10.895421 2.416971 8.927107 30 C 10.118836 5.206624 12.066171 2.792830 9.941462 31 C 11.367685 6.610791 13.329291 4.220242 11.045813 32 H 4.770651 4.224788 4.817999 5.677295 5.910543 33 H 3.242816 3.771056 6.090845 4.616655 3.878310 34 H 2.644686 4.384665 5.191426 5.897560 4.125513 35 H 6.310056 4.835077 5.723778 4.810858 6.487526 36 H 5.977604 5.788435 4.313061 6.336923 6.423140 37 H 6.866263 4.695710 5.916849 5.335819 7.509462 38 H 3.744256 5.583450 5.056320 5.568234 3.225021 39 H 4.676999 7.180477 3.364923 7.309978 4.235174 40 H 4.579952 8.490247 2.155678 9.945892 5.813366 41 H 5.646054 9.351301 2.135780 9.736807 5.299498 42 H 1.077184 6.804324 4.890050 8.198357 3.140979 43 H 7.494805 1.076210 9.760313 2.939980 8.429551 44 H 3.124942 8.495842 5.741665 8.693360 1.076915 45 H 9.011446 2.729675 11.279775 2.155525 9.531965 46 H 7.459951 4.019057 8.763182 2.137852 7.239100 47 H 10.810597 5.065862 13.112109 3.397103 10.963983 48 H 9.577658 5.880653 11.040689 3.397269 9.060506 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683073 4.930870 6.780157 6.161330 6.991129 34 H 6.904081 6.389546 8.133000 7.699914 8.489165 35 H 6.154076 4.566836 7.078238 5.745383 6.907978 36 H 7.641034 6.261799 8.679116 7.487924 8.616826 37 H 6.509850 5.479114 7.585262 6.717475 7.680343 38 H 6.877181 5.237931 7.731414 6.311422 7.489401 39 H 8.691691 6.901288 9.567387 7.968603 9.250519 40 H 11.114512 10.187390 12.340978 11.509903 12.527423 41 H 11.112877 9.373156 12.032934 10.440332 11.731623 42 H 9.171252 8.561849 10.321347 9.782381 10.604371 43 H 2.918820 4.306081 4.251699 5.305730 5.288019 44 H 9.808527 8.415188 10.570418 9.286798 10.335011 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306442 3.327107 0.000000 34 H 9.856713 2.570080 1.773806 0.000000 35 H 8.143551 3.051623 4.220274 4.676701 0.000000 36 H 9.884979 2.508026 4.710712 4.521306 1.771463 37 H 8.978643 2.481899 4.887176 4.824643 1.768657 38 H 8.657713 4.021543 2.529934 3.476782 3.440754 39 H 10.394502 4.259551 4.486747 4.652160 3.443396 40 H 13.879125 4.514130 6.118353 4.702421 6.482698 41 H 12.867564 5.747769 6.554958 6.208618 5.499036 42 H 11.900136 4.686919 3.637229 2.543452 6.701521 43 H 6.622183 5.159572 4.588951 5.145654 5.893028 44 H 11.350366 6.844943 4.764526 5.173377 7.097589 45 H 4.571778 6.839151 5.867964 6.892915 6.635790 46 H 4.588670 5.532921 4.465485 5.913626 3.687752 47 H 2.665194 8.940582 7.656430 8.957686 8.102586 48 H 2.666931 8.006106 6.664066 8.250531 5.947610 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028822 4.587626 2.402015 0.000000 40 H 5.014944 6.205159 5.974235 4.938198 0.000000 41 H 4.424298 6.190694 4.727872 2.497203 4.284116 42 H 6.213487 6.991138 4.555043 5.339306 4.215640 43 H 6.831302 5.669614 6.558437 8.232408 9.326661 44 H 7.099125 8.263965 3.743661 4.595570 6.582411 45 H 7.974354 6.750596 7.385383 9.197509 11.157813 46 H 5.407369 4.835815 4.356463 5.888419 9.426304 47 H 9.672790 8.510450 8.749149 10.620533 13.244718 48 H 7.710250 7.102931 6.418331 7.943960 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129874 0.000000 43 H 10.389994 7.450791 0.000000 44 H 5.499784 4.153195 9.282427 0.000000 45 H 11.556343 9.167815 2.261194 10.224002 0.000000 46 H 8.355393 8.021575 4.768574 7.681509 4.279781 47 H 13.081434 11.122975 4.704105 11.483389 2.451529 48 H 10.377535 10.221869 6.322817 9.308952 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684168655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285839343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2219 2024. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000238 -0.000003067 -0.000002064 2 9 0.000000092 -0.000003836 -0.000001331 3 9 0.000000429 -0.000000417 -0.000001636 4 8 -0.000000134 0.000001632 0.000000592 5 7 -0.000000476 -0.000001986 0.000002628 6 7 0.000000417 0.000000328 -0.000001220 7 7 -0.000001039 -0.000000252 0.000003938 8 7 -0.000001254 -0.000002260 0.000004834 9 7 -0.000000268 0.000005643 0.000001841 10 6 -0.000000008 -0.000000341 -0.000000166 11 6 0.000000549 -0.000000702 -0.000002169 12 6 -0.000000368 -0.000001991 0.000001228 13 6 0.000000195 -0.000000314 -0.000000687 14 6 0.000000916 0.000000981 -0.000003499 15 6 0.000000467 -0.000001420 -0.000001697 16 6 0.000000176 -0.000002132 -0.000001115 17 6 0.000000132 0.000001309 -0.000000454 18 6 0.000000093 -0.000000388 -0.000000973 19 6 0.000000319 -0.000002151 -0.000001446 20 6 0.000000257 0.000001337 -0.000000748 21 6 -0.000001183 -0.000003273 0.000003476 22 6 0.000000367 -0.000002853 -0.000001535 23 6 0.000000278 -0.000000377 -0.000001515 24 6 0.000000058 0.000000754 -0.000000341 25 6 -0.000001467 -0.000000843 0.000005048 26 6 0.000000161 0.000000054 -0.000000309 27 6 0.000000099 0.000002754 0.000000032 28 6 0.000000033 0.000001344 0.000000275 29 6 0.000000001 0.000003956 0.000000696 30 6 -0.000000107 0.000003267 0.000000754 31 6 -0.000000071 0.000004624 0.000001513 32 1 0.000000612 -0.000002016 -0.000002801 33 1 -0.000000574 -0.000001672 0.000001671 34 1 -0.000000234 -0.000003516 0.000000606 35 1 0.000000840 0.000002358 -0.000002805 36 1 0.000001020 0.000001342 -0.000003694 37 1 0.000001282 0.000000759 -0.000004819 38 1 -0.000000398 0.000001408 0.000001912 39 1 0.000000111 0.000002640 0.000000032 40 1 0.000000311 -0.000003505 -0.000001960 41 1 0.000000289 0.000002658 -0.000000566 42 1 -0.000000948 -0.000004710 0.000002839 43 1 0.000000197 -0.000003524 -0.000001320 44 1 -0.000001556 0.000000327 0.000006199 45 1 0.000000110 -0.000001440 -0.000000721 46 1 0.000000138 0.000003207 0.000000046 47 1 -0.000000067 0.000000820 0.000000320 48 1 -0.000000034 0.000005483 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000067 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= -4.32D-11 DEPred=-2.11D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-8.60417080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -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 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.354338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735224 -1.591627 2.605002 2 9 0 -3.552939 -0.920440 1.743602 3 9 0 -6.929932 -0.948415 -1.487211 4 8 0 -0.781898 0.294390 -1.226505 5 7 0 -2.161035 1.985835 0.795412 6 7 0 1.557120 -1.052902 0.243443 7 7 0 -1.950182 2.721873 -0.316311 8 7 0 -3.767387 3.465826 0.787322 9 7 0 8.635600 0.817445 -1.739834 10 6 0 -1.499673 -0.194231 -0.122516 11 6 0 -0.867842 -1.558431 0.270551 12 6 0 -1.360707 0.809223 1.041882 13 6 0 -2.968095 -0.399484 -0.485018 14 6 0 -0.773114 -2.485104 -0.938206 15 6 0 0.485776 -1.379702 0.890912 16 6 0 -3.928624 -0.755489 0.453841 17 6 0 -3.409846 -0.237401 -1.795165 18 6 0 2.648437 -0.944559 1.073027 19 6 0 -5.262027 -0.945810 0.152894 20 6 0 -4.739067 -0.419196 -2.150569 21 6 0 -3.254263 2.433127 1.428319 22 6 0 2.387830 -1.199264 2.391997 23 6 0 -5.642922 -0.770313 -1.165486 24 6 0 3.942544 -0.573193 0.491536 25 6 0 -2.938411 3.596709 -0.272065 26 6 0 5.117092 -0.566049 1.250326 27 6 0 4.007916 -0.215437 -0.858601 28 6 0 6.324076 -0.208093 0.682061 29 6 0 5.210716 0.143327 -1.437216 30 6 0 6.377858 0.149776 -0.668833 31 6 0 7.623586 0.518354 -1.260288 32 1 0 -1.528127 -1.995598 1.020879 33 1 0 -0.314372 1.100771 1.115744 34 1 0 -1.681928 0.381185 1.986590 35 1 0 -0.089571 -2.061828 -1.669581 36 1 0 -1.750887 -2.614212 -1.399430 37 1 0 -0.400413 -3.461583 -0.634104 38 1 0 -1.004130 1.236100 -1.314578 39 1 0 -2.679881 0.031736 -2.543820 40 1 0 -5.973355 -1.216742 0.917412 41 1 0 -5.075847 -0.292645 -3.168438 42 1 0 -3.625268 1.984733 2.334755 43 1 0 3.061750 -1.176718 3.230776 44 1 0 -3.056489 4.353957 -1.028622 45 1 0 5.093241 -0.849817 2.293108 46 1 0 3.098776 -0.222752 -1.441249 47 1 0 7.227966 -0.206504 1.273746 48 1 0 5.254323 0.419988 -2.480712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712895 4.673652 0.000000 4 O 4.532016 4.239814 6.277807 0.000000 5 N 4.945824 3.359002 6.046699 2.975089 0.000000 6 N 2.557870 5.327356 8.662340 3.073589 4.833557 7 N 5.861037 4.480906 6.296025 2.843591 1.349866 8 N 7.011084 4.494417 5.887335 4.798609 2.184217 9 N 9.332587 12.795118 15.667414 9.445970 11.151679 10 C 3.792998 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128364 6.341197 2.383592 3.809154 12 C 3.549697 2.879241 6.364108 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167457 6.369398 2.794419 4.992099 15 C 1.745062 4.153218 7.799628 2.982119 4.282705 16 C 5.203661 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237574 9.914635 4.311617 5.638733 19 C 6.511293 2.334947 2.339200 4.848958 4.315498 20 C 7.345605 4.101551 2.349470 4.125807 4.594477 21 C 5.787853 3.381571 5.783224 4.211280 1.340071 22 C 1.711849 5.982549 10.096132 5.037036 5.778072 23 C 7.454655 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607267 11.057440 5.101443 6.625303 25 C 6.977961 4.984495 6.169843 4.057932 2.082963 26 C 4.699758 8.691280 12.360061 6.455473 7.725943 27 C 4.959936 8.027143 10.980389 4.830901 6.755540 28 C 6.070184 9.959404 13.450745 7.374956 8.764889 29 C 6.275319 9.383542 12.189739 5.998220 7.919734 30 C 6.752022 10.275502 13.378081 7.182898 8.855949 31 C 8.175697 11.662256 14.629006 8.408536 10.105356 32 H 2.792024 2.403780 6.047032 3.294182 4.037724 33 H 3.250931 3.868827 7.398660 2.520905 2.072707 34 H 3.180730 2.292151 6.432471 3.337899 2.055079 35 H 4.378748 4.994748 6.932783 2.495476 5.172111 36 H 4.823059 3.999363 5.441056 3.070637 5.113314 37 H 3.908735 4.695670 7.048293 3.821492 5.900650 38 H 5.136585 4.527644 6.317993 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325219 3.903610 40 H 6.927737 2.574646 2.601778 5.816453 4.980478 41 H 8.293883 5.180880 2.587313 4.749075 5.422149 42 H 5.645996 2.965590 5.842224 4.860512 2.124513 43 H 2.444682 6.784650 11.051934 6.066725 6.573449 44 H 7.932861 5.979210 6.582478 4.657575 3.120407 45 H 4.431690 8.663913 12.603858 6.943641 7.931491 46 H 4.881838 7.407790 10.055033 3.920865 6.127489 47 H 6.771005 10.814730 14.443662 8.405954 9.653419 48 H 7.094599 9.859485 12.301042 6.166423 8.256658 6 7 8 9 10 6 N 0.000000 7 N 5.182993 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585280 10.849518 12.931919 0.000000 10 C 3.196126 2.957056 4.400721 10.313242 0.000000 11 C 2.477244 4.453860 5.823879 10.000092 1.553948 12 C 3.552285 2.418760 3.593668 10.376134 1.543390 13 C 4.629815 3.287473 4.147087 11.734616 1.526369 14 C 2.979511 5.374462 6.881619 10.003666 2.537978 15 C 1.293751 4.920791 6.448198 8.841262 2.524754 16 C 5.497827 4.074238 4.237535 12.850916 2.558711 17 C 5.430628 3.615927 4.528903 12.091672 2.539366 18 C 1.375108 6.043201 7.790758 6.845652 4.381681 19 C 6.820589 4.963907 4.700955 14.136319 3.846561 20 C 6.765711 4.583524 4.966765 13.437994 3.828483 21 C 6.058526 2.197211 1.319333 12.410337 3.519473 22 C 2.308199 6.444268 7.888266 7.757175 4.737673 23 C 7.342040 5.152940 5.027521 14.378006 4.311169 24 C 2.445796 6.799580 8.708857 5.379374 5.489845 25 C 6.488022 1.320565 1.351530 11.993181 4.057531 26 C 3.731520 7.950543 9.767515 4.820271 6.767903 27 C 2.814650 6.664893 8.758773 4.822745 5.556601 28 C 4.861065 8.834296 10.739943 3.501493 7.865022 29 C 4.195753 7.693100 9.828219 3.503690 6.846291 30 C 5.051554 8.723314 10.772306 2.586546 7.903942 31 C 6.444538 9.869327 11.942971 1.159134 9.221505 32 H 3.318408 4.921456 5.907282 10.901197 2.133795 33 H 2.983572 2.711941 4.198173 9.398755 2.148315 34 H 3.947987 3.294561 3.911827 10.978521 2.193775 35 H 2.718305 5.308202 7.079383 9.188240 2.805301 36 H 4.009941 5.448547 6.768679 10.944005 2.747713 37 H 3.225487 6.382625 7.832366 10.058938 3.485066 38 H 3.771865 2.024616 4.126166 9.658184 1.926765 39 H 5.186275 3.568066 4.906338 11.371184 2.703085 40 H 7.562350 5.763739 5.177804 14.987343 4.705403 41 H 7.497677 5.195357 5.611257 13.830292 4.698547 42 H 6.360657 3.221403 2.146714 12.972807 3.912060 43 H 3.347149 7.273259 8.611666 7.729906 5.745992 44 H 7.220642 2.096426 2.142850 12.235918 4.891904 45 H 4.092252 8.317202 9.970100 5.620738 7.052060 46 H 2.429823 5.952166 8.106561 5.641594 4.783890 47 H 5.825496 9.764326 11.602603 3.480168 8.838629 48 H 4.822835 7.866905 10.067195 3.484237 7.180168 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514977 2.525093 0.000000 14 C 1.526037 3.888265 3.061557 0.000000 15 C 1.499691 2.867696 3.844897 2.480401 0.000000 16 C 3.169652 3.064036 1.389536 3.858316 4.479687 17 C 3.531867 3.652839 1.392085 3.569160 4.867826 18 C 3.658556 4.376066 5.854063 4.257388 2.213509 19 C 4.438244 4.369296 2.442852 4.869318 5.811211 20 C 4.705960 4.807710 2.431212 4.633204 6.121450 21 C 4.792491 2.524273 3.430224 5.995460 5.367901 22 C 3.902427 4.461878 6.132112 4.768144 2.429738 23 C 5.048240 5.069988 2.784825 5.167901 6.493155 24 C 4.915216 5.508032 6.981459 5.285546 3.572003 25 C 5.581859 3.462035 4.001972 6.490046 6.151604 26 C 6.145260 6.625458 8.270998 6.570158 4.715962 27 C 5.181857 5.786525 6.988432 5.293012 4.101437 28 C 7.329150 7.760173 9.367131 7.627591 5.958358 29 C 6.539214 7.054994 8.251926 6.554684 5.483143 30 C 7.503372 7.952786 9.363884 7.625717 6.284007 31 C 8.874732 9.279122 10.659606 8.923513 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157842 2.616015 34 H 2.714708 1.085759 2.893530 4.194757 3.000029 35 H 2.150169 4.148584 3.528807 1.086877 2.711539 36 H 2.164088 4.222813 2.687521 1.088777 3.431084 37 H 2.158443 4.687310 3.998959 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731813 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157659 5.039500 3.415598 5.665207 6.461241 41 H 5.579978 5.722165 3.413909 5.319240 6.970771 42 H 4.941493 2.860346 3.750664 6.231091 5.504978 43 H 4.934606 5.319149 7.125325 5.813645 3.485945 44 H 6.436953 4.441599 4.785239 7.210737 7.007645 45 H 6.334619 6.780223 8.538497 6.894177 4.845170 46 H 4.521986 5.207484 6.144309 4.512518 3.688533 47 H 8.268991 8.651633 10.348437 8.608253 6.854202 48 H 6.997464 7.504584 8.500735 6.866504 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740133 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401712 4.188888 6.810057 4.132196 4.811323 22 C 6.622007 7.215993 1.368383 7.974844 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707100 1.466545 9.218332 9.076056 25 C 4.522067 4.152406 7.324292 5.119986 4.785251 26 C 9.082689 9.060447 2.503789 10.443883 10.427441 27 C 8.062433 7.476686 2.472041 9.353525 8.844231 28 C 10.269838 10.044239 3.769025 11.621619 11.421973 29 C 9.376113 8.636386 3.748345 10.648616 9.991170 30 C 10.406895 9.859903 4.259134 11.720174 11.229661 31 C 11.747956 11.072212 5.686526 13.045302 12.430076 32 H 2.760758 3.816048 4.307098 3.974602 4.780508 33 H 4.116629 4.454891 3.600478 5.440117 5.705876 34 H 2.947710 4.203573 4.619984 4.235620 5.206035 35 H 4.577528 3.790584 4.033222 5.596535 4.954533 36 H 3.410572 2.925403 5.315528 4.185854 3.783058 37 H 4.577646 4.560713 4.306413 5.530260 5.511779 38 H 3.955553 2.861754 4.878236 5.004387 4.169968 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390064 1.079579 42 H 3.337466 4.694734 7.037903 4.003447 5.209372 43 H 7.533534 8.247664 2.209210 8.877610 9.507127 44 H 5.391174 4.668299 8.064576 5.860709 5.183900 45 H 9.207923 9.454709 2.733979 10.574560 10.798425 46 H 7.297912 6.518254 2.654315 8.542080 7.872325 47 H 11.200139 11.071685 4.642962 12.561959 12.449138 48 H 9.711841 8.716075 4.613208 10.926798 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779097 0.000000 23 C 4.763984 8.793900 0.000000 24 C 7.855543 2.533939 9.729632 0.000000 25 C 2.084465 7.646400 5.213776 8.081999 0.000000 26 C 8.894173 3.025432 11.029768 1.398348 9.194419 27 C 8.061275 3.762842 9.671647 1.398261 7.945310 28 C 9.963811 4.404580 12.121822 2.416876 10.058853 29 C 9.225527 4.943087 10.895414 2.416971 8.927020 30 C 10.118770 5.206622 12.066167 2.792830 9.941411 31 C 11.367611 6.610790 13.329288 4.220241 11.045752 32 H 4.770656 4.224788 4.817993 5.677295 5.910541 33 H 3.242813 3.771058 6.090847 4.616614 3.878311 34 H 2.644687 4.384644 5.191436 5.897517 4.125514 35 H 6.310062 4.835075 5.723795 4.810864 6.487525 36 H 5.977620 5.788434 4.313077 6.336929 6.423138 37 H 6.866270 4.695707 5.916858 5.335835 7.509460 38 H 3.744257 5.583466 5.056314 5.568229 3.225019 39 H 4.677017 7.180483 3.364922 7.309982 4.235178 40 H 4.579960 8.490237 2.155678 9.945883 5.813351 41 H 5.646076 9.351303 2.135780 9.736811 5.299498 42 H 1.077184 6.804297 4.890081 8.198305 3.140979 43 H 7.494789 1.076210 9.760308 2.939979 8.429558 44 H 3.124942 8.495852 5.741647 8.693339 1.076915 45 H 9.011460 2.729678 11.279779 2.155525 9.532006 46 H 7.459841 4.019053 8.763171 2.137852 7.238984 47 H 10.810581 5.065863 13.112112 3.397103 10.963994 48 H 9.577541 5.880650 11.040679 3.397269 9.060384 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683062 4.930783 6.780132 6.161242 6.991070 34 H 6.904057 6.389476 8.132966 7.699842 8.489109 35 H 6.154068 4.566865 7.078236 5.745411 6.907991 36 H 7.641028 6.261824 8.679115 7.487948 8.616838 37 H 6.509843 5.479163 7.585264 6.717524 7.680369 38 H 6.877197 5.237890 7.731421 6.311379 7.489382 39 H 8.691701 6.901282 9.567396 7.968597 9.250521 40 H 11.114506 10.187376 12.340971 11.509888 12.527411 41 H 11.112885 9.373156 12.032943 10.440334 11.731629 42 H 9.171222 8.561762 10.321304 9.782287 10.604298 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808541 8.415111 10.570417 9.286712 10.334965 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381720 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306378 3.327116 0.000000 34 H 9.856654 2.570088 1.773806 0.000000 35 H 8.143566 3.051623 4.220261 4.676698 0.000000 36 H 9.884993 2.508027 4.710709 4.521315 1.771463 37 H 8.978673 2.481899 4.887172 4.824644 1.768657 38 H 8.657690 4.021542 2.529930 3.476781 3.440753 39 H 10.394503 4.259542 4.486744 4.652165 3.443401 40 H 13.879113 4.514131 6.118357 4.702432 6.482717 41 H 12.867570 5.747759 6.554957 6.208627 5.499047 42 H 11.900055 4.686929 3.637225 2.543453 6.701531 43 H 6.622181 5.159572 4.588957 5.145633 5.893025 44 H 11.350310 6.844939 4.764528 5.173378 7.097586 45 H 4.571779 6.839145 5.867986 6.892912 6.635769 46 H 4.588670 5.532927 4.465367 5.913539 3.687804 47 H 2.665194 8.940579 7.656421 8.957663 8.102576 48 H 2.666931 8.006112 6.663957 8.250446 5.947651 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922977 4.784950 0.000000 39 H 3.028812 4.587621 2.402013 0.000000 40 H 5.014970 6.205176 5.974229 4.938198 0.000000 41 H 4.424299 6.190694 4.727868 2.497203 4.284116 42 H 6.213512 6.991149 4.555046 5.339330 4.215663 43 H 6.831301 5.669610 6.558455 8.232415 9.326650 44 H 7.099118 8.263961 3.743658 4.595569 6.582389 45 H 7.974335 6.750565 7.385418 9.197524 11.157811 46 H 5.407408 4.835890 4.356390 5.888404 9.426286 47 H 9.672782 8.510440 8.749168 10.620545 13.244713 48 H 7.710286 7.102999 6.418267 7.943948 11.844277 41 42 43 44 45 41 H 0.000000 42 H 6.129907 0.000000 43 H 10.389996 7.450761 0.000000 44 H 5.499776 4.153195 9.282440 0.000000 45 H 11.556352 9.167814 2.261204 10.224053 0.000000 46 H 8.355389 8.021468 4.768568 7.681394 4.279781 47 H 13.081445 11.122946 4.704108 11.483410 2.451530 48 H 10.377534 10.221755 6.322811 9.308828 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695697097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297367710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2597 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000534 -0.000003940 -0.000002075 2 9 0.000000286 -0.000003742 -0.000001494 3 9 0.000000373 -0.000000416 -0.000001683 4 8 0.000000018 0.000001308 0.000000436 5 7 -0.000001201 -0.000001895 0.000003093 6 7 0.000000258 0.000000073 -0.000001296 7 7 -0.000000999 -0.000000323 0.000003879 8 7 -0.000001518 -0.000002834 0.000004828 9 7 -0.000000211 0.000005649 0.000001962 10 6 0.000000070 -0.000000417 -0.000000271 11 6 0.000000464 -0.000000721 -0.000002100 12 6 -0.000000478 -0.000001971 0.000001211 13 6 0.000000067 -0.000000484 -0.000000514 14 6 0.000000950 0.000001142 -0.000003384 15 6 0.000000357 -0.000000694 -0.000001860 16 6 0.000000242 -0.000002043 -0.000001233 17 6 0.000000226 0.000001319 -0.000000350 18 6 0.000000350 -0.000000787 -0.000001087 19 6 0.000000296 -0.000002144 -0.000001639 20 6 0.000000251 0.000001334 -0.000000778 21 6 -0.000000810 -0.000003156 0.000003379 22 6 0.000000094 -0.000002166 -0.000001230 23 6 0.000000352 -0.000000439 -0.000001090 24 6 0.000000218 0.000000723 -0.000000482 25 6 -0.000001178 -0.000000453 0.000005214 26 6 0.000000032 0.000000128 -0.000000316 27 6 0.000000094 0.000002633 0.000000177 28 6 -0.000000045 0.000001343 0.000000250 29 6 0.000000024 0.000003971 0.000000727 30 6 -0.000000008 0.000003313 0.000000839 31 6 -0.000000196 0.000004564 0.000001263 32 1 0.000000629 -0.000002033 -0.000002788 33 1 -0.000000449 -0.000001756 0.000001743 34 1 -0.000000399 -0.000003394 0.000000576 35 1 0.000000812 0.000002346 -0.000002788 36 1 0.000001001 0.000001375 -0.000003694 37 1 0.000001259 0.000000759 -0.000004816 38 1 -0.000000417 0.000001619 0.000001784 39 1 0.000000125 0.000002667 0.000000011 40 1 0.000000385 -0.000003497 -0.000002001 41 1 0.000000259 0.000002677 -0.000000642 42 1 -0.000000894 -0.000004625 0.000002657 43 1 0.000000155 -0.000003460 -0.000001328 44 1 -0.000001580 0.000000368 0.000006148 45 1 0.000000129 -0.000001385 -0.000000719 46 1 0.000000130 0.000003177 0.000000037 47 1 -0.000000032 0.000000835 0.000000351 48 1 -0.000000026 0.000005452 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006148 RMS 0.000001976 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 0.000000079 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -5.00D-12 DEPred=-2.35D-11 R= 2.12D-01 Trust test= 2.12D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.23653219D-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= 2.07328843D-03 Quartic linear search produced a step of -0.41014. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 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1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 -0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.89737 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 -0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 -0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 -0.00000 0.00000 -0.00000 0.01255 D103 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00283 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14100 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 -0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00653 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.779061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591618 2.605004 2 9 0 -3.552941 -0.920449 1.743598 3 9 0 -6.929926 -0.948422 -1.487224 4 8 0 -0.781896 0.294401 -1.226496 5 7 0 -2.161048 1.985835 0.795422 6 7 0 1.557123 -1.052900 0.243444 7 7 0 -1.950187 2.721881 -0.316294 8 7 0 -3.767406 3.465818 0.787326 9 7 0 8.635607 0.817418 -1.739845 10 6 0 -1.499673 -0.194226 -0.122511 11 6 0 -0.867840 -1.558425 0.270554 12 6 0 -1.360716 0.809225 1.041891 13 6 0 -2.968094 -0.399482 -0.485019 14 6 0 -0.773111 -2.485095 -0.938205 15 6 0 0.485778 -1.379695 0.890914 16 6 0 -3.928623 -0.755494 0.453837 17 6 0 -3.409841 -0.237394 -1.795166 18 6 0 2.648440 -0.944553 1.073026 19 6 0 -5.262025 -0.945819 0.152885 20 6 0 -4.739061 -0.419192 -2.150574 21 6 0 -3.254283 2.433118 1.428322 22 6 0 2.387832 -1.199251 2.391998 23 6 0 -5.642918 -0.770317 -1.165495 24 6 0 3.942548 -0.573192 0.491534 25 6 0 -2.938420 3.596713 -0.272052 26 6 0 5.117094 -0.566037 1.250326 27 6 0 4.007922 -0.215455 -0.858608 28 6 0 6.324079 -0.208088 0.682058 29 6 0 5.210722 0.143303 -1.437226 30 6 0 6.377863 0.149763 -0.668841 31 6 0 7.623592 0.518334 -1.260298 32 1 0 -1.528124 -1.995594 1.020881 33 1 0 -0.314383 1.100776 1.115761 34 1 0 -1.681942 0.381183 1.986596 35 1 0 -0.089569 -2.061817 -1.669579 36 1 0 -1.750884 -2.614204 -1.399428 37 1 0 -0.400408 -3.461574 -0.634105 38 1 0 -1.004129 1.236111 -1.314567 39 1 0 -2.679875 0.031749 -2.543818 40 1 0 -5.973354 -1.216756 0.917401 41 1 0 -5.075839 -0.292638 -3.168443 42 1 0 -3.625294 1.984717 2.334751 43 1 0 3.061753 -1.176701 3.230778 44 1 0 -3.056495 4.353966 -1.028604 45 1 0 5.093242 -0.849790 2.293112 46 1 0 3.098783 -0.222778 -1.441257 47 1 0 7.227967 -0.206490 1.273744 48 1 0 5.254331 0.419950 -2.480725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532011 4.239813 6.277807 0.000000 5 N 4.945824 3.359002 6.046696 2.975090 0.000000 6 N 2.557870 5.327359 8.662339 3.073589 4.833568 7 N 5.861033 4.480909 6.296030 2.843594 1.349866 8 N 7.011086 4.494417 5.887327 4.798608 2.184217 9 N 9.332587 12.795127 15.667413 9.445975 11.151705 10 C 3.792997 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549697 2.879238 6.364106 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410544 2.824993 14 C 3.953190 4.167450 6.369392 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982116 4.282709 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237578 9.914636 4.311614 5.638743 19 C 6.511297 2.334948 2.339200 4.848958 4.315496 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787857 3.381569 5.783215 4.211279 1.340071 22 C 1.711849 5.982553 10.096133 5.037030 5.778074 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607273 11.057439 5.101442 6.625318 25 C 6.977959 4.984499 6.169847 4.057933 2.082963 26 C 4.699758 8.691285 12.360060 6.455469 7.725952 27 C 4.959936 8.027151 10.980388 4.830906 6.755567 28 C 6.070184 9.959410 13.450744 7.374954 8.764903 29 C 6.275319 9.383550 12.189738 5.998226 7.919762 30 C 6.752023 10.275509 13.378080 7.182900 8.855972 31 C 8.175698 11.662264 14.629004 8.408539 10.105381 32 H 2.792025 2.403777 6.047035 3.294182 4.037722 33 H 3.250925 3.868823 7.398659 2.520908 2.072708 34 H 3.180736 2.292145 6.432465 3.337899 2.055079 35 H 4.378749 4.994742 6.932776 2.495477 5.172112 36 H 4.823060 3.999354 5.441049 3.070640 5.113312 37 H 3.908738 4.695663 7.048287 3.821493 5.900650 38 H 5.136580 4.527645 6.317995 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903608 40 H 6.927741 2.574646 2.601779 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.646004 2.965583 5.842207 4.860510 2.124513 43 H 2.444682 6.784655 11.051936 6.066718 6.573449 44 H 7.932858 5.979215 6.582485 4.657577 3.120406 45 H 4.431690 8.663916 12.603858 6.943635 7.931492 46 H 4.881839 7.407798 10.055032 3.920875 6.127522 47 H 6.771005 10.814735 14.443661 8.405950 9.653429 48 H 7.094600 9.859494 12.301041 6.166432 8.256693 6 7 8 9 10 6 N 0.000000 7 N 5.183001 0.000000 8 N 7.004657 2.252489 0.000000 9 N 7.585280 10.849540 12.931951 0.000000 10 C 3.196130 2.957058 4.400720 10.313249 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552296 2.418760 3.593668 10.376156 1.543390 13 C 4.629816 3.287477 4.147083 11.734620 1.526369 14 C 2.979508 5.374465 6.881615 10.003659 2.537978 15 C 1.293751 4.920792 6.448201 8.841262 2.524754 16 C 5.497829 4.074242 4.237533 12.850921 2.558710 17 C 5.430627 3.615932 4.528896 12.091672 2.539367 18 C 1.375108 6.043205 7.790769 6.845653 4.381683 19 C 6.820590 4.963912 4.700951 14.136323 3.846561 20 C 6.765710 4.583529 4.966757 13.437993 3.828483 21 C 6.058538 2.197211 1.319333 12.410369 3.519471 22 C 2.308199 6.444264 7.888270 7.757176 4.737671 23 C 7.342039 5.152945 5.027513 14.378006 4.311168 24 C 2.445796 6.799589 8.708874 5.379374 5.489848 25 C 6.488030 1.320565 1.351530 11.993206 4.057532 26 C 3.731520 7.950545 9.767526 4.820271 6.767905 27 C 2.814649 6.664917 8.758801 4.822746 5.556608 28 C 4.861066 8.834302 10.739959 3.501492 7.865025 29 C 4.195753 7.693125 9.828252 3.503690 6.846299 30 C 5.051554 8.723331 10.772332 2.586546 7.903948 31 C 6.444538 9.869347 11.943001 1.159134 9.221512 32 H 3.318407 4.921458 5.907279 10.901196 2.133795 33 H 2.983587 2.711940 4.198174 9.398782 2.148316 34 H 3.948001 3.294560 3.911826 10.978547 2.193774 35 H 2.718302 5.308206 7.079380 9.188234 2.805301 36 H 4.009939 5.448551 6.768672 10.943999 2.747712 37 H 3.225481 6.382628 7.832363 10.058927 3.485065 38 H 3.771867 2.024620 4.126166 9.658193 1.926766 39 H 5.186274 3.568069 4.906330 11.371182 2.703085 40 H 7.562351 5.763743 5.177801 14.987347 4.705402 41 H 7.497676 5.195361 5.611248 13.830288 4.698548 42 H 6.360670 3.221403 2.146713 12.972842 3.912057 43 H 3.347149 7.273252 8.611669 7.729907 5.745990 44 H 7.220648 2.096426 2.142850 12.235942 4.891906 45 H 4.092253 8.317195 9.970103 5.620737 7.052059 46 H 2.429822 5.952198 8.106595 5.641595 4.783901 47 H 5.825497 9.764328 11.602616 3.480167 8.838631 48 H 4.822834 7.866939 10.067235 3.484238 7.180178 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867700 3.844897 2.480400 0.000000 16 C 3.169650 3.064033 1.389536 3.858310 4.479687 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376076 5.854064 4.257386 2.213509 19 C 4.438242 4.369293 2.442852 4.869312 5.811211 20 C 4.705960 4.807708 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367905 22 C 3.902427 4.461881 6.132112 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167895 6.493155 24 C 4.915216 5.508046 6.981461 5.285543 3.572003 25 C 5.581861 3.462035 4.001975 6.490047 6.151605 26 C 6.145260 6.625467 8.270999 6.570157 4.715963 27 C 5.181856 5.786549 6.988436 5.293003 4.101436 28 C 7.329150 7.760185 9.367132 7.627589 5.958359 29 C 6.539213 7.055018 8.251930 6.554675 5.483143 30 C 7.503372 7.952805 9.363887 7.625711 6.284007 31 C 8.874732 9.279143 10.659609 8.923506 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157845 2.616018 34 H 2.714708 1.085759 2.893527 4.194756 3.000036 35 H 2.150169 4.148586 3.528802 1.086877 2.711538 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747318 3.731811 39 H 3.705781 3.898969 2.123131 3.542350 4.879643 40 H 5.157657 5.039497 3.415598 5.665200 6.461241 41 H 5.579979 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750655 6.231084 5.504984 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007646 45 H 6.334620 6.780226 8.538497 6.894181 4.845171 46 H 4.521985 5.207513 6.144315 4.512505 3.688532 47 H 8.268992 8.651643 10.348437 8.608253 6.854202 48 H 6.997463 7.504613 8.500740 6.866492 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188880 6.810070 4.132189 4.811314 22 C 6.622009 7.215991 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873372 7.707099 1.466545 9.218335 9.076055 25 C 4.522071 4.152408 7.324298 5.119991 4.785253 26 C 9.082692 9.060444 2.503789 10.443885 10.427438 27 C 8.062438 7.476686 2.472041 9.353527 8.844230 28 C 10.269841 10.044237 3.769026 11.621621 11.421971 29 C 9.376118 8.636386 3.748345 10.648619 9.991169 30 C 10.406900 9.859902 4.259134 11.720177 11.229659 31 C 11.747961 11.072212 5.686526 13.045305 12.430074 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116627 4.454892 3.600489 5.440115 5.705876 34 H 2.947704 4.203570 4.620000 4.235614 5.206030 35 H 4.577522 3.790580 4.033220 5.596528 4.954527 36 H 3.410563 2.925401 5.315526 4.185845 3.783054 37 H 4.577640 4.560711 4.306410 5.530253 5.511776 38 H 3.955554 2.861755 4.878234 5.004389 4.169970 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337455 4.694722 7.037920 4.003432 5.209357 43 H 7.533536 8.247662 2.209210 8.877613 9.507127 44 H 5.391180 4.668303 8.064579 5.860716 5.183906 45 H 9.207925 9.454707 2.733980 10.574562 10.798423 46 H 7.297918 6.518255 2.654315 8.542083 7.872325 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711847 8.716076 4.613208 10.926801 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763975 8.793901 0.000000 24 C 7.855562 2.533940 9.729632 0.000000 25 C 2.084465 7.646397 5.213779 8.082010 0.000000 26 C 8.894187 3.025433 11.029768 1.398347 9.194423 27 C 8.061304 3.762842 9.671647 1.398261 7.945334 28 C 9.963829 4.404581 12.121821 2.416876 10.058862 29 C 9.225559 4.943087 10.895414 2.416971 8.927048 30 C 10.118797 5.206623 12.066167 2.792830 9.941431 31 C 11.367641 6.610790 13.329287 4.220241 11.045775 32 H 4.770653 4.224789 4.817995 5.677295 5.910542 33 H 3.242814 3.771057 6.090846 4.616632 3.878311 34 H 2.644687 4.384653 5.191431 5.897535 4.125513 35 H 6.310060 4.835075 5.723788 4.810861 6.487526 36 H 5.977612 5.788435 4.313070 6.336926 6.423138 37 H 6.866266 4.695710 5.916853 5.335829 7.509461 38 H 3.744257 5.583459 5.056316 5.568231 3.225020 39 H 4.677010 7.180480 3.364923 7.309979 4.235178 40 H 4.579953 8.490241 2.155678 9.945886 5.813356 41 H 5.646066 9.351301 2.135780 9.736808 5.299499 42 H 1.077184 6.804309 4.890065 8.198328 3.140979 43 H 7.494795 1.076210 9.760310 2.939979 8.429553 44 H 3.124942 8.495847 5.741654 8.693348 1.076915 45 H 9.011467 2.729678 11.279779 2.155525 9.532002 46 H 7.459874 4.019054 8.763171 2.137852 7.239017 47 H 10.810597 5.065863 13.112112 3.397103 10.963999 48 H 9.577579 5.880651 11.040679 3.397268 9.060421 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683073 4.930813 6.780147 6.161273 6.991094 34 H 6.904072 6.389500 8.132984 7.699868 8.489132 35 H 6.154068 4.566855 7.078234 5.745401 6.907984 36 H 7.641028 6.261816 8.679113 7.487940 8.616833 37 H 6.509842 5.479148 7.585260 6.717509 7.680359 38 H 6.877194 5.237901 7.731420 6.311391 7.489388 39 H 8.691697 6.901281 9.567392 7.968596 9.250519 40 H 11.114509 10.187379 12.340975 11.509891 12.527415 41 H 11.112882 9.373154 12.032939 10.440330 11.731625 42 H 9.171242 8.561792 10.321328 9.782321 10.604329 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808542 8.415134 10.570423 9.286739 10.334982 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306404 3.327112 0.000000 34 H 9.856678 2.570084 1.773806 0.000000 35 H 8.143559 3.051623 4.220268 4.676699 0.000000 36 H 9.884987 2.508026 4.710710 4.521311 1.771463 37 H 8.978662 2.481898 4.887174 4.824643 1.768657 38 H 8.657698 4.021543 2.529933 3.476782 3.440754 39 H 10.394500 4.259545 4.486746 4.652163 3.443399 40 H 13.879116 4.514130 6.118354 4.702426 6.482709 41 H 12.867565 5.747763 6.554958 6.208623 5.499042 42 H 11.900089 4.686923 3.637227 2.543453 6.701526 43 H 6.622182 5.159573 4.588953 5.145642 5.893026 44 H 11.350331 6.844941 4.764527 5.173377 7.097588 45 H 4.571779 6.839147 5.867987 6.892922 6.635772 46 H 4.588670 5.532926 4.465405 5.913567 3.687789 47 H 2.665194 8.940580 7.656432 8.957678 8.102576 48 H 2.666931 8.006110 6.663994 8.250475 5.947638 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028815 4.587622 2.402014 0.000000 40 H 5.014959 6.205168 5.974231 4.938198 0.000000 41 H 4.424297 6.190693 4.727869 2.497203 4.284116 42 H 6.213500 6.991143 4.555045 5.339320 4.215649 43 H 6.831302 5.669614 6.558447 8.232411 9.326654 44 H 7.099121 8.263963 3.743660 4.595571 6.582396 45 H 7.974338 6.750571 7.385410 9.197519 11.157814 46 H 5.407396 4.835869 4.356409 5.888405 9.426289 47 H 9.672782 8.510439 8.749164 10.620541 13.244717 48 H 7.710274 7.102979 6.418284 7.943948 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129891 0.000000 43 H 10.389994 7.450773 0.000000 44 H 5.499781 4.153195 9.282432 0.000000 45 H 11.556349 9.167826 2.261203 10.224044 0.000000 46 H 8.355387 8.021501 4.768569 7.681426 4.279781 47 H 13.081441 11.122968 4.704108 11.483411 2.451530 48 H 10.377531 10.221793 6.322813 9.308864 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692229548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3293900160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000335 -0.000003343 -0.000002074 2 9 0.000000171 -0.000003811 -0.000001342 3 9 0.000000410 -0.000000417 -0.000001651 4 8 -0.000000071 0.000001466 0.000000549 5 7 -0.000000678 -0.000001922 0.000002780 6 7 0.000000330 0.000000279 -0.000001223 7 7 -0.000001052 -0.000000192 0.000003957 8 7 -0.000001294 -0.000002330 0.000004889 9 7 -0.000000193 0.000005661 0.000001877 10 6 0.000000042 -0.000000350 -0.000000212 11 6 0.000000541 -0.000000704 -0.000002131 12 6 -0.000000372 -0.000002009 0.000001236 13 6 0.000000168 -0.000000405 -0.000000657 14 6 0.000000918 0.000001045 -0.000003462 15 6 0.000000389 -0.000001159 -0.000001785 16 6 0.000000216 -0.000002105 -0.000001197 17 6 0.000000121 0.000001319 -0.000000440 18 6 0.000000252 -0.000000506 -0.000000984 19 6 0.000000252 -0.000002153 -0.000001533 20 6 0.000000271 0.000001333 -0.000000741 21 6 -0.000001128 -0.000003293 0.000003388 22 6 0.000000282 -0.000002653 -0.000001472 23 6 0.000000331 -0.000000385 -0.000001385 24 6 0.000000101 0.000000727 -0.000000386 25 6 -0.000001385 -0.000000830 0.000005040 26 6 0.000000099 0.000000111 -0.000000317 27 6 0.000000113 0.000002670 0.000000092 28 6 0.000000002 0.000001343 0.000000241 29 6 0.000000034 0.000003970 0.000000713 30 6 -0.000000028 0.000003296 0.000000790 31 6 -0.000000244 0.000004567 0.000001444 32 1 0.000000629 -0.000002016 -0.000002790 33 1 -0.000000532 -0.000001713 0.000001702 34 1 -0.000000298 -0.000003458 0.000000599 35 1 0.000000828 0.000002353 -0.000002805 36 1 0.000001012 0.000001353 -0.000003699 37 1 0.000001273 0.000000754 -0.000004818 38 1 -0.000000402 0.000001483 0.000001882 39 1 0.000000107 0.000002641 0.000000037 40 1 0.000000335 -0.000003504 -0.000001961 41 1 0.000000282 0.000002661 -0.000000575 42 1 -0.000000935 -0.000004685 0.000002798 43 1 0.000000184 -0.000003516 -0.000001324 44 1 -0.000001568 0.000000341 0.000006192 45 1 0.000000118 -0.000001413 -0.000000722 46 1 0.000000135 0.000003205 0.000000041 47 1 -0.000000065 0.000000821 0.000000332 48 1 -0.000000039 0.000005473 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001974 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 0.000000024 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= -2.27D-12 DEPred=-1.78D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.01201484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13503 0.00000 0.00000 0.00000 0.00000 3.13503 D5 -2.87138 0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 -0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 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-0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.488673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591628 2.605002 2 9 0 -3.552940 -0.920444 1.743600 3 9 0 -6.929930 -0.948417 -1.487217 4 8 0 -0.781897 0.294395 -1.226501 5 7 0 -2.161040 1.985835 0.795416 6 7 0 1.557121 -1.052901 0.243443 7 7 0 -1.950182 2.721877 -0.316303 8 7 0 -3.767393 3.465823 0.787324 9 7 0 8.635602 0.817436 -1.739839 10 6 0 -1.499673 -0.194229 -0.122513 11 6 0 -0.867842 -1.558429 0.270552 12 6 0 -1.360711 0.809223 1.041886 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773114 -2.485100 -0.938205 15 6 0 0.485776 -1.379699 0.890912 16 6 0 -3.928623 -0.755491 0.453839 17 6 0 -3.409844 -0.237398 -1.795166 18 6 0 2.648439 -0.944558 1.073026 19 6 0 -5.262026 -0.945814 0.152890 20 6 0 -4.739064 -0.419194 -2.150572 21 6 0 -3.254271 2.433124 1.428321 22 6 0 2.387831 -1.199262 2.391997 23 6 0 -5.642920 -0.770314 -1.165490 24 6 0 3.942545 -0.573193 0.491535 25 6 0 -2.938413 3.596711 -0.272059 26 6 0 5.117092 -0.566040 1.250327 27 6 0 4.007919 -0.215448 -0.858605 28 6 0 6.324076 -0.208086 0.682061 29 6 0 5.210718 0.143314 -1.437221 30 6 0 6.377860 0.149771 -0.668837 31 6 0 7.623588 0.518347 -1.260292 32 1 0 -1.528126 -1.995596 1.020880 33 1 0 -0.314376 1.100772 1.115752 34 1 0 -1.681934 0.381184 1.986593 35 1 0 -0.089571 -2.061824 -1.669580 36 1 0 -1.750887 -2.614208 -1.399429 37 1 0 -0.400412 -3.461579 -0.634105 38 1 0 -1.004129 1.236105 -1.314574 39 1 0 -2.679878 0.031742 -2.543819 40 1 0 -5.973355 -1.216747 0.917407 41 1 0 -5.075843 -0.292642 -3.168440 42 1 0 -3.625279 1.984726 2.334753 43 1 0 3.061752 -1.176716 3.230776 44 1 0 -3.056488 4.353962 -1.028613 45 1 0 5.093241 -0.849799 2.293111 46 1 0 3.098779 -0.222770 -1.441254 47 1 0 7.227965 -0.206490 1.273746 48 1 0 5.254326 0.419966 -2.480719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532015 4.239813 6.277807 0.000000 5 N 4.945826 3.359002 6.046698 2.975089 0.000000 6 N 2.557870 5.327357 8.662339 3.073588 4.833561 7 N 5.861038 4.480908 6.296029 2.843593 1.349866 8 N 7.011087 4.494418 5.887333 4.798609 2.184217 9 N 9.332587 12.795121 15.667413 9.445971 11.151688 10 C 3.792998 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549700 2.879240 6.364107 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167453 6.369395 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982117 4.282707 16 C 5.203664 1.353452 3.579491 3.718561 3.279618 17 C 6.194919 3.606923 3.604356 2.740856 3.635023 18 C 2.534962 6.237575 9.914635 4.311615 5.638737 19 C 6.511295 2.334948 2.339200 4.848958 4.315498 20 C 7.345606 4.101551 2.349470 4.125808 4.594477 21 C 5.787857 3.381571 5.783221 4.211280 1.340071 22 C 1.711849 5.982551 10.096132 5.037034 5.778074 23 C 7.454657 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607269 11.057439 5.101442 6.625309 25 C 6.977963 4.984498 6.169847 4.057933 2.082963 26 C 4.699758 8.691281 12.360060 6.455469 7.725944 27 C 4.959936 8.027146 10.980388 4.830903 6.755553 28 C 6.070184 9.959405 13.450744 7.374953 8.764892 29 C 6.275319 9.383545 12.189738 5.998222 7.919746 30 C 6.752023 10.275504 13.378080 7.182897 8.855957 31 C 8.175697 11.662258 14.629004 8.408535 10.105365 32 H 2.792024 2.403778 6.047033 3.294182 4.037723 33 H 3.250931 3.868824 7.398660 2.520906 2.072708 34 H 3.180736 2.292148 6.432468 3.337899 2.055079 35 H 4.378748 4.994745 6.932780 2.495476 5.172111 36 H 4.823059 3.999358 5.441053 3.070638 5.113313 37 H 3.908734 4.695666 7.048290 3.821493 5.900650 38 H 5.136585 4.527645 6.317994 0.971577 2.520436 39 H 6.388163 4.477819 4.487767 2.325220 3.903610 40 H 6.927739 2.574646 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646003 2.965587 5.842216 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066722 6.573451 44 H 7.932862 5.979213 6.582484 4.657576 3.120406 45 H 4.431690 8.663913 12.603858 6.943636 7.931488 46 H 4.881838 7.407794 10.055032 3.920870 6.127506 47 H 6.771005 10.814730 14.443661 8.405950 9.653419 48 H 7.094600 9.859489 12.301041 6.166427 8.256674 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004650 2.252489 0.000000 9 N 7.585280 10.849524 12.931930 0.000000 10 C 3.196127 2.957057 4.400721 10.313244 0.000000 11 C 2.477244 4.453861 5.823879 10.000092 1.553948 12 C 3.552289 2.418760 3.593668 10.376142 1.543390 13 C 4.629815 3.287476 4.147086 11.734617 1.526369 14 C 2.979510 5.374464 6.881617 10.003664 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497827 4.074241 4.237535 12.850918 2.558710 17 C 5.430627 3.615931 4.528901 12.091671 2.539367 18 C 1.375108 6.043202 7.790763 6.845652 4.381682 19 C 6.820589 4.963911 4.700955 14.136320 3.846561 20 C 6.765710 4.583528 4.966763 13.437993 3.828483 21 C 6.058531 2.197211 1.319333 12.410349 3.519472 22 C 2.308199 6.444267 7.888269 7.757175 4.737673 23 C 7.342039 5.152944 5.027519 14.378005 4.311168 24 C 2.445796 6.799583 8.708863 5.379374 5.489846 25 C 6.488024 1.320565 1.351530 11.993188 4.057532 26 C 3.731520 7.950540 9.767516 4.820271 6.767903 27 C 2.814649 6.664904 8.758786 4.822745 5.556604 28 C 4.861066 8.834294 10.739946 3.501492 7.865022 29 C 4.195753 7.693110 9.828233 3.503690 6.846294 30 C 5.051554 8.723319 10.772315 2.586546 7.903944 31 C 6.444538 9.869333 11.942981 1.159134 9.221507 32 H 3.318408 4.921457 5.907281 10.901197 2.133795 33 H 2.983577 2.711941 4.198173 9.398765 2.148315 34 H 3.947993 3.294560 3.911826 10.978532 2.193775 35 H 2.718304 5.308204 7.079381 9.188238 2.805301 36 H 4.009940 5.448549 6.768676 10.944003 2.747712 37 H 3.225485 6.382626 7.832365 10.058935 3.485065 38 H 3.771865 2.024618 4.126166 9.658186 1.926766 39 H 5.186274 3.568068 4.906335 11.371183 2.703085 40 H 7.562350 5.763742 5.177804 14.987344 4.705402 41 H 7.497676 5.195360 5.611254 13.830289 4.698548 42 H 6.360662 3.221403 2.146714 12.972820 3.912059 43 H 3.347149 7.273258 8.611670 7.729907 5.745992 44 H 7.220643 2.096426 2.142850 12.235924 4.891905 45 H 4.092253 8.317194 9.970096 5.620737 7.052058 46 H 2.429822 5.952182 8.106578 5.641594 4.783895 47 H 5.825497 9.764321 11.602603 3.480167 8.838628 48 H 4.822834 7.866920 10.067213 3.484237 7.180173 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480401 0.000000 16 C 3.169651 3.064035 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376071 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869315 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792491 2.524273 3.430222 5.995458 5.367903 22 C 3.902427 4.461880 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508038 6.981459 5.285545 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151604 26 C 6.145260 6.625460 8.270998 6.570159 4.715963 27 C 5.181856 5.786536 6.988433 5.293007 4.101436 28 C 7.329150 7.760176 9.367131 7.627591 5.958359 29 C 6.539214 7.055005 8.251927 6.554680 5.483143 30 C 7.503372 7.952793 9.363884 7.625715 6.284007 31 C 8.874732 9.279130 10.659606 8.923510 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222812 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747317 3.731812 39 H 3.705780 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665203 6.461241 41 H 5.579978 5.722164 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750660 6.231087 5.504981 43 H 4.934606 5.319151 7.125326 5.813645 3.485945 44 H 6.436954 4.441599 4.785243 7.210738 7.007645 45 H 6.334620 6.780221 8.538496 6.894181 4.845171 46 H 4.521985 5.207499 6.144312 4.512511 3.688532 47 H 8.268991 8.651634 10.348436 8.608255 6.854202 48 H 6.997463 7.504598 8.500737 6.866498 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401710 4.188884 6.810062 4.132194 4.811319 22 C 6.622008 7.215993 1.368383 7.974845 8.487407 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707099 1.466545 9.218333 9.076055 25 C 4.522070 4.152408 7.324294 5.119990 4.785253 26 C 9.082689 9.060445 2.503789 10.443883 10.427439 27 C 8.062435 7.476686 2.472041 9.353526 8.844230 28 C 10.269838 10.044237 3.769025 11.621619 11.421971 29 C 9.376115 8.636386 3.748345 10.648617 9.991169 30 C 10.406897 9.859901 4.259134 11.720174 11.229659 31 C 11.747957 11.072211 5.686526 13.045302 12.430074 32 H 2.760757 3.816050 4.307098 3.974602 4.780509 33 H 4.116628 4.454892 3.600482 5.440116 5.705877 34 H 2.947707 4.203571 4.619992 4.235617 5.206033 35 H 4.577525 3.790582 4.033221 5.596532 4.954530 36 H 3.410567 2.925402 5.315527 4.185850 3.783056 37 H 4.577643 4.560712 4.306412 5.530256 5.511777 38 H 3.955554 2.861755 4.878235 5.004389 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337461 4.694728 7.037911 4.003440 5.209365 43 H 7.533535 8.247664 2.209210 8.877611 9.507127 44 H 5.391178 4.668303 8.064576 5.860714 5.183905 45 H 9.207923 9.454707 2.733980 10.574560 10.798424 46 H 7.297915 6.518255 2.654315 8.542082 7.872325 47 H 11.200139 11.071682 4.642962 12.561958 12.449135 48 H 9.711843 8.716075 4.613208 10.926799 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779102 0.000000 23 C 4.763981 8.793900 0.000000 24 C 7.855550 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213779 8.082002 0.000000 26 C 8.894177 3.025432 11.029767 1.398347 9.194417 27 C 8.061288 3.762842 9.671647 1.398261 7.945321 28 C 9.963816 4.404580 12.121821 2.416876 10.058853 29 C 9.225541 4.943087 10.895413 2.416971 8.927032 30 C 10.118780 5.206622 12.066167 2.792830 9.941416 31 C 11.367622 6.610790 13.329286 4.220241 11.045759 32 H 4.770655 4.224788 4.817993 5.677295 5.910542 33 H 3.242814 3.771059 6.090846 4.616621 3.878311 34 H 2.644687 4.384650 5.191434 5.897525 4.125514 35 H 6.310061 4.835074 5.723792 4.810863 6.487525 36 H 5.977616 5.788434 4.313073 6.336928 6.423138 37 H 6.866268 4.695708 5.916855 5.335833 7.509460 38 H 3.744257 5.583464 5.056315 5.568229 3.225020 39 H 4.677014 7.180482 3.364922 7.309980 4.235179 40 H 4.579957 8.490239 2.155678 9.945884 5.813354 41 H 5.646072 9.351302 2.135780 9.736809 5.299500 42 H 1.077184 6.804304 4.890074 8.198315 3.140979 43 H 7.494794 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495851 5.741653 8.693341 1.076915 45 H 9.011459 2.729678 11.279778 2.155525 9.531999 46 H 7.459858 4.019054 8.763171 2.137852 7.239001 47 H 10.810584 5.065863 13.112111 3.397103 10.963990 48 H 9.577559 5.880651 11.040679 3.397268 9.060401 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683064 4.930797 6.780136 6.161256 6.991079 34 H 6.904062 6.389488 8.132972 7.699854 8.489119 35 H 6.154069 4.566860 7.078236 5.745406 6.907988 36 H 7.641029 6.261819 8.679115 7.487944 8.616836 37 H 6.509845 5.479156 7.585265 6.717517 7.680366 38 H 6.877193 5.237895 7.731418 6.311384 7.489383 39 H 8.691699 6.901281 9.567393 7.968596 9.250519 40 H 11.114507 10.187377 12.340972 11.509889 12.527412 41 H 11.112883 9.373155 12.032940 10.440332 11.731626 42 H 9.171229 8.561776 10.321312 9.782302 10.604310 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808537 8.415121 10.570415 9.286723 10.334969 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306388 3.327114 0.000000 34 H 9.856664 2.570086 1.773806 0.000000 35 H 8.143563 3.051623 4.220264 4.676699 0.000000 36 H 9.884991 2.508027 4.710709 4.521313 1.771463 37 H 8.978669 2.481899 4.887172 4.824643 1.768657 38 H 8.657692 4.021543 2.529932 3.476781 3.440753 39 H 10.394500 4.259543 4.486746 4.652164 3.443400 40 H 13.879113 4.514130 6.118356 4.702428 6.482713 41 H 12.867567 5.747760 6.554958 6.208625 5.499045 42 H 11.900068 4.686926 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588956 5.145639 5.893025 44 H 11.350314 6.844940 4.764528 5.173377 7.097587 45 H 4.571779 6.839146 5.867983 6.892914 6.635772 46 H 4.588670 5.532926 4.465386 5.913554 3.687795 47 H 2.665194 8.940580 7.656423 8.957668 8.102578 48 H 2.666931 8.006110 6.663974 8.250460 5.947644 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014964 6.205172 5.974230 4.938198 0.000000 41 H 4.424297 6.190693 4.727869 2.497203 4.284116 42 H 6.213506 6.991146 4.555046 5.339325 4.215657 43 H 6.831301 5.669610 6.558452 8.232414 9.326652 44 H 7.099120 8.263962 3.743659 4.595571 6.582394 45 H 7.974338 6.750571 7.385411 9.197521 11.157811 46 H 5.407401 4.835878 4.356400 5.888405 9.426287 47 H 9.672784 8.510442 8.749163 10.620542 13.244714 48 H 7.710280 7.102989 6.418274 7.943948 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129900 0.000000 43 H 10.389996 7.450769 0.000000 44 H 5.499780 4.153195 9.282438 0.000000 45 H 11.556350 9.167816 2.261202 10.224043 0.000000 46 H 8.355388 8.021485 4.768569 7.681410 4.279781 47 H 13.081442 11.122952 4.704108 11.483404 2.451530 48 H 10.377532 10.221773 6.322812 9.308844 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693884898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295555534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3164 2873. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000374 -0.000003615 -0.000002085 2 9 0.000000236 -0.000003819 -0.000001266 3 9 0.000000430 -0.000000420 -0.000001644 4 8 -0.000000116 0.000001475 0.000000533 5 7 -0.000000595 -0.000001929 0.000002560 6 7 0.000000355 0.000000157 -0.000001177 7 7 -0.000001209 -0.000000109 0.000003938 8 7 -0.000001519 -0.000002461 0.000004635 9 7 -0.000000231 0.000005637 0.000001913 10 6 0.000000106 -0.000000345 -0.000000284 11 6 0.000000555 -0.000000675 -0.000002074 12 6 -0.000000375 -0.000002052 0.000001193 13 6 0.000000226 -0.000000373 -0.000000695 14 6 0.000000932 0.000001057 -0.000003446 15 6 0.000000367 -0.000000986 -0.000001817 16 6 0.000000255 -0.000002053 -0.000001218 17 6 0.000000064 0.000001321 -0.000000470 18 6 0.000000333 -0.000000621 -0.000001028 19 6 0.000000164 -0.000002183 -0.000001560 20 6 0.000000310 0.000001336 -0.000000689 21 6 -0.000001148 -0.000003165 0.000003577 22 6 0.000000243 -0.000002376 -0.000001481 23 6 0.000000346 -0.000000374 -0.000001461 24 6 0.000000081 0.000000707 -0.000000370 25 6 -0.000001052 -0.000000821 0.000005225 26 6 0.000000008 0.000000107 -0.000000359 27 6 0.000000064 0.000002655 0.000000194 28 6 -0.000000045 0.000001302 0.000000401 29 6 -0.000000112 0.000003953 0.000000633 30 6 -0.000000091 0.000003267 0.000000856 31 6 0.000000052 0.000004652 0.000001262 32 1 0.000000620 -0.000002044 -0.000002789 33 1 -0.000000532 -0.000001720 0.000001725 34 1 -0.000000371 -0.000003471 0.000000659 35 1 0.000000822 0.000002356 -0.000002793 36 1 0.000000999 0.000001361 -0.000003697 37 1 0.000001267 0.000000756 -0.000004815 38 1 -0.000000393 0.000001503 0.000001853 39 1 0.000000097 0.000002649 0.000000069 40 1 0.000000336 -0.000003518 -0.000001942 41 1 0.000000286 0.000002664 -0.000000546 42 1 -0.000000980 -0.000004733 0.000002872 43 1 0.000000166 -0.000003482 -0.000001317 44 1 -0.000001580 0.000000329 0.000006216 45 1 0.000000132 -0.000001393 -0.000000725 46 1 0.000000151 0.000003191 0.000000032 47 1 -0.000000019 0.000000835 0.000000338 48 1 -0.000000010 0.000005467 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000055 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= -8.64D-12 DEPred=-1.49D-12 R= 5.80D+00 Trust test= 5.80D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.08074052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.839307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735234 -1.591585 2.605011 2 9 0 -3.552952 -0.920484 1.743586 3 9 0 -6.929912 -0.948439 -1.487262 4 8 0 -0.781893 0.294430 -1.226470 5 7 0 -2.161075 1.985836 0.795447 6 7 0 1.557129 -1.052889 0.243445 7 7 0 -1.950198 2.721899 -0.316255 8 7 0 -3.767447 3.465804 0.787338 9 7 0 8.635625 0.817352 -1.739876 10 6 0 -1.499676 -0.194213 -0.122496 11 6 0 -0.867835 -1.558411 0.270561 12 6 0 -1.360740 0.809228 1.041917 13 6 0 -2.968092 -0.399478 -0.485018 14 6 0 -0.773103 -2.485074 -0.938202 15 6 0 0.485784 -1.379675 0.890919 16 6 0 -3.928625 -0.755514 0.453824 17 6 0 -3.409832 -0.237373 -1.795167 18 6 0 2.648448 -0.944538 1.073026 19 6 0 -5.262024 -0.945846 0.152860 20 6 0 -4.739047 -0.419177 -2.150587 21 6 0 -3.254329 2.433101 1.428330 22 6 0 2.387840 -1.199221 2.392000 23 6 0 -5.642908 -0.770326 -1.165520 24 6 0 3.942556 -0.573190 0.491528 25 6 0 -2.938440 3.596721 -0.272021 26 6 0 5.117098 -0.566001 1.250327 27 6 0 4.007937 -0.215503 -0.858627 28 6 0 6.324085 -0.208069 0.682052 29 6 0 5.210739 0.143238 -1.437251 30 6 0 6.377876 0.149730 -0.668861 31 6 0 7.623607 0.518282 -1.260325 32 1 0 -1.528114 -1.995587 1.020887 33 1 0 -0.314410 1.100785 1.115804 34 1 0 -1.681977 0.381175 1.986613 35 1 0 -0.089567 -2.061787 -1.669577 36 1 0 -1.750876 -2.614188 -1.399423 37 1 0 -0.400391 -3.461551 -0.634109 38 1 0 -1.004127 1.236141 -1.314532 39 1 0 -2.679863 0.031789 -2.543808 40 1 0 -5.973356 -1.216802 0.917366 41 1 0 -5.075819 -0.292610 -3.168456 42 1 0 -3.625354 1.984684 2.334746 43 1 0 3.061760 -1.176668 3.230779 44 1 0 -3.056505 4.353983 -1.028566 45 1 0 5.093242 -0.849712 2.293124 46 1 0 3.098801 -0.222850 -1.441281 47 1 0 7.227970 -0.206445 1.273744 48 1 0 5.254353 0.419846 -2.480761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425039 0.000000 3 F 8.712910 4.673652 0.000000 4 O 4.531995 4.239814 6.277808 0.000000 5 N 4.945814 3.359016 6.046696 2.975088 0.000000 6 N 2.557870 5.327371 8.662339 3.073588 4.833590 7 N 5.861014 4.480928 6.296045 2.843595 1.349866 8 N 7.011082 4.494435 5.887319 4.798601 2.184217 9 N 9.332588 12.795155 15.667411 9.445987 11.151769 10 C 3.792990 2.868044 5.649682 1.404544 2.456152 11 C 2.832064 3.128355 6.341198 2.383591 3.809155 12 C 3.549687 2.879243 6.364103 2.397011 1.444192 13 C 4.968302 2.362242 4.123332 2.410545 2.824993 14 C 3.953196 4.167432 6.369381 2.794426 4.992098 15 C 1.745063 4.153226 7.799631 2.982108 4.282714 16 C 5.203672 1.353452 3.579491 3.718561 3.279625 17 C 6.194919 3.606923 3.604356 2.740856 3.635014 18 C 2.534962 6.237594 9.914639 4.311608 5.638763 19 C 6.511307 2.334948 2.339200 4.848959 4.315502 20 C 7.345611 4.101551 2.349470 4.125808 4.594469 21 C 5.787857 3.381582 5.783200 4.211273 1.340071 22 C 1.711849 5.982569 10.096141 5.037015 5.778079 23 C 7.454667 3.585159 1.338515 4.976634 4.854377 24 C 3.973770 7.607293 11.057440 5.101441 6.625353 25 C 6.977945 4.984520 6.169857 4.057930 2.082963 26 C 4.699758 8.691302 12.360061 6.455459 7.725969 27 C 4.959937 8.027176 10.980388 4.830923 6.755632 28 C 6.070184 9.959430 13.450743 7.374949 8.764931 29 C 6.275320 9.383577 12.189736 5.998244 7.919833 30 C 6.752024 10.275534 13.378078 7.182908 8.856025 31 C 8.175699 11.662290 14.629002 8.408549 10.105441 32 H 2.792026 2.403769 6.047045 3.294183 4.037721 33 H 3.250900 3.868824 7.398658 2.520912 2.072708 34 H 3.180740 2.292144 6.432457 3.337900 2.055079 35 H 4.378755 4.994727 6.932756 2.495479 5.172112 36 H 4.823064 3.999327 5.441034 3.070651 5.113310 37 H 3.908748 4.695647 7.048280 3.821496 5.900650 38 H 5.136558 4.527651 6.318002 0.971577 2.520433 39 H 6.388159 4.477819 4.487767 2.325220 3.903597 40 H 6.927755 2.574645 2.601779 5.816454 4.980486 41 H 8.293889 5.180879 2.587313 4.749076 5.422137 42 H 5.646015 2.965589 5.842179 4.860504 2.124513 43 H 2.444681 6.784673 11.051946 6.066702 6.573454 44 H 7.932840 5.979238 6.582504 4.657574 3.120406 45 H 4.431690 8.663929 12.603860 6.943616 7.931487 46 H 4.881840 7.407826 10.055033 3.920907 6.127606 47 H 6.771005 10.814753 14.443661 8.405941 9.653447 48 H 7.094601 9.859524 12.301039 6.166461 8.256781 6 7 8 9 10 6 N 0.000000 7 N 5.183013 0.000000 8 N 7.004678 2.252489 0.000000 9 N 7.585280 10.849592 12.932026 0.000000 10 C 3.196137 2.957062 4.400717 10.313269 0.000000 11 C 2.477243 4.453865 5.823877 10.000092 1.553948 12 C 3.552322 2.418760 3.593668 10.376211 1.543390 13 C 4.629820 3.287488 4.147079 11.734632 1.526369 14 C 2.979500 5.374470 6.881609 10.003642 2.537977 15 C 1.293751 4.920791 6.448207 8.841262 2.524754 16 C 5.497835 4.074260 4.237539 12.850938 2.558710 17 C 5.430626 3.615937 4.528878 12.091672 2.539367 18 C 1.375108 6.043211 7.790792 6.845653 4.381688 19 C 6.820594 4.963931 4.700956 14.136334 3.846561 20 C 6.765708 4.583537 4.966738 13.437988 3.828483 21 C 6.058564 2.197211 1.319333 12.410446 3.519467 22 C 2.308199 6.444253 7.888280 7.757177 4.737669 23 C 7.342040 5.152959 5.027505 14.378008 4.311169 24 C 2.445796 6.799609 8.708911 5.379374 5.489858 25 C 6.488044 1.320565 1.351530 11.993267 4.057533 26 C 3.731521 7.950543 9.767546 4.820270 6.767907 27 C 2.814647 6.664974 8.758871 4.822746 5.556631 28 C 4.861066 8.834313 10.739993 3.501492 7.865032 29 C 4.195751 7.693189 9.828330 3.503691 6.846322 30 C 5.051554 8.723371 10.772393 2.586546 7.903964 31 C 6.444538 9.869395 11.943071 1.159134 9.221530 32 H 3.318406 4.921461 5.907280 10.901194 2.133796 33 H 2.983618 2.711938 4.198175 9.398849 2.148317 34 H 3.948035 3.294560 3.911826 10.978610 2.193774 35 H 2.718297 5.308209 7.079372 9.188218 2.805299 36 H 4.009934 5.448560 6.768662 10.943984 2.747712 37 H 3.225467 6.382632 7.832358 10.058892 3.485065 38 H 3.771867 2.024620 4.126160 9.658215 1.926767 39 H 5.186271 3.568066 4.906306 11.371178 2.703085 40 H 7.562356 5.763764 5.177813 14.987362 4.705402 41 H 7.497672 5.195365 5.611223 13.830276 4.698548 42 H 6.360701 3.221403 2.146714 12.972927 3.912051 43 H 3.347148 7.273239 8.611680 7.729909 5.745988 44 H 7.220657 2.096426 2.142850 12.235997 4.891908 45 H 4.092256 8.317169 9.970099 5.620736 7.052054 46 H 2.429819 5.952279 8.106682 5.641595 4.783932 47 H 5.825498 9.764326 11.602638 3.480166 8.838634 48 H 4.822832 7.867026 10.067334 3.484239 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514977 2.525090 0.000000 14 C 1.526036 3.888266 3.061546 0.000000 15 C 1.499691 2.867707 3.844899 2.480400 0.000000 16 C 3.169648 3.064034 1.389536 3.858295 4.479691 17 C 3.531872 3.652833 1.392085 3.569158 4.867826 18 C 3.658556 4.376100 5.854068 4.257382 2.213509 19 C 4.438241 4.369293 2.442853 4.869297 5.811216 20 C 4.705964 4.807704 2.431211 4.633198 6.121451 21 C 4.792489 2.524274 3.430209 5.995448 5.367915 22 C 3.902427 4.461888 6.132115 4.768146 2.429738 23 C 5.048240 5.069983 2.784825 5.167885 6.493158 24 C 4.915216 5.508081 6.981467 5.285533 3.572003 25 C 5.581862 3.462035 4.001980 6.490047 6.151605 26 C 6.145261 6.625487 8.271001 6.570157 4.715964 27 C 5.181855 5.786608 6.988449 5.292979 4.101435 28 C 7.329151 7.760214 9.367136 7.627584 5.958359 29 C 6.539212 7.055080 8.251944 6.554650 5.483142 30 C 7.503371 7.952853 9.363896 7.625696 6.284007 31 C 8.874731 9.279195 10.659619 8.923489 7.692764 32 H 1.090909 2.809883 2.624663 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157851 2.616021 34 H 2.714711 1.085759 2.893522 4.194756 3.000054 35 H 2.150169 4.148591 3.528790 1.086877 2.711539 36 H 2.164087 4.222810 2.687507 1.088777 3.431083 37 H 2.158443 4.687311 3.998952 1.088529 2.728594 38 H 3.215682 2.421214 2.687099 3.747323 3.731801 39 H 3.705786 3.898964 2.123130 3.542358 4.879641 40 H 5.157654 5.039497 3.415598 5.665181 6.461247 41 H 5.579984 5.722158 3.413908 5.319238 6.970771 42 H 4.941487 2.860347 3.750639 6.231073 5.504998 43 H 4.934606 5.319155 7.125328 5.813648 3.485945 44 H 6.436956 4.441599 4.785253 7.210741 7.007643 45 H 6.334623 6.780227 8.538494 6.894191 4.845174 46 H 4.521982 5.207587 6.144333 4.512470 3.688531 47 H 8.268993 8.651663 10.348439 8.608253 6.854203 48 H 6.997460 7.504687 8.500758 6.866459 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608860 6.740131 0.000000 19 C 1.380129 2.779812 7.963810 0.000000 20 C 2.748248 1.387872 8.077299 2.420073 0.000000 21 C 3.401706 4.188860 6.810099 4.132185 4.811292 22 C 6.622019 7.215990 1.368383 7.974858 8.487407 23 C 2.358232 2.380572 8.589995 1.383476 1.382255 24 C 7.873383 7.707098 1.466545 9.218343 9.076052 25 C 4.522086 4.152404 7.324308 5.120008 4.785251 26 C 9.082700 9.060439 2.503789 10.443892 10.427433 27 C 8.062454 7.476689 2.472041 9.353538 8.844228 28 C 10.269851 10.044232 3.769026 11.621629 11.421965 29 C 9.376135 8.636389 3.748345 10.648630 9.991166 30 C 10.406914 9.859901 4.259135 11.720187 11.229655 31 C 11.747976 11.072211 5.686527 13.045315 12.430069 32 H 2.760760 3.816063 4.307098 3.974608 4.780524 33 H 4.116627 4.454891 3.600514 5.440115 5.705875 34 H 2.947699 4.203563 4.620036 4.235607 5.206022 35 H 4.577505 3.790570 4.033217 5.596509 4.954513 36 H 3.410540 2.925406 5.315523 4.185822 3.783052 37 H 4.577628 4.560715 4.306400 5.530241 5.511777 38 H 3.955561 2.861759 4.878226 5.004397 4.169975 39 H 3.341415 1.079707 6.513493 3.859449 2.144349 40 H 2.146760 3.858597 8.627505 1.078833 3.401773 41 H 3.827695 2.159742 8.836259 3.390063 1.079579 42 H 3.337443 4.694696 7.037959 4.003414 5.209326 43 H 7.533548 8.247661 2.209210 8.877626 9.507128 44 H 5.391199 4.668304 8.064583 5.860739 5.183911 45 H 9.207930 9.454699 2.733980 10.574568 10.798418 46 H 7.297937 6.518263 2.654316 8.542096 7.872326 47 H 11.200150 11.071675 4.642962 12.561968 12.449128 48 H 9.711866 8.716081 4.613208 10.926813 10.033993 21 22 23 24 25 21 C 0.000000 22 C 6.779121 0.000000 23 C 4.763960 8.793907 0.000000 24 C 7.855605 2.533940 9.729635 0.000000 25 C 2.084465 7.646393 5.213788 8.082034 0.000000 26 C 8.894216 3.025432 11.029768 1.398348 9.194427 27 C 8.061376 3.762844 9.671651 1.398261 7.945395 28 C 9.963870 4.404580 12.121822 2.416876 10.058879 29 C 9.225639 4.943089 10.895416 2.416971 8.927117 30 C 10.118862 5.206624 12.066169 2.792830 9.941477 31 C 11.367713 6.610791 13.329288 4.220242 11.045830 32 H 4.770650 4.224789 4.818005 5.677294 5.910544 33 H 3.242817 3.771055 6.090845 4.616673 3.878310 34 H 2.644687 4.384678 5.191423 5.897581 4.125513 35 H 6.310053 4.835077 5.723770 4.810853 6.487523 36 H 5.977599 5.788436 4.313055 6.336919 6.423140 37 H 6.866261 4.695711 5.916847 5.335810 7.509461 38 H 3.744251 5.583440 5.056323 5.568232 3.225017 39 H 4.676986 7.180473 3.364922 7.309973 4.235165 40 H 4.579955 8.490256 2.155679 9.945897 5.813378 41 H 5.646040 9.351300 2.135780 9.736801 5.299492 42 H 1.077185 6.804339 4.890038 8.198380 3.140979 43 H 7.494814 1.076210 9.760318 2.939980 8.429547 44 H 3.124942 8.495836 5.741671 8.693364 1.076914 45 H 9.011474 2.729676 11.279779 2.155525 9.531980 46 H 7.459960 4.019056 8.763176 2.137852 7.239100 47 H 10.810628 5.065863 13.112111 3.397103 10.964002 48 H 9.577675 5.880653 11.040682 3.397269 9.060514 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111394 8.060214 7.485263 8.364348 33 H 5.683093 4.930890 6.780181 6.161352 6.991153 34 H 6.904106 6.389565 8.133026 7.699935 8.489190 35 H 6.154070 4.566831 7.078231 5.745377 6.907971 36 H 7.641028 6.261796 8.679109 7.487918 8.616820 37 H 6.509838 5.479105 7.585248 6.717464 7.680330 38 H 6.877180 5.237930 7.731415 6.311423 7.489403 39 H 8.691686 6.901280 9.567381 7.968594 9.250512 40 H 11.114521 10.187392 12.340987 11.509905 12.527428 41 H 11.112873 9.373147 12.032928 10.440321 11.731614 42 H 9.171283 8.561869 10.321381 9.782405 10.604402 43 H 2.918822 4.306081 4.251700 5.305730 5.288019 44 H 9.808536 8.415190 10.570430 9.286804 10.335022 45 H 1.080966 3.393175 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149012 31 32 33 34 35 31 C 0.000000 32 H 9.761018 0.000000 33 H 8.306468 3.327102 0.000000 34 H 9.856739 2.570077 1.773806 0.000000 35 H 8.143544 3.051623 4.220281 4.676704 0.000000 36 H 9.884972 2.508025 4.710714 4.521303 1.771463 37 H 8.978628 2.481899 4.887177 4.824644 1.768657 38 H 8.657717 4.021543 2.529934 3.476781 3.440756 39 H 10.394494 4.259558 4.486746 4.652157 3.443395 40 H 13.879130 4.514133 6.118354 4.702420 6.482688 41 H 12.867554 5.747777 6.554956 6.208613 5.499030 42 H 11.900169 4.686918 3.637231 2.543453 6.701517 43 H 6.622184 5.159573 4.588948 5.145665 5.893029 44 H 11.350380 6.844945 4.764525 5.173377 7.097586 45 H 4.571779 6.839150 5.867982 6.892940 6.635784 46 H 4.588670 5.532921 4.465502 5.913640 3.687750 47 H 2.665195 8.940580 7.656454 8.957714 8.102578 48 H 2.666931 8.006105 6.664089 8.250551 5.947604 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922993 4.784954 0.000000 39 H 3.028833 4.587632 2.402015 0.000000 40 H 5.014931 6.205152 5.974239 4.938198 0.000000 41 H 4.424302 6.190698 4.727873 2.497203 4.284116 42 H 6.213478 6.991135 4.555039 5.339293 4.215637 43 H 6.831303 5.669615 6.558425 8.232403 9.326672 44 H 7.099127 8.263965 3.743658 4.595561 6.582425 45 H 7.974348 6.750584 7.385382 9.197506 11.157824 46 H 5.407367 4.835810 4.356460 5.888410 9.426303 47 H 9.672783 8.510435 8.749151 10.620528 13.244728 48 H 7.710245 7.102921 6.418333 7.943950 11.844295 41 42 43 44 45 41 H 0.000000 42 H 6.129857 0.000000 43 H 10.389994 7.450807 0.000000 44 H 5.499780 4.153195 9.282419 0.000000 45 H 11.556341 9.167849 2.261197 10.224013 0.000000 46 H 8.355382 8.021587 4.768573 7.681506 4.279781 47 H 13.081429 11.123013 4.704107 11.483404 2.451529 48 H 10.377522 10.221890 6.322816 9.308956 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624334 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3680448721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3282119405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3172 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2219 2024. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000345 -0.000003153 -0.000002042 2 9 0.000000061 -0.000003752 -0.000001631 3 9 0.000000391 -0.000000409 -0.000001666 4 8 -0.000000046 0.000001529 0.000000541 5 7 -0.000001211 -0.000001905 0.000003297 6 7 0.000000329 0.000000283 -0.000001392 7 7 -0.000000619 -0.000000635 0.000003897 8 7 -0.000001140 -0.000002745 0.000005257 9 7 -0.000000273 0.000005650 0.000001840 10 6 -0.000000092 -0.000000442 -0.000000115 11 6 0.000000424 -0.000000737 -0.000002257 12 6 -0.000000490 -0.000001890 0.000001245 13 6 -0.000000002 -0.000000389 -0.000000414 14 6 0.000000932 0.000001026 -0.000003460 15 6 0.000000541 -0.000001340 -0.000001664 16 6 0.000000055 -0.000002164 -0.000001142 17 6 0.000000361 0.000001290 -0.000000282 18 6 -0.000000026 -0.000000437 -0.000001066 19 6 0.000000626 -0.000002085 -0.000001467 20 6 0.000000124 0.000001332 -0.000000854 21 6 -0.000000838 -0.000003281 0.000003248 22 6 0.000000283 -0.000002860 -0.000001242 23 6 0.000000242 -0.000000467 -0.000001112 24 6 0.000000276 0.000000811 -0.000000449 25 6 -0.000001821 -0.000000382 0.000004920 26 6 0.000000137 0.000000031 -0.000000257 27 6 0.000000120 0.000002758 0.000000016 28 6 0.000000044 0.000001372 0.000000222 29 6 0.000000046 0.000003952 0.000000742 30 6 -0.000000086 0.000003308 0.000000654 31 6 -0.000000176 0.000004578 0.000001589 32 1 0.000000621 -0.000001992 -0.000002821 33 1 -0.000000510 -0.000001674 0.000001666 34 1 -0.000000189 -0.000003450 0.000000466 35 1 0.000000837 0.000002349 -0.000002797 36 1 0.000001034 0.000001346 -0.000003681 37 1 0.000001286 0.000000777 -0.000004825 38 1 -0.000000425 0.000001494 0.000001856 39 1 0.000000172 0.000002670 -0.000000070 40 1 0.000000372 -0.000003469 -0.000002062 41 1 0.000000262 0.000002676 -0.000000707 42 1 -0.000000778 -0.000004538 0.000002455 43 1 0.000000188 -0.000003514 -0.000001327 44 1 -0.000001547 0.000000406 0.000006082 45 1 0.000000106 -0.000001428 -0.000000731 46 1 0.000000135 0.000003197 0.000000059 47 1 -0.000000047 0.000000826 0.000000339 48 1 -0.000000037 0.000005476 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000091 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= 1.82D-12 DEPred=-1.84D-11 R=-9.89D-02 Trust test=-9.89D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.15383286D-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= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 -0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.428384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735222 -1.591635 2.604998 2 9 0 -3.552936 -0.920430 1.743605 3 9 0 -6.929935 -0.948413 -1.487202 4 8 0 -0.781900 0.294387 -1.226512 5 7 0 -2.161031 1.985835 0.795409 6 7 0 1.557119 -1.052905 0.243441 7 7 0 -1.950184 2.721870 -0.316317 8 7 0 -3.767380 3.465828 0.787328 9 7 0 8.635599 0.817455 -1.739826 10 6 0 -1.499672 -0.194232 -0.122520 11 6 0 -0.867843 -1.558433 0.270546 12 6 0 -1.360701 0.809223 1.041876 13 6 0 -2.968096 -0.399483 -0.485019 14 6 0 -0.773115 -2.485106 -0.938210 15 6 0 0.485774 -1.379705 0.890908 16 6 0 -3.928623 -0.755483 0.453844 17 6 0 -3.409849 -0.237406 -1.795166 18 6 0 2.648436 -0.944562 1.073025 19 6 0 -5.262027 -0.945804 0.152900 20 6 0 -4.739070 -0.419200 -2.150567 21 6 0 -3.254253 2.433130 1.428323 22 6 0 2.387828 -1.199271 2.391995 23 6 0 -5.642925 -0.770311 -1.165480 24 6 0 3.942543 -0.573194 0.491537 25 6 0 -2.938412 3.596707 -0.272067 26 6 0 5.117090 -0.566049 1.250329 27 6 0 4.007917 -0.215437 -0.858600 28 6 0 6.324074 -0.208090 0.682066 29 6 0 5.210716 0.143331 -1.437213 30 6 0 6.377858 0.149780 -0.668828 31 6 0 7.623586 0.518362 -1.260281 32 1 0 -1.528129 -1.995599 1.020874 33 1 0 -0.314366 1.100771 1.115733 34 1 0 -1.681918 0.381186 1.986586 35 1 0 -0.089571 -2.061831 -1.669585 36 1 0 -1.750888 -2.614213 -1.399435 37 1 0 -0.400416 -3.461585 -0.634108 38 1 0 -1.004134 1.236096 -1.314587 39 1 0 -2.679884 0.031727 -2.543823 40 1 0 -5.973355 -1.216730 0.917420 41 1 0 -5.075852 -0.292654 -3.168435 42 1 0 -3.625251 1.984739 2.334762 43 1 0 3.061748 -1.176726 3.230775 44 1 0 -3.056495 4.353954 -1.028624 45 1 0 5.093238 -0.849818 2.293110 46 1 0 3.098777 -0.222752 -1.441249 47 1 0 7.227963 -0.206500 1.273751 48 1 0 5.254324 0.419993 -2.480708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425021 0.000000 3 F 8.712891 4.673651 0.000000 4 O 4.532020 4.239813 6.277806 0.000000 5 N 4.945825 3.358995 6.046699 2.975090 0.000000 6 N 2.557870 5.327354 8.662340 3.073591 4.833554 7 N 5.861042 4.480897 6.296020 2.843592 1.349866 8 N 7.011083 4.494408 5.887339 4.798612 2.184216 9 N 9.332587 12.795113 15.667418 9.445972 11.151670 10 C 3.792999 2.868044 5.649681 1.404544 2.456152 11 C 2.832064 3.128366 6.341196 2.383592 3.809154 12 C 3.549699 2.879239 6.364109 2.397009 1.444192 13 C 4.968299 2.362241 4.123332 2.410544 2.824994 14 C 3.953188 4.167463 6.369400 2.794418 4.992099 15 C 1.745062 4.153217 7.799627 2.982122 4.282705 16 C 5.203659 1.353451 3.579491 3.718560 3.279615 17 C 6.194916 3.606923 3.604356 2.740855 3.635027 18 C 2.534962 6.237570 9.914634 4.311620 5.638730 19 C 6.511289 2.334947 2.339200 4.848958 4.315495 20 C 7.345603 4.101551 2.349470 4.125807 4.594480 21 C 5.787850 3.381564 5.783231 4.211283 1.340070 22 C 1.711849 5.982545 10.096129 5.037040 5.778071 23 C 7.454652 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607263 11.057440 5.101445 6.625298 25 C 6.977964 4.984485 6.169840 4.057934 2.082963 26 C 4.699758 8.691274 12.360060 6.455475 7.725937 27 C 4.959936 8.027140 10.980392 4.830903 6.755535 28 C 6.070184 9.959398 13.450746 7.374958 8.764882 29 C 6.275319 9.383538 12.189743 5.998221 7.919727 30 C 6.752022 10.275497 13.378083 7.182900 8.855942 31 C 8.175697 11.662251 14.629009 8.408537 10.105348 32 H 2.792023 2.403783 6.047028 3.294182 4.037724 33 H 3.250938 3.868826 7.398661 2.520903 2.072708 34 H 3.180727 2.292150 6.432474 3.337898 2.055079 35 H 4.378747 4.994752 6.932788 2.495475 5.172111 36 H 4.823058 3.999372 5.441059 3.070634 5.113315 37 H 3.908733 4.695676 7.048293 3.821492 5.900650 38 H 5.136592 4.527641 6.317990 0.971577 2.520437 39 H 6.388162 4.477818 4.487767 2.325219 3.903616 40 H 6.927732 2.574646 2.601778 5.816453 4.980474 41 H 8.293881 5.180879 2.587314 4.749075 5.422154 42 H 5.645990 2.965586 5.842236 4.860515 2.124512 43 H 2.444682 6.784645 11.051930 6.066729 6.573448 44 H 7.932865 5.979200 6.582471 4.657577 3.120407 45 H 4.431690 8.663906 12.603856 6.943644 7.931485 46 H 4.881838 7.407788 10.055037 3.920867 6.127485 47 H 6.771005 10.814723 14.443662 8.405956 9.653411 48 H 7.094600 9.859482 12.301048 6.166424 8.256652 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004645 2.252489 0.000000 9 N 7.585280 10.849516 12.931909 0.000000 10 C 3.196126 2.957054 4.400723 10.313240 0.000000 11 C 2.477244 4.453859 5.823880 10.000093 1.553948 12 C 3.552280 2.418759 3.593668 10.376124 1.543390 13 C 4.629815 3.287468 4.147089 11.734616 1.526369 14 C 2.979512 5.374461 6.881621 10.003670 2.537979 15 C 1.293751 4.920793 6.448197 8.841262 2.524754 16 C 5.497826 4.074230 4.237532 12.850914 2.558710 17 C 5.430628 3.615927 4.528912 12.091675 2.539366 18 C 1.375108 6.043203 7.790755 6.845653 4.381681 19 C 6.820588 4.963899 4.700953 14.136319 3.846561 20 C 6.765712 4.583522 4.966774 13.437999 3.828483 21 C 6.058522 2.197211 1.319333 12.410325 3.519475 22 C 2.308199 6.444273 7.888263 7.757175 4.737673 23 C 7.342040 5.152935 5.027524 14.378008 4.311168 24 C 2.445797 6.799581 8.708852 5.379374 5.489844 25 C 6.488023 1.320565 1.351530 11.993177 4.057531 26 C 3.731520 7.950544 9.767507 4.820271 6.767902 27 C 2.814650 6.664894 8.758768 4.822745 5.556600 28 C 4.861066 8.834296 10.739934 3.501493 7.865021 29 C 4.195754 7.693099 9.828214 3.503690 6.846290 30 C 5.051555 8.723313 10.772298 2.586546 7.903941 31 C 6.444539 9.869326 11.942963 1.159134 9.221504 32 H 3.318408 4.921455 5.907281 10.901198 2.133795 33 H 2.983567 2.711942 4.198172 9.398743 2.148314 34 H 3.947978 3.294560 3.911826 10.978508 2.193775 35 H 2.718306 5.308202 7.079386 9.188244 2.805302 36 H 4.009942 5.448545 6.768682 10.944009 2.747713 37 H 3.225488 6.382624 7.832367 10.058944 3.485066 38 H 3.771869 2.024618 4.126170 9.658185 1.926765 39 H 5.186276 3.568069 4.906349 11.371189 2.703085 40 H 7.562349 5.763729 5.177798 14.987341 4.705402 41 H 7.497679 5.195356 5.611269 13.830299 4.698547 42 H 6.360650 3.221402 2.146713 12.972790 3.912063 43 H 3.347149 7.273264 8.611662 7.729906 5.745993 44 H 7.220644 2.096426 2.142850 12.235918 4.891903 45 H 4.092252 8.317203 9.970092 5.620738 7.052059 46 H 2.429823 5.952166 8.106558 5.641594 4.783889 47 H 5.825497 9.764326 11.602593 3.480168 8.838628 48 H 4.822836 7.866904 10.067190 3.484236 7.180167 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888264 3.061559 0.000000 15 C 1.499691 2.867694 3.844897 2.480401 0.000000 16 C 3.169653 3.064035 1.389536 3.858320 4.479686 17 C 3.531865 3.652840 1.392085 3.569158 4.867825 18 C 3.658556 4.376061 5.854062 4.257388 2.213509 19 C 4.438244 4.369295 2.442852 4.869322 5.811209 20 C 4.705958 4.807712 2.431212 4.633203 6.121450 21 C 4.792492 2.524273 3.430228 5.995462 5.367899 22 C 3.902427 4.461876 6.132111 4.768144 2.429738 23 C 5.048239 5.069989 2.784825 5.167902 6.493154 24 C 4.915216 5.508026 6.981459 5.285548 3.572003 25 C 5.581860 3.462035 4.001970 6.490046 6.151605 26 C 6.145260 6.625451 8.270998 6.570160 4.715962 27 C 5.181857 5.786518 6.988433 5.293015 4.101437 28 C 7.329150 7.760165 9.367131 7.627594 5.958358 29 C 6.539215 7.054986 8.251927 6.554687 5.483144 30 C 7.503373 7.952777 9.363884 7.625720 6.284007 31 C 8.874733 9.279113 10.659606 8.923516 7.692765 32 H 1.090909 2.809893 2.624653 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157841 2.616015 34 H 2.714707 1.085759 2.893532 4.194757 3.000023 35 H 2.150169 4.148583 3.528810 1.086877 2.711539 36 H 2.164088 4.222814 2.687523 1.088777 3.431084 37 H 2.158443 4.687310 3.998960 1.088529 2.728595 38 H 3.215683 2.421215 2.687090 3.747315 3.731817 39 H 3.705776 3.898972 2.123131 3.542345 4.879643 40 H 5.157660 5.039499 3.415598 5.665212 6.461239 41 H 5.579976 5.722167 3.413909 5.319238 6.970771 42 H 4.941493 2.860346 3.750671 6.231094 5.504973 43 H 4.934606 5.319147 7.125324 5.813645 3.485945 44 H 6.436953 4.441599 4.785236 7.210737 7.007648 45 H 6.334619 6.780217 8.538496 6.894179 4.845170 46 H 4.521987 5.207478 6.144311 4.512521 3.688533 47 H 8.268992 8.651625 10.348436 8.608256 6.854202 48 H 6.997465 7.504576 8.500736 6.866508 6.111120 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608846 6.740134 0.000000 19 C 1.380129 2.779812 7.963797 0.000000 20 C 2.748248 1.387872 8.077302 2.420073 0.000000 21 C 3.401712 4.188897 6.810050 4.132197 4.811333 22 C 6.622004 7.215993 1.368383 7.974840 8.487406 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873367 7.707102 1.466546 9.218331 9.076058 25 C 4.522060 4.152410 7.324293 5.119979 4.785253 26 C 9.082686 9.060448 2.503789 10.443880 10.427442 27 C 8.062433 7.476689 2.472041 9.353525 8.844234 28 C 10.269835 10.044241 3.769026 11.621617 11.421976 29 C 9.376112 8.636390 3.748345 10.648616 9.991175 30 C 10.406894 9.859906 4.259134 11.720173 11.229665 31 C 11.747955 11.072216 5.686526 13.045301 12.430081 32 H 2.760757 3.816044 4.307098 3.974600 4.780503 33 H 4.116629 4.454892 3.600473 5.440116 5.705877 34 H 2.947711 4.203576 4.619975 4.235622 5.206038 35 H 4.577533 3.790586 4.033222 5.596540 4.954535 36 H 3.410578 2.925400 5.315528 4.185861 3.783056 37 H 4.577649 4.560710 4.306414 5.530263 5.511777 38 H 3.955550 2.861753 4.878240 5.004384 4.169967 39 H 3.341415 1.079707 6.513504 3.859448 2.144349 40 H 2.146760 3.858596 8.627489 1.078833 3.401773 41 H 3.827695 2.159743 8.836266 3.390064 1.079580 42 H 3.337470 4.694745 7.037893 4.003453 5.209385 43 H 7.533530 8.247664 2.209210 8.877605 9.507126 44 H 5.391166 4.668301 8.064579 5.860700 5.183900 45 H 9.207920 9.454710 2.733979 10.574556 10.798425 46 H 7.297913 6.518257 2.654315 8.542082 7.872330 47 H 11.200136 11.071686 4.642962 12.561956 12.449140 48 H 9.711842 8.716079 4.613208 10.926799 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779092 0.000000 23 C 4.763990 8.793897 0.000000 24 C 7.855535 2.533939 9.729633 0.000000 25 C 2.084465 7.646402 5.213773 8.081999 0.000000 26 C 8.894163 3.025432 11.029767 1.398347 9.194418 27 C 8.061268 3.762842 9.671649 1.398261 7.945310 28 C 9.963799 4.404580 12.121822 2.416876 10.058851 29 C 9.225518 4.943087 10.895417 2.416971 8.927019 30 C 10.118759 5.206622 12.066169 2.792830 9.941409 31 C 11.367599 6.610789 13.329290 4.220241 11.045749 32 H 4.770656 4.224788 4.817989 5.677296 5.910539 33 H 3.242812 3.771060 6.090847 4.616606 3.878312 34 H 2.644687 4.384636 5.191440 5.897505 4.125514 35 H 6.310065 4.835074 5.723799 4.810866 6.487527 36 H 5.977624 5.788434 4.313080 6.336931 6.423138 37 H 6.866271 4.695707 5.916859 5.335838 7.509460 38 H 3.744260 5.583473 5.056312 5.568233 3.225022 39 H 4.677027 7.180485 3.364922 7.309985 4.235186 40 H 4.579958 8.490233 2.155678 9.945880 5.813341 41 H 5.646088 9.351302 2.135780 9.736814 5.299503 42 H 1.077184 6.804287 4.890092 8.198293 3.140979 43 H 7.494782 1.076210 9.760305 2.939979 8.429560 44 H 3.124942 8.495857 5.741641 8.693342 1.076915 45 H 9.011449 2.729677 11.279777 2.155525 9.532005 46 H 7.459835 4.019053 8.763174 2.137852 7.238985 47 H 10.810569 5.065863 13.112112 3.397103 10.963992 48 H 9.577533 5.880650 11.040683 3.397269 9.060383 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419588 0.000000 30 C 2.405226 2.405414 1.398528 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485269 8.364351 33 H 5.683055 4.930773 6.780123 6.161230 6.991059 34 H 6.904045 6.389465 8.132953 7.699830 8.489096 35 H 6.154070 4.566867 7.078238 5.745414 6.907994 36 H 7.641030 6.261826 8.679117 7.487951 8.616841 37 H 6.509846 5.479167 7.585268 6.717529 7.680374 38 H 6.877201 5.237893 7.731424 6.311381 7.489384 39 H 8.691704 6.901286 9.567399 7.968602 9.250526 40 H 11.114502 10.187375 12.340968 11.509887 12.527409 41 H 11.112888 9.373161 12.032947 10.440340 11.731634 42 H 9.171207 8.561751 10.321287 9.782275 10.604283 43 H 2.918822 4.306077 4.251699 5.305726 5.288016 44 H 9.808544 8.415114 10.570419 9.286715 10.334966 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306366 3.327120 0.000000 34 H 9.856641 2.570089 1.773805 0.000000 35 H 8.143569 3.051623 4.220258 4.676696 0.000000 36 H 9.884996 2.508027 4.710708 4.521317 1.771463 37 H 8.978679 2.481898 4.887171 4.824643 1.768657 38 H 8.657692 4.021542 2.529930 3.476781 3.440752 39 H 10.394508 4.259537 4.486745 4.652168 3.443399 40 H 13.879111 4.514130 6.118357 4.702434 6.482723 41 H 12.867577 5.747753 6.554958 6.208631 5.499049 42 H 11.900039 4.686929 3.637223 2.543453 6.701533 43 H 6.622180 5.159572 4.588959 5.145625 5.893025 44 H 11.350311 6.844937 4.764529 5.173378 7.097588 45 H 4.571779 6.839145 5.867981 6.892900 6.635770 46 H 4.588670 5.532928 4.465357 5.913530 3.687806 47 H 2.665194 8.940580 7.656413 8.957649 8.102579 48 H 2.666931 8.006113 6.663945 8.250435 5.947655 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922974 4.784949 0.000000 39 H 3.028804 4.587616 2.402013 0.000000 40 H 5.014977 6.205180 5.974226 4.938198 0.000000 41 H 4.424295 6.190691 4.727866 2.497203 4.284116 42 H 6.213519 6.991151 4.555049 5.339341 4.215667 43 H 6.831301 5.669610 6.558462 8.232416 9.326644 44 H 7.099117 8.263961 3.743661 4.595575 6.582377 45 H 7.974337 6.750568 7.385422 9.197526 11.157806 46 H 5.407410 4.835893 4.356392 5.888409 9.426287 47 H 9.672785 8.510444 8.749171 10.620549 13.244709 48 H 7.710289 7.103004 6.418268 7.943954 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129922 0.000000 43 H 10.389995 7.450749 0.000000 44 H 5.499778 4.153195 9.282445 0.000000 45 H 11.556354 9.167797 2.261203 10.224055 0.000000 46 H 8.355395 8.021460 4.768568 7.681397 4.279781 47 H 13.081449 11.122928 4.704108 11.483412 2.451530 48 H 10.377542 10.221744 6.322811 9.308830 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624339 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3697068293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298738917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000002 0.000004 0.000004 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2329 2222. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000490 -0.000003899 -0.000002101 2 9 0.000000329 -0.000003802 -0.000001283 3 9 0.000000385 -0.000000419 -0.000001672 4 8 0.000000011 0.000001334 0.000000434 5 7 -0.000000728 -0.000001995 0.000002697 6 7 0.000000294 0.000000144 -0.000001182 7 7 -0.000001299 -0.000000034 0.000003895 8 7 -0.000001593 -0.000002467 0.000004468 9 7 -0.000000190 0.000005641 0.000001975 10 6 0.000000115 -0.000000356 -0.000000246 11 6 0.000000534 -0.000000697 -0.000002031 12 6 -0.000000400 -0.000002042 0.000001218 13 6 0.000000196 -0.000000456 -0.000000730 14 6 0.000000945 0.000001147 -0.000003400 15 6 0.000000256 -0.000000730 -0.000001914 16 6 0.000000356 -0.000002001 -0.000001216 17 6 0.000000083 0.000001341 -0.000000461 18 6 0.000000472 -0.000000797 -0.000000993 19 6 0.000000038 -0.000002195 -0.000001663 20 6 0.000000351 0.000001337 -0.000000725 21 6 -0.000000981 -0.000003181 0.000003471 22 6 0.000000126 -0.000002134 -0.000001417 23 6 0.000000386 -0.000000384 -0.000001312 24 6 0.000000061 0.000000682 -0.000000426 25 6 -0.000000960 -0.000000731 0.000005320 26 6 0.000000092 0.000000159 -0.000000339 27 6 0.000000084 0.000002623 0.000000178 28 6 -0.000000036 0.000001348 0.000000199 29 6 0.000000075 0.000003986 0.000000730 30 6 0.000000031 0.000003295 0.000000932 31 6 -0.000000261 0.000004566 0.000001230 32 1 0.000000630 -0.000002051 -0.000002764 33 1 -0.000000475 -0.000001774 0.000001749 34 1 -0.000000429 -0.000003411 0.000000649 35 1 0.000000809 0.000002345 -0.000002798 36 1 0.000000988 0.000001370 -0.000003710 37 1 0.000001257 0.000000736 -0.000004812 38 1 -0.000000406 0.000001594 0.000001808 39 1 0.000000073 0.000002650 0.000000082 40 1 0.000000339 -0.000003526 -0.000001924 41 1 0.000000278 0.000002665 -0.000000543 42 1 -0.000001040 -0.000004761 0.000002974 43 1 0.000000160 -0.000003467 -0.000001337 44 1 -0.000001578 0.000000286 0.000006252 45 1 0.000000128 -0.000001398 -0.000000703 46 1 0.000000113 0.000003180 0.000000021 47 1 -0.000000076 0.000000827 0.000000332 48 1 -0.000000035 0.000005452 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001976 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 0.000000085 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= 1.77D-11 DEPred=-3.43D-11 R=-5.17D-01 Trust test=-5.17D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.45664486D-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= 2.07328843D-03 Quartic linear search produced a step of -0.65903. Iteration 1 RMS(Cart)= 0.00003871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 -0.00000 0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 -0.00000 0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 -0.00000 0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 -0.00000 0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61208 0.00000 -0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 -0.00000 0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 -0.00000 0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 -0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 -0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 -0.00000 0.00000 2.09235 A4 1.91177 -0.00000 -0.00000 0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 -0.00000 0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 0.00000 1.78927 A8 1.79064 -0.00000 -0.00000 0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89737 0.00000 0.00000 -0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A12 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A15 1.93690 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 0.00000 -0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 -0.00000 0.00000 -0.00000 1.92197 A19 1.91668 0.00000 -0.00000 0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 -0.00000 0.00000 1.88552 A21 1.92949 0.00000 -0.00000 0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 -0.00000 0.00000 -0.00000 1.88150 A24 1.88791 0.00000 0.00000 -0.00000 0.00000 1.88792 A25 1.95356 -0.00000 -0.00000 0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 0.00000 1.90803 A27 2.14005 -0.00000 -0.00000 0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 -0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 0.00000 -0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 0.00000 -0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 0.00000 2.07512 A40 2.04785 0.00000 -0.00000 0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 -0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 -0.00000 0.00000 -0.00000 2.05676 A44 2.09739 0.00000 0.00000 -0.00000 0.00000 2.09740 A45 1.99950 -0.00000 -0.00000 0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 -0.00000 0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 0.00000 2.21102 A48 2.04463 -0.00000 -0.00000 0.00000 -0.00000 2.04463 A49 2.11429 0.00000 -0.00000 0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92739 -0.00000 -0.00000 0.00000 0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 0.00000 2.14060 A56 2.21518 0.00000 -0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 -0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 -0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 -0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 0.00000 0.00000 -0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 -0.00000 -0.00000 0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 -0.00000 -0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 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D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.467456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591606 2.605004 2 9 0 -3.552946 -0.920466 1.743592 3 9 0 -6.929922 -0.948427 -1.487239 4 8 0 -0.781896 0.294416 -1.226485 5 7 0 -2.161059 1.985835 0.795435 6 7 0 1.557125 -1.052895 0.243442 7 7 0 -1.950193 2.721889 -0.316274 8 7 0 -3.767423 3.465812 0.787338 9 7 0 8.635617 0.817390 -1.739856 10 6 0 -1.499676 -0.194220 -0.122505 11 6 0 -0.867838 -1.558419 0.270554 12 6 0 -1.360726 0.809225 1.041903 13 6 0 -2.968094 -0.399479 -0.485018 14 6 0 -0.773108 -2.485084 -0.938208 15 6 0 0.485780 -1.379687 0.890913 16 6 0 -3.928625 -0.755503 0.453831 17 6 0 -3.409839 -0.237383 -1.795166 18 6 0 2.648443 -0.944548 1.073024 19 6 0 -5.262025 -0.945831 0.152874 20 6 0 -4.739057 -0.419183 -2.150579 21 6 0 -3.254301 2.433110 1.428330 22 6 0 2.387835 -1.199243 2.391996 23 6 0 -5.642915 -0.770320 -1.165505 24 6 0 3.942552 -0.573193 0.491530 25 6 0 -2.938430 3.596717 -0.272034 26 6 0 5.117093 -0.566006 1.250330 27 6 0 4.007933 -0.215492 -0.858621 28 6 0 6.324079 -0.208064 0.682061 29 6 0 5.210735 0.143258 -1.437241 30 6 0 6.377871 0.149748 -0.668848 31 6 0 7.623601 0.518311 -1.260307 32 1 0 -1.528119 -1.995592 1.020880 33 1 0 -0.314394 1.100779 1.115778 34 1 0 -1.681955 0.381178 1.986603 35 1 0 -0.089571 -2.061800 -1.669584 36 1 0 -1.750882 -2.614196 -1.399429 37 1 0 -0.400399 -3.461562 -0.634113 38 1 0 -1.004129 1.236126 -1.314551 39 1 0 -2.679872 0.031769 -2.543814 40 1 0 -5.973355 -1.216777 0.917386 41 1 0 -5.075832 -0.292622 -3.168448 42 1 0 -3.625317 1.984702 2.334754 43 1 0 3.061756 -1.176695 3.230775 44 1 0 -3.056501 4.353974 -1.028582 45 1 0 5.093236 -0.849727 2.293125 46 1 0 3.098798 -0.222838 -1.441277 47 1 0 7.227963 -0.206442 1.273754 48 1 0 5.254349 0.419876 -2.480748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532004 4.239813 6.277807 0.000000 5 N 4.945817 3.359008 6.046697 2.975089 0.000000 6 N 2.557870 5.327365 8.662340 3.073590 4.833578 7 N 5.861023 4.480917 6.296037 2.843594 1.349866 8 N 7.011081 4.494425 5.887327 4.798605 2.184217 9 N 9.332587 12.795141 15.667416 9.445984 11.151734 10 C 3.792993 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128359 6.341197 2.383591 3.809154 12 C 3.549691 2.879241 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410545 2.824994 14 C 3.953193 4.167443 6.369388 2.794423 4.992098 15 C 1.745063 4.153223 7.799630 2.982113 4.282711 16 C 5.203667 1.353452 3.579491 3.718561 3.279622 17 C 6.194918 3.606923 3.604356 2.740856 3.635019 18 C 2.534962 6.237586 9.914638 4.311613 5.638751 19 C 6.511300 2.334947 2.339200 4.848959 4.315500 20 C 7.345608 4.101551 2.349470 4.125808 4.594474 21 C 5.787854 3.381575 5.783211 4.211276 1.340071 22 C 1.711849 5.982560 10.096136 5.037025 5.778076 23 C 7.454661 3.585159 1.338515 4.976634 4.854379 24 C 3.973770 7.607282 11.057441 5.101444 6.625333 25 C 6.977951 4.984507 6.169851 4.057931 2.082963 26 C 4.699757 8.691290 12.360060 6.455464 7.725951 27 C 4.959937 8.027166 10.980393 4.830921 6.755606 28 C 6.070184 9.959417 13.450744 7.374952 8.764908 29 C 6.275320 9.383566 12.189742 5.998241 7.919803 30 C 6.752023 10.275522 13.378082 7.182907 8.855996 31 C 8.175698 11.662277 14.629007 8.408547 10.105408 32 H 2.792024 2.403775 6.047039 3.294182 4.037722 33 H 3.250913 3.868825 7.398659 2.520908 2.072708 34 H 3.180735 2.292147 6.432464 3.337899 2.055079 35 H 4.378753 4.994736 6.932766 2.495476 5.172111 36 H 4.823062 3.999343 5.441043 3.070646 5.113313 37 H 3.908742 4.695658 7.048286 3.821494 5.900650 38 H 5.136569 4.527648 6.317999 0.971577 2.520434 39 H 6.388160 4.477819 4.487767 2.325220 3.903604 40 H 6.927746 2.574645 2.601779 5.816454 4.980482 41 H 8.293886 5.180879 2.587313 4.749076 5.422144 42 H 5.646005 2.965587 5.842199 4.860507 2.124512 43 H 2.444681 6.784663 11.051941 6.066713 6.573452 44 H 7.932849 5.979224 6.582493 4.657575 3.120407 45 H 4.431689 8.663917 12.603857 6.943623 7.931474 46 H 4.881841 7.407819 10.055039 3.920902 6.127578 47 H 6.771004 10.814739 14.443660 8.405944 9.653425 48 H 7.094601 9.859514 12.301047 6.166455 8.256747 6 7 8 9 10 6 N 0.000000 7 N 5.183007 0.000000 8 N 7.004666 2.252489 0.000000 9 N 7.585280 10.849565 12.931985 0.000000 10 C 3.196134 2.957060 4.400719 10.313260 0.000000 11 C 2.477244 4.453863 5.823878 10.000094 1.553948 12 C 3.552307 2.418760 3.593668 10.376180 1.543390 13 C 4.629819 3.287482 4.147083 11.734628 1.526369 14 C 2.979505 5.374467 6.881613 10.003653 2.537978 15 C 1.293751 4.920791 6.448203 8.841263 2.524754 16 C 5.497832 4.074250 4.237537 12.850931 2.558710 17 C 5.430628 3.615934 4.528890 12.091675 2.539367 18 C 1.375108 6.043208 7.790779 6.845653 4.381686 19 C 6.820592 4.963920 4.700955 14.136330 3.846561 20 C 6.765710 4.583533 4.966752 13.437995 3.828483 21 C 6.058549 2.197211 1.319333 12.410403 3.519469 22 C 2.308199 6.444260 7.888274 7.757176 4.737671 23 C 7.342041 5.152952 5.027512 14.378010 4.311168 24 C 2.445797 6.799599 8.708890 5.379374 5.489854 25 C 6.488037 1.320565 1.351530 11.993236 4.057532 26 C 3.731522 7.950536 9.767524 4.820271 6.767904 27 C 2.814648 6.664954 8.758844 4.822746 5.556624 28 C 4.861067 8.834301 10.739965 3.501492 7.865027 29 C 4.195752 7.693165 9.828297 3.503690 6.846315 30 C 5.051555 8.723351 10.772360 2.586546 7.903957 31 C 6.444539 9.869371 11.943033 1.159134 9.221522 32 H 3.318407 4.921459 5.907280 10.901196 2.133795 33 H 2.983600 2.711939 4.198174 9.398811 2.148316 34 H 3.948014 3.294560 3.911826 10.978573 2.193774 35 H 2.718301 5.308205 7.079375 9.188230 2.805299 36 H 4.009937 5.448555 6.768670 10.943995 2.747713 37 H 3.225473 6.382629 7.832362 10.058910 3.485065 38 H 3.771868 2.024619 4.126163 9.658206 1.926766 39 H 5.186273 3.568068 4.906322 11.371184 2.703085 40 H 7.562354 5.763752 5.177808 14.987356 4.705402 41 H 7.497675 5.195363 5.611240 13.830287 4.698548 42 H 6.360683 3.221403 2.146713 12.972877 3.912054 43 H 3.347149 7.273249 8.611675 7.729908 5.745990 44 H 7.220653 2.096426 2.142850 12.235970 4.891906 45 H 4.092256 8.317168 9.970082 5.620736 7.052052 46 H 2.429820 5.952256 8.106655 5.641594 4.783925 47 H 5.825498 9.764316 11.602610 3.480167 8.838629 48 H 4.822833 7.866996 10.067297 3.484238 7.180199 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061551 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169650 3.064035 1.389536 3.858304 4.479689 17 C 3.531869 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376086 5.854066 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869306 5.811213 20 C 4.705962 4.807707 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430216 5.995453 5.367909 22 C 3.902427 4.461884 6.132114 4.768146 2.429738 23 C 5.048240 5.069986 2.784825 5.167891 6.493157 24 C 4.915216 5.508061 6.981465 5.285539 3.572003 25 C 5.581861 3.462035 4.001977 6.490046 6.151605 26 C 6.145262 6.625469 8.270998 6.570162 4.715964 27 C 5.181856 5.786583 6.988447 5.292989 4.101436 28 C 7.329152 7.760192 9.367134 7.627591 5.958359 29 C 6.539214 7.055052 8.251941 6.554662 5.483143 30 C 7.503373 7.952827 9.363894 7.625706 6.284008 31 C 8.874733 9.279166 10.659616 8.923500 7.692765 32 H 1.090909 2.809887 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616019 34 H 2.714709 1.085759 2.893526 4.194756 3.000043 35 H 2.150169 4.148588 3.528796 1.086877 2.711540 36 H 2.164087 4.222812 2.687513 1.088777 3.431084 37 H 2.158443 4.687311 3.998955 1.088529 2.728593 38 H 3.215682 2.421214 2.687096 3.747320 3.731806 39 H 3.705783 3.898967 2.123131 3.542353 4.879642 40 H 5.157656 5.039498 3.415598 5.665192 6.461244 41 H 5.579981 5.722162 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750650 6.231080 5.504989 43 H 4.934606 5.319153 7.125327 5.813647 3.485945 44 H 6.436955 4.441599 4.785247 7.210739 7.007645 45 H 6.334622 6.780214 8.538492 6.894193 4.845173 46 H 4.521984 5.207561 6.144332 4.512482 3.688532 47 H 8.268993 8.651642 10.348436 8.608259 6.854203 48 H 6.997462 7.504656 8.500756 6.866473 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188873 6.810081 4.132189 4.811307 22 C 6.622013 7.215991 1.368383 7.974851 8.487407 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873378 7.707100 1.466546 9.218339 9.076056 25 C 4.522077 4.152406 7.324303 5.119998 4.785252 26 C 9.082694 9.060442 2.503789 10.443887 10.427436 27 C 8.062450 7.476693 2.472041 9.353537 8.844234 28 C 10.269845 10.044235 3.769026 11.621624 11.421969 29 C 9.376130 8.636393 3.748345 10.648628 9.991173 30 C 10.406908 9.859905 4.259135 11.720183 11.229661 31 C 11.747970 11.072215 5.686527 13.045312 12.430076 32 H 2.760759 3.816056 4.307098 3.974605 4.780517 33 H 4.116628 4.454891 3.600499 5.440115 5.705876 34 H 2.947704 4.203568 4.620013 4.235613 5.206028 35 H 4.577514 3.790574 4.033221 5.596519 4.954520 36 H 3.410554 2.925404 5.315526 4.185835 3.783054 37 H 4.577637 4.560713 4.306404 5.530250 5.511778 38 H 3.955558 2.861758 4.878231 5.004393 4.169973 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337452 4.694713 7.037935 4.003428 5.209347 43 H 7.533541 8.247662 2.209210 8.877618 9.507128 44 H 5.391188 4.668303 8.064582 5.860726 5.183908 45 H 9.207923 9.454701 2.733980 10.574561 10.798419 46 H 7.297934 6.518267 2.654316 8.542096 7.872333 47 H 11.200143 11.071678 4.642962 12.561962 12.449132 48 H 9.711862 8.716086 4.613208 10.926813 10.034001 21 22 23 24 25 21 C 0.000000 22 C 6.779111 0.000000 23 C 4.763971 8.793904 0.000000 24 C 7.855580 2.533940 9.729635 0.000000 25 C 2.084465 7.646396 5.213783 8.082022 0.000000 26 C 8.894190 3.025431 11.029767 1.398348 9.194416 27 C 8.061345 3.762844 9.671654 1.398261 7.945375 28 C 9.963838 4.404580 12.121822 2.416876 10.058862 29 C 9.225603 4.943089 10.895420 2.416971 8.927092 30 C 10.118825 5.206623 12.066171 2.792830 9.941454 31 C 11.367672 6.610790 13.329291 4.220242 11.045802 32 H 4.770652 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771057 6.090846 4.616649 3.878310 34 H 2.644687 4.384662 5.191429 5.897554 4.125514 35 H 6.310056 4.835078 5.723779 4.810860 6.487523 36 H 5.977608 5.788435 4.313064 6.336924 6.423140 37 H 6.866265 4.695708 5.916852 5.335819 7.509461 38 H 3.744254 5.583452 5.056320 5.568233 3.225019 39 H 4.677001 7.180478 3.364923 7.309978 4.235172 40 H 4.579956 8.490247 2.155678 9.945892 5.813365 41 H 5.646058 9.351301 2.135780 9.736807 5.299496 42 H 1.077184 6.804320 4.890057 8.198349 3.140979 43 H 7.494803 1.076210 9.760313 2.939980 8.429553 44 H 3.124942 8.495844 5.741661 8.693357 1.076915 45 H 9.011451 2.729675 11.279777 2.155525 9.531975 46 H 7.459931 4.019056 8.763181 2.137852 7.239078 47 H 10.810596 5.065862 13.112111 3.397103 10.963987 48 H 9.577637 5.880653 11.040688 3.397269 9.060483 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111396 8.060215 7.485265 8.364350 33 H 5.683073 4.930855 6.780155 6.161315 6.991120 34 H 6.904078 6.389534 8.132995 7.699902 8.489156 35 H 6.154075 4.566843 7.078239 5.745390 6.907982 36 H 7.641033 6.261805 8.679116 7.487930 8.616829 37 H 6.509845 5.479121 7.585259 6.717482 7.680345 38 H 6.877184 5.237923 7.731415 6.311414 7.489397 39 H 8.691693 6.901286 9.567388 7.968601 9.250520 40 H 11.114513 10.187389 12.340979 11.509902 12.527422 41 H 11.112878 9.373156 12.032936 10.440332 11.731624 42 H 9.171249 8.561834 10.321341 9.782365 10.604359 43 H 2.918820 4.306080 4.251698 5.305729 5.288018 44 H 9.808531 8.415174 10.570420 9.286782 10.335003 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306432 3.327108 0.000000 34 H 9.856703 2.570082 1.773806 0.000000 35 H 8.143556 3.051623 4.220272 4.676701 0.000000 36 H 9.884983 2.508025 4.710712 4.521309 1.771463 37 H 8.978646 2.481899 4.887174 4.824644 1.768657 38 H 8.657709 4.021543 2.529931 3.476780 3.440753 39 H 10.394502 4.259550 4.486745 4.652161 3.443395 40 H 13.879124 4.514132 6.118355 4.702425 6.482700 41 H 12.867565 5.747769 6.554957 6.208620 5.499035 42 H 11.900122 4.686922 3.637229 2.543453 6.701522 43 H 6.622182 5.159572 4.588953 5.145651 5.893029 44 H 11.350356 6.844942 4.764526 5.173377 7.097585 45 H 4.571779 6.839149 5.867970 6.892916 6.635787 46 H 4.588670 5.532923 4.465464 5.913611 3.687764 47 H 2.665194 8.940581 7.656431 8.957683 8.102585 48 H 2.666931 8.006108 6.664047 8.250517 5.947619 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028823 4.587626 2.402015 0.000000 40 H 5.014947 6.205164 5.974235 4.938198 0.000000 41 H 4.424300 6.190696 4.727872 2.497203 4.284116 42 H 6.213493 6.991141 4.555042 5.339310 4.215647 43 H 6.831302 5.669612 6.558439 8.232409 9.326661 44 H 7.099124 8.263963 3.743659 4.595567 6.582408 45 H 7.974350 6.750587 7.385389 9.197511 11.157814 46 H 5.407378 4.835827 4.356449 5.888416 9.426302 47 H 9.672789 8.510445 8.749153 10.620535 13.244719 48 H 7.710259 7.102942 6.418320 7.943957 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129880 0.000000 43 H 10.389995 7.450787 0.000000 44 H 5.499780 4.153195 9.282429 0.000000 45 H 11.556344 9.167817 2.261196 10.224014 0.000000 46 H 8.355392 8.021556 4.768573 7.681487 4.279781 47 H 13.081436 11.122972 4.704105 11.483395 2.451529 48 H 10.377535 10.221849 6.322816 9.308928 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685615756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287286436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2398 767. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 3 cycles NFock= 3 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 0.000000369 -0.000003496 -0.000002072 2 9 0.000000191 -0.000003792 -0.000001419 3 9 0.000000414 -0.000000412 -0.000001651 4 8 -0.000000039 0.000001467 0.000000508 5 7 -0.000000913 -0.000001958 0.000002913 6 7 0.000000358 0.000000244 -0.000001223 7 7 -0.000000984 -0.000000313 0.000003798 8 7 -0.000001351 -0.000002584 0.000004846 9 7 -0.000000219 0.000005654 0.000001887 10 6 0.000000037 -0.000000381 -0.000000230 11 6 0.000000502 -0.000000711 -0.000002127 12 6 -0.000000388 -0.000001989 0.000001206 13 6 0.000000145 -0.000000353 -0.000000600 14 6 0.000000951 0.000001059 -0.000003447 15 6 0.000000415 -0.000001122 -0.000001777 16 6 0.000000208 -0.000002069 -0.000001116 17 6 0.000000176 0.000001286 -0.000000423 18 6 0.000000217 -0.000000596 -0.000001061 19 6 0.000000306 -0.000002146 -0.000001552 20 6 0.000000255 0.000001340 -0.000000767 21 6 -0.000000993 -0.000003153 0.000003431 22 6 0.000000235 -0.000002488 -0.000001398 23 6 0.000000297 -0.000000410 -0.000001318 24 6 0.000000134 0.000000752 -0.000000400 25 6 -0.000001372 -0.000000617 0.000005170 26 6 0.000000090 0.000000051 -0.000000311 27 6 0.000000088 0.000002729 0.000000127 28 6 0.000000002 0.000001350 0.000000262 29 6 0.000000009 0.000003969 0.000000710 30 6 -0.000000055 0.000003294 0.000000777 31 6 -0.000000155 0.000004590 0.000001413 32 1 0.000000600 -0.000002020 -0.000002810 33 1 -0.000000509 -0.000001702 0.000001712 34 1 -0.000000304 -0.000003473 0.000000592 35 1 0.000000824 0.000002347 -0.000002788 36 1 0.000001006 0.000001358 -0.000003699 37 1 0.000001271 0.000000753 -0.000004814 38 1 -0.000000438 0.000001514 0.000001838 39 1 0.000000116 0.000002651 0.000000021 40 1 0.000000332 -0.000003497 -0.000001980 41 1 0.000000285 0.000002661 -0.000000592 42 1 -0.000000917 -0.000004667 0.000002759 43 1 0.000000183 -0.000003494 -0.000001323 44 1 -0.000001554 0.000000330 0.000006175 45 1 0.000000121 -0.000001434 -0.000000732 46 1 0.000000130 0.000003190 0.000000045 47 1 -0.000000048 0.000000817 0.000000334 48 1 -0.000000031 0.000005476 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 Search for a local minimum. Step number 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= -1.14D-11 DEPred=-3.47D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.65033018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.310899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591636 2.605001 2 9 0 -3.552938 -0.920431 1.743604 3 9 0 -6.929932 -0.948415 -1.487209 4 8 0 -0.781897 0.294390 -1.226507 5 7 0 -2.161035 1.985835 0.795411 6 7 0 1.557120 -1.052903 0.243443 7 7 0 -1.950182 2.721873 -0.316312 8 7 0 -3.767388 3.465824 0.787322 9 7 0 8.635599 0.817450 -1.739832 10 6 0 -1.499672 -0.194231 -0.122516 11 6 0 -0.867843 -1.558431 0.270551 12 6 0 -1.360705 0.809224 1.041881 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773116 -2.485104 -0.938206 15 6 0 0.485775 -1.379703 0.890911 16 6 0 -3.928623 -0.755484 0.453842 17 6 0 -3.409845 -0.237405 -1.795166 18 6 0 2.648437 -0.944561 1.073026 19 6 0 -5.262027 -0.945806 0.152896 20 6 0 -4.739066 -0.419200 -2.150570 21 6 0 -3.254263 2.433127 1.428319 22 6 0 2.387830 -1.199268 2.391996 23 6 0 -5.642922 -0.770313 -1.165485 24 6 0 3.942544 -0.573194 0.491536 25 6 0 -2.938412 3.596709 -0.272065 26 6 0 5.117092 -0.566051 1.250326 27 6 0 4.007916 -0.215435 -0.858600 28 6 0 6.324076 -0.208094 0.682061 29 6 0 5.210715 0.143331 -1.437215 30 6 0 6.377858 0.149778 -0.668832 31 6 0 7.623586 0.518358 -1.260286 32 1 0 -1.528128 -1.995596 1.020879 33 1 0 -0.314371 1.100772 1.115742 34 1 0 -1.681926 0.381187 1.986589 35 1 0 -0.089572 -2.061829 -1.669581 36 1 0 -1.750889 -2.614212 -1.399429 37 1 0 -0.400415 -3.461583 -0.634103 38 1 0 -1.004131 1.236099 -1.314582 39 1 0 -2.679880 0.031729 -2.543822 40 1 0 -5.973355 -1.216733 0.917415 41 1 0 -5.075846 -0.292653 -3.168438 42 1 0 -3.625266 1.984732 2.334754 43 1 0 3.061750 -1.176722 3.230776 44 1 0 -3.056490 4.353957 -1.028622 45 1 0 5.093242 -0.849822 2.293107 46 1 0 3.098775 -0.222749 -1.441247 47 1 0 7.227966 -0.206507 1.273745 48 1 0 5.254322 0.419994 -2.480710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712895 4.673652 0.000000 4 O 4.532019 4.239812 6.277807 0.000000 5 N 4.945830 3.358995 6.046698 2.975090 0.000000 6 N 2.557870 5.327356 8.662339 3.073589 4.833557 7 N 5.861044 4.480899 6.296024 2.843593 1.349866 8 N 7.011090 4.494407 5.887332 4.798610 2.184216 9 N 9.332587 12.795116 15.667414 9.445969 11.151677 10 C 3.793001 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128365 6.341196 2.383592 3.809154 12 C 3.549703 2.879237 6.364108 2.397009 1.444192 13 C 4.968302 2.362241 4.123332 2.410544 2.824993 14 C 3.953187 4.167459 6.369396 2.794419 4.992098 15 C 1.745062 4.153218 7.799627 2.982120 4.282707 16 C 5.203663 1.353452 3.579491 3.718560 3.279614 17 C 6.194918 3.606923 3.604356 2.740855 3.635026 18 C 2.534962 6.237572 9.914634 4.311618 5.638734 19 C 6.511293 2.334948 2.339200 4.848958 4.315494 20 C 7.345605 4.101551 2.349470 4.125807 4.594479 21 C 5.787858 3.381562 5.783223 4.211281 1.340071 22 C 1.711849 5.982549 10.096130 5.037038 5.778074 23 C 7.454655 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607266 11.057439 5.101443 6.625304 25 C 6.977968 4.984488 6.169843 4.057934 2.082963 26 C 4.699758 8.691278 12.360060 6.455473 7.725944 27 C 4.959936 8.027141 10.980388 4.830899 6.755539 28 C 6.070184 9.959402 13.450744 7.374956 8.764889 29 C 6.275319 9.383539 12.189738 5.998218 7.919731 30 C 6.752022 10.275500 13.378080 7.182897 8.855948 31 C 8.175697 11.662253 14.629005 8.408534 10.105354 32 H 2.792023 2.403782 6.047030 3.294182 4.037723 33 H 3.250939 3.868823 7.398660 2.520905 2.072708 34 H 3.180735 2.292147 6.432471 3.337899 2.055079 35 H 4.378746 4.994749 6.932782 2.495475 5.172111 36 H 4.823057 3.999366 5.441054 3.070637 5.113314 37 H 3.908731 4.695673 7.048290 3.821492 5.900650 38 H 5.136591 4.527642 6.317991 0.971577 2.520437 39 H 6.388163 4.477818 4.487767 2.325220 3.903615 40 H 6.927737 2.574646 2.601778 5.816453 4.980473 41 H 8.293883 5.180879 2.587313 4.749075 5.422152 42 H 5.646001 2.965580 5.842223 4.860513 2.124512 43 H 2.444682 6.784649 11.051933 6.066726 6.573451 44 H 7.932868 5.979203 6.582477 4.657577 3.120407 45 H 4.431690 8.663912 12.603857 6.943642 7.931493 46 H 4.881838 7.407788 10.055032 3.920863 6.127486 47 H 6.771005 10.814728 14.443662 8.405954 9.653420 48 H 7.094600 9.859482 12.301042 6.166421 8.256655 6 7 8 9 10 6 N 0.000000 7 N 5.182994 0.000000 8 N 7.004647 2.252489 0.000000 9 N 7.585280 10.849516 12.931917 0.000000 10 C 3.196126 2.957056 4.400721 10.313240 0.000000 11 C 2.477244 4.453860 5.823878 10.000093 1.553948 12 C 3.552284 2.418759 3.593667 10.376131 1.543390 13 C 4.629814 3.287472 4.147086 11.734615 1.526369 14 C 2.979511 5.374463 6.881617 10.003668 2.537978 15 C 1.293751 4.920793 6.448198 8.841262 2.524754 16 C 5.497827 4.074234 4.237529 12.850914 2.558710 17 C 5.430626 3.615930 4.528906 12.091671 2.539366 18 C 1.375108 6.043203 7.790760 6.845652 4.381681 19 C 6.820588 4.963903 4.700949 14.136318 3.846560 20 C 6.765710 4.583526 4.966767 13.437994 3.828483 21 C 6.058526 2.197211 1.319333 12.410335 3.519473 22 C 2.308199 6.444271 7.888268 7.757175 4.737673 23 C 7.342039 5.152939 5.027518 14.378005 4.311168 24 C 2.445796 6.799581 8.708858 5.379374 5.489844 25 C 6.488023 1.320565 1.351530 11.993179 4.057531 26 C 3.731520 7.950545 9.767516 4.820271 6.767903 27 C 2.814650 6.664892 8.758772 4.822745 5.556599 28 C 4.861065 8.834297 10.739944 3.501492 7.865022 29 C 4.195753 7.693098 9.828217 3.503690 6.846289 30 C 5.051555 8.723313 10.772305 2.586546 7.903941 31 C 6.444538 9.869326 11.942970 1.159134 9.221504 32 H 3.318408 4.921456 5.907279 10.901197 2.133795 33 H 2.983572 2.711941 4.198173 9.398752 2.148315 34 H 3.947985 3.294560 3.911826 10.978518 2.193775 35 H 2.718306 5.308203 7.079382 9.188243 2.805301 36 H 4.009942 5.448547 6.768677 10.944008 2.747713 37 H 3.225487 6.382625 7.832364 10.058942 3.485065 38 H 3.771867 2.024619 4.126168 9.658183 1.926765 39 H 5.186274 3.568072 4.906343 11.371184 2.703085 40 H 7.562349 5.763733 5.177795 14.987341 4.705402 41 H 7.497676 5.195360 5.611262 13.830292 4.698547 42 H 6.360656 3.221403 2.146713 12.972803 3.912060 43 H 3.347149 7.273262 8.611668 7.729906 5.745993 44 H 7.220643 2.096426 2.142850 12.235917 4.891904 45 H 4.092252 8.317205 9.970103 5.620737 7.052060 46 H 2.429823 5.952163 8.106558 5.641594 4.783888 47 H 5.825496 9.764328 11.602604 3.480167 8.838629 48 H 4.822835 7.866902 10.067192 3.484237 7.180166 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526036 3.888264 3.061556 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169652 3.064034 1.389536 3.858317 4.479687 17 C 3.531865 3.652840 1.392085 3.569156 4.867825 18 C 3.658556 4.376067 5.854062 4.257388 2.213509 19 C 4.438243 4.369294 2.442852 4.869318 5.811210 20 C 4.705958 4.807711 2.431211 4.633201 6.121449 21 C 4.792491 2.524273 3.430223 5.995459 5.367901 22 C 3.902427 4.461880 6.132112 4.768144 2.429738 23 C 5.048238 5.069988 2.784825 5.167899 6.493154 24 C 4.915216 5.508031 6.981458 5.285547 3.572003 25 C 5.581860 3.462035 4.001972 6.490046 6.151605 26 C 6.145260 6.625458 8.270998 6.570158 4.715962 27 C 5.181857 5.786523 6.988430 5.293014 4.101437 28 C 7.329150 7.760172 9.367130 7.627592 5.958358 29 C 6.539214 7.054991 8.251924 6.554686 5.483143 30 C 7.503372 7.952784 9.363883 7.625719 6.284007 31 C 8.874732 9.279120 10.659604 8.923514 7.692764 32 H 1.090909 2.809891 2.624654 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157843 2.616016 34 H 2.714707 1.085759 2.893530 4.194757 3.000028 35 H 2.150168 4.148584 3.528806 1.086877 2.711539 36 H 2.164088 4.222813 2.687520 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215684 2.421216 2.687091 3.747317 3.731815 39 H 3.705777 3.898972 2.123131 3.542344 4.879642 40 H 5.157659 5.039497 3.415598 5.665208 6.461240 41 H 5.579976 5.722167 3.413909 5.319236 6.970770 42 H 4.941491 2.860346 3.750663 6.231089 5.504977 43 H 4.934606 5.319150 7.125325 5.813645 3.485945 44 H 6.436953 4.441599 4.785239 7.210738 7.007647 45 H 6.334619 6.780224 8.538497 6.894177 4.845170 46 H 4.521986 5.207481 6.144308 4.512520 3.688533 47 H 8.268991 8.651632 10.348437 8.608254 6.854202 48 H 6.997464 7.504581 8.500733 6.866507 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608847 6.740132 0.000000 19 C 1.380129 2.779812 7.963798 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188891 6.810057 4.132192 4.811326 22 C 6.622006 7.215992 1.368383 7.974843 8.487406 23 C 2.358232 2.380572 8.589990 1.383476 1.382255 24 C 7.873368 7.707100 1.466545 9.218331 9.076056 25 C 4.522062 4.152411 7.324294 5.119982 4.785254 26 C 9.082688 9.060446 2.503789 10.443882 10.427440 27 C 8.062432 7.476685 2.472041 9.353523 8.844230 28 C 10.269837 10.044238 3.769026 11.621618 11.421973 29 C 9.376111 8.636385 3.748345 10.648614 9.991169 30 C 10.406894 9.859902 4.259134 11.720173 11.229660 31 C 11.747954 11.072211 5.686526 13.045300 12.430075 32 H 2.760758 3.816046 4.307098 3.974601 4.780505 33 H 4.116627 4.454892 3.600479 5.440115 5.705877 34 H 2.947708 4.203574 4.619984 4.235618 5.206036 35 H 4.577529 3.790581 4.033222 5.596536 4.954531 36 H 3.410573 2.925399 5.315528 4.185855 3.783054 37 H 4.577647 4.560709 4.306413 5.530260 5.511775 38 H 3.955551 2.861754 4.878238 5.004385 4.169968 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627491 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337461 4.694736 7.037903 4.003442 5.209373 43 H 7.533533 8.247664 2.209210 8.877608 9.507127 44 H 5.391169 4.668303 8.064578 5.860705 5.183904 45 H 9.207923 9.454709 2.733979 10.574559 10.798425 46 H 7.297910 6.518252 2.654315 8.542079 7.872324 47 H 11.200138 11.071684 4.642962 12.561957 12.449137 48 H 9.711839 8.716073 4.613208 10.926796 10.033994 21 22 23 24 25 21 C 0.000000 22 C 6.779098 0.000000 23 C 4.763983 8.793899 0.000000 24 C 7.855543 2.533939 9.729631 0.000000 25 C 2.084465 7.646402 5.213775 8.082000 0.000000 26 C 8.894174 3.025433 11.029767 1.398347 9.194421 27 C 8.061273 3.762842 9.671646 1.398261 7.945309 28 C 9.963810 4.404580 12.121821 2.416876 10.058854 29 C 9.225524 4.943087 10.895413 2.416971 8.927018 30 C 10.118768 5.206622 12.066166 2.792830 9.941410 31 C 11.367609 6.610789 13.329287 4.220241 11.045751 32 H 4.770654 4.224788 4.817990 5.677296 5.910540 33 H 3.242813 3.771061 6.090846 4.616613 3.878311 34 H 2.644687 4.384644 5.191436 5.897515 4.125514 35 H 6.310062 4.835074 5.723794 4.810865 6.487526 36 H 5.977619 5.788434 4.313075 6.336930 6.423138 37 H 6.866269 4.695707 5.916856 5.335836 7.509460 38 H 3.744259 5.583470 5.056313 5.568231 3.225021 39 H 4.677022 7.180483 3.364923 7.309981 4.235186 40 H 4.579953 8.490236 2.155678 9.945882 5.813344 41 H 5.646081 9.351302 2.135780 9.736810 5.299504 42 H 1.077184 6.804298 4.890080 8.198304 3.140979 43 H 7.494790 1.076210 9.760307 2.939979 8.429560 44 H 3.124942 8.495855 5.741646 8.693341 1.076915 45 H 9.011462 2.729678 11.279778 2.155525 9.532010 46 H 7.459838 4.019053 8.763169 2.137852 7.238982 47 H 10.810582 5.065863 13.112112 3.397103 10.963996 48 H 9.577537 5.880650 11.040678 3.397268 9.060381 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683063 4.930780 6.780131 6.161238 6.991067 34 H 6.904056 6.389472 8.132964 7.699838 8.489106 35 H 6.154069 4.566867 7.078237 5.745413 6.907992 36 H 7.641029 6.261825 8.679116 7.487950 8.616840 37 H 6.509843 5.479166 7.585266 6.717528 7.680372 38 H 6.877199 5.237889 7.731422 6.311378 7.489382 39 H 8.691701 6.901281 9.567395 7.968596 9.250520 40 H 11.114505 10.187374 12.340970 11.509886 12.527409 41 H 11.112885 9.373156 12.032943 10.440333 11.731628 42 H 9.171222 8.561759 10.321303 9.782284 10.604296 43 H 2.918823 4.306077 4.251700 5.305726 5.288016 44 H 9.808544 8.415111 10.570419 9.286711 10.334965 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761022 0.000000 33 H 8.306375 3.327117 0.000000 34 H 9.856651 2.570087 1.773805 0.000000 35 H 8.143568 3.051623 4.220261 4.676697 0.000000 36 H 9.884995 2.508027 4.710709 4.521315 1.771463 37 H 8.978676 2.481898 4.887172 4.824643 1.768657 38 H 8.657690 4.021543 2.529932 3.476782 3.440752 39 H 10.394502 4.259539 4.486746 4.652167 3.443396 40 H 13.879111 4.514130 6.118355 4.702430 6.482718 41 H 12.867570 5.747756 6.554959 6.208628 5.499044 42 H 11.900052 4.686926 3.637225 2.543453 6.701529 43 H 6.622181 5.159572 4.588959 5.145633 5.893025 44 H 11.350309 6.844938 4.764528 5.173377 7.097588 45 H 4.571779 6.839145 5.867988 6.892912 6.635769 46 H 4.588670 5.532928 4.465363 5.913535 3.687806 47 H 2.665194 8.940580 7.656421 8.957661 8.102577 48 H 2.666931 8.006112 6.663952 8.250442 5.947654 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922976 4.784950 0.000000 39 H 3.028806 4.587616 2.402014 0.000000 40 H 5.014971 6.205177 5.974227 4.938198 0.000000 41 H 4.424293 6.190689 4.727867 2.497203 4.284116 42 H 6.213510 6.991147 4.555048 5.339334 4.215656 43 H 6.831301 5.669610 6.558458 8.232415 9.326648 44 H 7.099118 8.263961 3.743660 4.595577 6.582382 45 H 7.974335 6.750565 7.385421 9.197524 11.157810 46 H 5.407410 4.835893 4.356388 5.888402 9.426284 47 H 9.672783 8.510441 8.749170 10.620545 13.244712 48 H 7.710289 7.103003 6.418264 7.943947 11.844275 41 42 43 44 45 41 H 0.000000 42 H 6.129910 0.000000 43 H 10.389995 7.450761 0.000000 44 H 5.499782 4.153195 9.282443 0.000000 45 H 11.556352 9.167815 2.261204 10.224057 0.000000 46 H 8.355388 8.021465 4.768567 7.681393 4.279781 47 H 13.081445 11.122946 4.704108 11.483413 2.451530 48 H 10.377534 10.221751 6.322811 9.308825 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891825 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3696599745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3298270348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000412 -0.000003504 -0.000002072 2 9 0.000000222 -0.000003814 -0.000001308 3 9 0.000000388 -0.000000420 -0.000001673 4 8 -0.000000040 0.000001370 0.000000530 5 7 -0.000000709 -0.000001918 0.000002732 6 7 0.000000239 0.000000213 -0.000001228 7 7 -0.000001172 -0.000000058 0.000004058 8 7 -0.000001411 -0.000002290 0.000004824 9 7 -0.000000195 0.000005645 0.000001931 10 6 0.000000086 -0.000000355 -0.000000254 11 6 0.000000549 -0.000000699 -0.000002088 12 6 -0.000000342 -0.000002007 0.000001249 13 6 0.000000138 -0.000000446 -0.000000673 14 6 0.000000933 0.000001077 -0.000003432 15 6 0.000000339 -0.000001015 -0.000001876 16 6 0.000000267 -0.000002074 -0.000001283 17 6 0.000000111 0.000001335 -0.000000428 18 6 0.000000372 -0.000000582 -0.000000931 19 6 0.000000160 -0.000002169 -0.000001597 20 6 0.000000303 0.000001332 -0.000000731 21 6 -0.000001046 -0.000003361 0.000003369 22 6 0.000000193 -0.000002504 -0.000001411 23 6 0.000000381 -0.000000386 -0.000001288 24 6 0.000000116 0.000000725 -0.000000411 25 6 -0.000001194 -0.000000901 0.000005023 26 6 0.000000111 0.000000123 -0.000000328 27 6 0.000000106 0.000002672 0.000000102 28 6 -0.000000039 0.000001351 0.000000224 29 6 0.000000066 0.000003958 0.000000722 30 6 0.000000015 0.000003295 0.000000842 31 6 -0.000000280 0.000004567 0.000001342 32 1 0.000000640 -0.000002008 -0.000002794 33 1 -0.000000518 -0.000001734 0.000001733 34 1 -0.000000350 -0.000003442 0.000000603 35 1 0.000000820 0.000002348 -0.000002805 36 1 0.000001008 0.000001361 -0.000003706 37 1 0.000001259 0.000000746 -0.000004820 38 1 -0.000000394 0.000001528 0.000001861 39 1 0.000000090 0.000002647 0.000000056 40 1 0.000000353 -0.000003514 -0.000001952 41 1 0.000000268 0.000002668 -0.000000578 42 1 -0.000000981 -0.000004698 0.000002850 43 1 0.000000173 -0.000003499 -0.000001339 44 1 -0.000001589 0.000000356 0.000006204 45 1 0.000000122 -0.000001394 -0.000000711 46 1 0.000000131 0.000003186 0.000000028 47 1 -0.000000071 0.000000833 0.000000342 48 1 -0.000000040 0.000005454 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001974 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 0.000000042 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= 2.55D-11 DEPred=-1.31D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.13671483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13761 D102 0.01256 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.638113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591606 2.605004 2 9 0 -3.552946 -0.920470 1.743591 3 9 0 -6.929920 -0.948427 -1.487242 4 8 0 -0.781895 0.294417 -1.226483 5 7 0 -2.161061 1.985835 0.795437 6 7 0 1.557125 -1.052894 0.243442 7 7 0 -1.950192 2.721891 -0.316270 8 7 0 -3.767425 3.465811 0.787339 9 7 0 8.635618 0.817384 -1.739858 10 6 0 -1.499675 -0.194219 -0.122504 11 6 0 -0.867838 -1.558418 0.270554 12 6 0 -1.360728 0.809225 1.041905 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773107 -2.485083 -0.938208 15 6 0 0.485780 -1.379686 0.890913 16 6 0 -3.928624 -0.755505 0.453830 17 6 0 -3.409838 -0.237380 -1.795166 18 6 0 2.648444 -0.944546 1.073025 19 6 0 -5.262025 -0.945833 0.152872 20 6 0 -4.739055 -0.419181 -2.150580 21 6 0 -3.254305 2.433108 1.428330 22 6 0 2.387836 -1.199240 2.391997 23 6 0 -5.642914 -0.770320 -1.165507 24 6 0 3.942552 -0.573192 0.491530 25 6 0 -2.938429 3.596718 -0.272030 26 6 0 5.117092 -0.566000 1.250331 27 6 0 4.007934 -0.215497 -0.858623 28 6 0 6.324078 -0.208060 0.682060 29 6 0 5.210735 0.143252 -1.437243 30 6 0 6.377871 0.149746 -0.668850 31 6 0 7.623601 0.518307 -1.260310 32 1 0 -1.528119 -1.995592 1.020881 33 1 0 -0.314396 1.100779 1.115783 34 1 0 -1.681958 0.381176 1.986604 35 1 0 -0.089569 -2.061799 -1.669583 36 1 0 -1.750881 -2.614194 -1.399430 37 1 0 -0.400399 -3.461561 -0.634113 38 1 0 -1.004129 1.236127 -1.314549 39 1 0 -2.679871 0.031773 -2.543813 40 1 0 -5.973355 -1.216781 0.917383 41 1 0 -5.075831 -0.292618 -3.168449 42 1 0 -3.625323 1.984698 2.334752 43 1 0 3.061756 -1.176693 3.230776 44 1 0 -3.056499 4.353977 -1.028577 45 1 0 5.093235 -0.849717 2.293127 46 1 0 3.098799 -0.222846 -1.441279 47 1 0 7.227962 -0.206435 1.273753 48 1 0 5.254349 0.419865 -2.480752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.532003 4.239813 6.277808 0.000000 5 N 4.945818 3.359010 6.046697 2.975089 0.000000 6 N 2.557870 5.327364 8.662339 3.073588 4.833578 7 N 5.861023 4.480920 6.296039 2.843596 1.349866 8 N 7.011083 4.494428 5.887325 4.798605 2.184217 9 N 9.332587 12.795141 15.667415 9.445983 11.151738 10 C 3.792993 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809154 12 C 3.549691 2.879241 6.364105 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410545 2.824994 14 C 3.953193 4.167440 6.369387 2.794423 4.992098 15 C 1.745063 4.153221 7.799630 2.982112 4.282711 16 C 5.203668 1.353452 3.579491 3.718561 3.279622 17 C 6.194919 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237585 9.914637 4.311611 5.638752 19 C 6.511301 2.334948 2.339200 4.848959 4.315500 20 C 7.345609 4.101550 2.349470 4.125808 4.594472 21 C 5.787856 3.381577 5.783208 4.211276 1.340071 22 C 1.711849 5.982560 10.096137 5.037023 5.778076 23 C 7.454662 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607282 11.057440 5.101442 6.625335 25 C 6.977952 4.984511 6.169853 4.057932 2.082963 26 C 4.699758 8.691290 12.360060 6.455461 7.725950 27 C 4.959937 8.027167 10.980392 4.830921 6.755610 28 C 6.070184 9.959417 13.450743 7.374949 8.764908 29 C 6.275320 9.383566 12.189741 5.998240 7.919808 30 C 6.752023 10.275522 13.378081 7.182905 8.855999 31 C 8.175698 11.662277 14.629005 8.408545 10.105412 32 H 2.792025 2.403772 6.047040 3.294182 4.037722 33 H 3.250912 3.868824 7.398659 2.520910 2.072708 34 H 3.180737 2.292146 6.432461 3.337900 2.055078 35 H 4.378752 4.994734 6.932766 2.495477 5.172112 36 H 4.823062 3.999340 5.441042 3.070645 5.113312 37 H 3.908743 4.695654 7.048285 3.821494 5.900650 38 H 5.136569 4.527648 6.317999 0.971577 2.520435 39 H 6.388161 4.477819 4.487767 2.325221 3.903603 40 H 6.927747 2.574645 2.601779 5.816454 4.980482 41 H 8.293887 5.180879 2.587313 4.749076 5.422142 42 H 5.646008 2.965587 5.842194 4.860507 2.124513 43 H 2.444681 6.784663 11.051941 6.066711 6.573452 44 H 7.932848 5.979228 6.582496 4.657577 3.120407 45 H 4.431690 8.663916 12.603857 6.943620 7.931471 46 H 4.881840 7.407819 10.055038 3.920903 6.127585 47 H 6.771004 10.814739 14.443659 8.405942 9.653424 48 H 7.094601 9.859514 12.301045 6.166455 8.256754 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004667 2.252489 0.000000 9 N 7.585280 10.849568 12.931990 0.000000 10 C 3.196133 2.957061 4.400719 10.313260 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553947 12 C 3.552308 2.418760 3.593668 10.376184 1.543390 13 C 4.629818 3.287484 4.147083 11.734628 1.526369 14 C 2.979505 5.374468 6.881613 10.003651 2.537978 15 C 1.293751 4.920791 6.448203 8.841262 2.524754 16 C 5.497832 4.074252 4.237538 12.850931 2.558710 17 C 5.430627 3.615935 4.528889 12.091674 2.539367 18 C 1.375108 6.043207 7.790779 6.845653 4.381686 19 C 6.820592 4.963923 4.700956 14.136330 3.846561 20 C 6.765710 4.583534 4.966749 13.437993 3.828483 21 C 6.058550 2.197211 1.319333 12.410409 3.519469 22 C 2.308199 6.444258 7.888274 7.757176 4.737670 23 C 7.342040 5.152954 5.027511 14.378009 4.311168 24 C 2.445797 6.799598 8.708891 5.379374 5.489854 25 C 6.488036 1.320565 1.351530 11.993239 4.057533 26 C 3.731522 7.950533 9.767524 4.820270 6.767903 27 C 2.814648 6.664957 8.758848 4.822746 5.556625 28 C 4.861067 8.834298 10.739965 3.501491 7.865026 29 C 4.195752 7.693168 9.828303 3.503691 6.846315 30 C 5.051555 8.723352 10.772363 2.586546 7.903957 31 C 6.444538 9.869372 11.943037 1.159134 9.221522 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983601 2.711939 4.198174 9.398816 2.148316 34 H 3.948016 3.294560 3.911826 10.978578 2.193774 35 H 2.718300 5.308207 7.079376 9.188227 2.805300 36 H 4.009937 5.448556 6.768669 10.943993 2.747712 37 H 3.225475 6.382630 7.832361 10.058909 3.485065 38 H 3.771866 2.024621 4.126164 9.658206 1.926766 39 H 5.186273 3.568068 4.906319 11.371183 2.703085 40 H 7.562353 5.763755 5.177809 14.987356 4.705402 41 H 7.497675 5.195364 5.611237 13.830286 4.698548 42 H 6.360684 3.221403 2.146714 12.972885 3.912054 43 H 3.347148 7.273247 8.611675 7.729908 5.745990 44 H 7.220652 2.096426 2.142850 12.235972 4.891907 45 H 4.092256 8.317163 9.970079 5.620736 7.052051 46 H 2.429819 5.952263 8.106661 5.641595 4.783926 47 H 5.825498 9.764312 11.602609 3.480166 8.838628 48 H 4.822833 7.867002 10.067304 3.484239 7.180200 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867703 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858302 4.479689 17 C 3.531870 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376087 5.854066 4.257384 2.213509 19 C 4.438242 4.369294 2.442852 4.869304 5.811213 20 C 4.705962 4.807706 2.431211 4.633200 6.121451 21 C 4.792489 2.524273 3.430215 5.995452 5.367909 22 C 3.902427 4.461884 6.132113 4.768146 2.429738 23 C 5.048240 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508063 6.981464 5.285539 3.572003 25 C 5.581861 3.462035 4.001979 6.490047 6.151605 26 C 6.145262 6.625469 8.270998 6.570162 4.715964 27 C 5.181856 5.786587 6.988447 5.292987 4.101436 28 C 7.329151 7.760193 9.367133 7.627591 5.958359 29 C 6.539213 7.055056 8.251941 6.554659 5.483142 30 C 7.503372 7.952830 9.363893 7.625704 6.284007 31 C 8.874732 9.279169 10.659616 8.923498 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616018 34 H 2.714709 1.085759 2.893525 4.194756 3.000044 35 H 2.150169 4.148588 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687512 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731805 39 H 3.705784 3.898967 2.123131 3.542355 4.879642 40 H 5.157655 5.039498 3.415598 5.665190 6.461243 41 H 5.579982 5.722161 3.413908 5.319239 6.970772 42 H 4.941488 2.860346 3.750647 6.231078 5.504990 43 H 4.934606 5.319153 7.125327 5.813647 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007644 45 H 6.334623 6.780212 8.538491 6.894195 4.845174 46 H 4.521983 5.207566 6.144332 4.512478 3.688531 47 H 8.268993 8.651642 10.348435 8.608259 6.854203 48 H 6.997461 7.504662 8.500755 6.866469 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188870 6.810083 4.132188 4.811303 22 C 6.622013 7.215991 1.368383 7.974851 8.487407 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873377 7.707100 1.466545 9.218339 9.076055 25 C 4.522080 4.152407 7.324302 5.120001 4.785253 26 C 9.082693 9.060441 2.503789 10.443886 10.427435 27 C 8.062450 7.476693 2.472041 9.353536 8.844233 28 C 10.269844 10.044234 3.769026 11.621623 11.421968 29 C 9.376130 8.636392 3.748345 10.648628 9.991172 30 C 10.406908 9.859903 4.259135 11.720183 11.229659 31 C 11.747969 11.072213 5.686526 13.045311 12.430074 32 H 2.760758 3.816057 4.307098 3.974605 4.780518 33 H 4.116627 4.454892 3.600500 5.440115 5.705876 34 H 2.947703 4.203566 4.620016 4.235611 5.206026 35 H 4.577513 3.790575 4.033220 5.596518 4.954521 36 H 3.410552 2.925404 5.315525 4.185833 3.783054 37 H 4.577634 4.560714 4.306405 5.530247 5.511777 38 H 3.955558 2.861758 4.878230 5.004394 4.169973 39 H 3.341415 1.079707 6.513498 3.859449 2.144349 40 H 2.146760 3.858597 8.627499 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079579 42 H 3.337450 4.694709 7.037938 4.003424 5.209341 43 H 7.533542 8.247662 2.209210 8.877619 9.507128 44 H 5.391191 4.668305 8.064580 5.860730 5.183910 45 H 9.207923 9.454700 2.733980 10.574561 10.798418 46 H 7.297934 6.518267 2.654316 8.542096 7.872332 47 H 11.200142 11.071677 4.642962 12.561961 12.449130 48 H 9.711862 8.716085 4.613208 10.926812 10.034000 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763969 8.793904 0.000000 24 C 7.855582 2.533940 9.729634 0.000000 25 C 2.084465 7.646395 5.213785 8.082021 0.000000 26 C 8.894190 3.025432 11.029767 1.398348 9.194413 27 C 8.061351 3.762844 9.671653 1.398261 7.945378 28 C 9.963840 4.404580 12.121821 2.416876 10.058860 29 C 9.225609 4.943089 10.895419 2.416971 8.927095 30 C 10.118830 5.206623 12.066170 2.792830 9.941455 31 C 11.367677 6.610791 13.329290 4.220242 11.045804 32 H 4.770651 4.224788 4.817999 5.677295 5.910543 33 H 3.242816 3.771056 6.090846 4.616651 3.878310 34 H 2.644687 4.384664 5.191427 5.897557 4.125513 35 H 6.310056 4.835077 5.723779 4.810859 6.487524 36 H 5.977606 5.788435 4.313063 6.336923 6.423140 37 H 6.866264 4.695710 5.916851 5.335820 7.509461 38 H 3.744255 5.583450 5.056320 5.568232 3.225020 39 H 4.676998 7.180478 3.364923 7.309978 4.235172 40 H 4.579955 8.490247 2.155679 9.945892 5.813368 41 H 5.646054 9.351301 2.135780 9.736806 5.299496 42 H 1.077185 6.804323 4.890052 8.198353 3.140979 43 H 7.494805 1.076210 9.760314 2.939980 8.429551 44 H 3.124942 8.495842 5.741664 8.693355 1.076915 45 H 9.011450 2.729676 11.279776 2.155525 9.531970 46 H 7.459938 4.019056 8.763180 2.137852 7.239084 47 H 10.810597 5.065862 13.112109 3.397103 10.963984 48 H 9.577644 5.880653 11.040686 3.397269 9.060489 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111395 8.060215 7.485265 8.364349 33 H 5.683073 4.930861 6.780156 6.161321 6.991123 34 H 6.904081 6.389539 8.132998 7.699907 8.489160 35 H 6.154075 4.566839 7.078238 5.745386 6.907979 36 H 7.641033 6.261802 8.679116 7.487926 8.616827 37 H 6.509848 5.479119 7.585261 6.717479 7.680344 38 H 6.877181 5.237924 7.731413 6.311415 7.489397 39 H 8.691691 6.901285 9.567386 7.968600 9.250518 40 H 11.114512 10.187389 12.340979 11.509901 12.527422 41 H 11.112877 9.373155 12.032934 10.440331 11.731622 42 H 9.171251 8.561840 10.321345 9.782372 10.604365 43 H 2.918821 4.306081 4.251699 5.305730 5.288019 44 H 9.808527 8.415176 10.570416 9.286785 10.335003 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306436 3.327107 0.000000 34 H 9.856708 2.570081 1.773806 0.000000 35 H 8.143552 3.051623 4.220273 4.676701 0.000000 36 H 9.884980 2.508026 4.710712 4.521307 1.771463 37 H 8.978644 2.481899 4.887175 4.824644 1.768657 38 H 8.657709 4.021543 2.529933 3.476781 3.440754 39 H 10.394500 4.259552 4.486746 4.652160 3.443398 40 H 13.879124 4.514131 6.118355 4.702423 6.482698 41 H 12.867562 5.747770 6.554957 6.208618 5.499037 42 H 11.900129 4.686921 3.637229 2.543453 6.701521 43 H 6.622183 5.159572 4.588951 5.145653 5.893028 44 H 11.350357 6.844943 4.764526 5.173377 7.097587 45 H 4.571778 6.839150 5.867968 6.892917 6.635787 46 H 4.588670 5.532922 4.465472 5.913617 3.687758 47 H 2.665194 8.940581 7.656431 8.957686 8.102584 48 H 2.666931 8.006106 6.664055 8.250523 5.947614 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028825 4.587628 2.402014 0.000000 40 H 5.014945 6.205160 5.974235 4.938198 0.000000 41 H 4.424301 6.190696 4.727872 2.497203 4.284116 42 H 6.213489 6.991139 4.555043 5.339306 4.215644 43 H 6.831302 5.669613 6.558437 8.232408 9.326662 44 H 7.099125 8.263965 3.743660 4.595567 6.582413 45 H 7.974351 6.750592 7.385385 9.197510 11.157814 46 H 5.407374 4.835823 4.356452 5.888416 9.426302 47 H 9.672789 8.510447 8.749150 10.620533 13.244719 48 H 7.710254 7.102938 6.418322 7.943956 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129874 0.000000 43 H 10.389995 7.450790 0.000000 44 H 5.499782 4.153195 9.282427 0.000000 45 H 11.556343 9.167818 2.261196 10.224007 0.000000 46 H 8.355391 8.021563 4.768573 7.681492 4.279781 47 H 13.081434 11.122975 4.704106 11.483389 2.451529 48 H 10.377533 10.221857 6.322816 9.308934 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3685347287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3287017966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3316 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2219 2024. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000213 -0.000003371 -0.000001994 2 9 0.000000124 -0.000003784 -0.000001447 3 9 0.000000459 -0.000000407 -0.000001627 4 8 -0.000000107 0.000001553 0.000000532 5 7 -0.000000810 -0.000002072 0.000003031 6 7 0.000000534 0.000000234 -0.000001136 7 7 -0.000000834 -0.000000316 0.000003572 8 7 -0.000001106 -0.000002765 0.000004842 9 7 -0.000000078 0.000005717 0.000001763 10 6 0.000000071 -0.000000390 -0.000000275 11 6 0.000000519 -0.000000736 -0.000002163 12 6 -0.000000416 -0.000002047 0.000001189 13 6 0.000000194 -0.000000301 -0.000000562 14 6 0.000000940 0.000001005 -0.000003479 15 6 0.000000511 -0.000001191 -0.000001740 16 6 0.000000136 -0.000002140 -0.000000954 17 6 0.000000107 0.000001299 -0.000000525 18 6 0.000000103 -0.000000471 -0.000001201 19 6 0.000000364 -0.000002128 -0.000001489 20 6 0.000000230 0.000001331 -0.000000745 21 6 -0.000001272 -0.000002906 0.000003472 22 6 0.000000362 -0.000002625 -0.000001541 23 6 0.000000257 -0.000000396 -0.000001466 24 6 0.000000093 0.000000739 -0.000000387 25 6 -0.000001658 -0.000000520 0.000005304 26 6 0.000000055 0.000000049 -0.000000364 27 6 0.000000148 0.000002738 0.000000128 28 6 0.000000043 0.000001369 0.000000131 29 6 0.000000081 0.000003970 0.000000815 30 6 0.000000057 0.000003345 0.000000627 31 6 -0.000000587 0.000004443 0.000001742 32 1 0.000000587 -0.000002033 -0.000002787 33 1 -0.000000491 -0.000001660 0.000001674 34 1 -0.000000292 -0.000003509 0.000000621 35 1 0.000000833 0.000002363 -0.000002787 36 1 0.000001001 0.000001354 -0.000003692 37 1 0.000001272 0.000000773 -0.000004811 38 1 -0.000000424 0.000001482 0.000001888 39 1 0.000000155 0.000002644 0.000000007 40 1 0.000000338 -0.000003489 -0.000001982 41 1 0.000000292 0.000002656 -0.000000580 42 1 -0.000000842 -0.000004652 0.000002672 43 1 0.000000201 -0.000003503 -0.000001279 44 1 -0.000001524 0.000000297 0.000006167 45 1 0.000000118 -0.000001449 -0.000000726 46 1 0.000000168 0.000003218 0.000000073 47 1 -0.000000075 0.000000801 0.000000330 48 1 -0.000000052 0.000005483 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006167 RMS 0.000001977 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 0.000000074 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= -2.68D-11 DEPred=-1.64D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-9.86334345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34929 0.65071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 -0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 -0.00000 0.00000 -0.00000 2.72913 R9 2.53237 0.00000 -0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 -0.00000 0.00000 2.44484 R11 2.59858 -0.00000 -0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 -0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 0.00000 2.93654 R17 2.91659 -0.00000 -0.00000 0.00000 -0.00000 2.91659 R18 2.88442 0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 -0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 -0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61208 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 -0.00000 0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 0.00000 2.61020 R44 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 -0.00000 -0.00000 0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 -0.00000 0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 0.00000 2.26976 A6 1.95538 -0.00000 -0.00000 0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 -0.00000 0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.89738 -0.00000 -0.00000 0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 -0.00000 0.00000 -0.00000 1.93023 A12 1.92126 0.00000 -0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 -0.00000 0.00000 -0.00000 1.91047 A14 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 -0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 0.00000 1.94658 A17 1.85426 0.00000 -0.00000 0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 0.00000 -0.00000 0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 -0.00000 0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 -0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 -0.00000 0.00000 1.88150 A24 1.88792 -0.00000 -0.00000 0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 -0.00000 0.00000 1.95355 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14005 0.00000 0.00000 -0.00000 0.00000 2.14005 A28 2.10964 -0.00000 -0.00000 0.00000 -0.00000 2.10964 A29 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 A30 1.91300 -0.00000 -0.00000 0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 -0.00000 0.00000 1.93029 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 -0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 0.00000 1.89595 A36 1.98655 0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 -0.00000 0.00000 2.11866 A38 2.17793 0.00000 -0.00000 0.00000 -0.00000 2.17793 A39 2.07512 0.00000 -0.00000 0.00000 -0.00000 2.07512 A40 2.04785 -0.00000 0.00000 -0.00000 0.00000 2.04785 A41 2.16018 -0.00000 -0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 -0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 0.00000 2.07265 A47 2.21102 -0.00000 -0.00000 0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 -0.00000 0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 0.00000 2.11429 A50 2.12426 -0.00000 -0.00000 0.00000 -0.00000 2.12426 A51 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 -0.00000 0.00000 -0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92739 0.00000 -0.00000 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2.10754 A73 2.07134 0.00000 -0.00000 0.00000 -0.00000 2.07134 A74 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 -0.00000 0.00000 -0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 0.00000 2.10154 A77 2.09034 0.00000 -0.00000 0.00000 -0.00000 2.09034 A78 2.09194 0.00000 -0.00000 0.00000 -0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 0.00000 2.10125 A80 2.08999 0.00000 -0.00000 0.00000 -0.00000 2.08999 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A83 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 0.00000 3.14169 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 0.00000 -0.00000 0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 -0.00001 0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 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3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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 0.000026 0.000004 NO Predicted change in Energy=-3.132466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591624 2.605003 2 9 0 -3.552941 -0.920447 1.743599 3 9 0 -6.929927 -0.948420 -1.487222 4 8 0 -0.781896 0.294399 -1.226497 5 7 0 -2.161045 1.985835 0.795420 6 7 0 1.557122 -1.052899 0.243443 7 7 0 -1.950184 2.721880 -0.316296 8 7 0 -3.767402 3.465819 0.787325 9 7 0 8.635605 0.817425 -1.739842 10 6 0 -1.499673 -0.194227 -0.122511 11 6 0 -0.867841 -1.558426 0.270553 12 6 0 -1.360714 0.809224 1.041890 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485097 -0.938205 15 6 0 0.485777 -1.379696 0.890913 16 6 0 -3.928623 -0.755493 0.453838 17 6 0 -3.409842 -0.237395 -1.795166 18 6 0 2.648440 -0.944555 1.073026 19 6 0 -5.262026 -0.945817 0.152887 20 6 0 -4.739062 -0.419192 -2.150573 21 6 0 -3.254280 2.433120 1.428321 22 6 0 2.387833 -1.199257 2.391997 23 6 0 -5.642919 -0.770315 -1.165493 24 6 0 3.942547 -0.573193 0.491534 25 6 0 -2.938417 3.596713 -0.272054 26 6 0 5.117093 -0.566035 1.250327 27 6 0 4.007922 -0.215455 -0.858608 28 6 0 6.324077 -0.208084 0.682060 29 6 0 5.210722 0.143305 -1.437225 30 6 0 6.377862 0.149766 -0.668840 31 6 0 7.623591 0.518339 -1.260296 32 1 0 -1.528125 -1.995595 1.020881 33 1 0 -0.314380 1.100775 1.115758 34 1 0 -1.681939 0.381183 1.986595 35 1 0 -0.089571 -2.061819 -1.669580 36 1 0 -1.750886 -2.614206 -1.399428 37 1 0 -0.400409 -3.461576 -0.634105 38 1 0 -1.004129 1.236110 -1.314569 39 1 0 -2.679876 0.031746 -2.543818 40 1 0 -5.973355 -1.216753 0.917403 41 1 0 -5.075840 -0.292639 -3.168442 42 1 0 -3.625290 1.984719 2.334751 43 1 0 3.061753 -1.176710 3.230776 44 1 0 -3.056491 4.353965 -1.028606 45 1 0 5.093241 -0.849788 2.293113 46 1 0 3.098783 -0.222780 -1.441257 47 1 0 7.227965 -0.206485 1.273746 48 1 0 5.254330 0.419951 -2.480724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945826 3.359002 6.046697 2.975090 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833565 7 N 5.861036 4.480909 6.296031 2.843594 1.349866 8 N 7.011088 4.494417 5.887329 4.798607 2.184217 9 N 9.332586 12.795125 15.667413 9.445973 11.151699 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128361 6.341196 2.383592 3.809154 12 C 3.549699 2.879239 6.364107 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824994 14 C 3.953189 4.167451 6.369393 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982116 4.282708 16 C 5.203665 1.353452 3.579491 3.718561 3.279618 17 C 6.194919 3.606923 3.604356 2.740856 3.635022 18 C 2.534962 6.237577 9.914636 4.311615 5.638741 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125808 4.594476 21 C 5.787858 3.381569 5.783216 4.211279 1.340071 22 C 1.711849 5.982553 10.096133 5.037032 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607272 11.057439 5.101442 6.625315 25 C 6.977962 4.984499 6.169847 4.057933 2.082963 26 C 4.699758 8.691283 12.360060 6.455469 7.725947 27 C 4.959936 8.027150 10.980389 4.830906 6.755563 28 C 6.070184 9.959408 13.450744 7.374953 8.764897 29 C 6.275319 9.383549 12.189738 5.998225 7.919758 30 C 6.752023 10.275508 13.378080 7.182899 8.855966 31 C 8.175697 11.662262 14.629004 8.408537 10.105375 32 H 2.792024 2.403777 6.047034 3.294182 4.037723 33 H 3.250928 3.868824 7.398659 2.520907 2.072708 34 H 3.180737 2.292146 6.432466 3.337899 2.055079 35 H 4.378748 4.994742 6.932776 2.495476 5.172111 36 H 4.823059 3.999355 5.441050 3.070640 5.113313 37 H 3.908735 4.695665 7.048288 3.821493 5.900650 38 H 5.136582 4.527645 6.317995 0.971577 2.520436 39 H 6.388162 4.477819 4.487767 2.325220 3.903609 40 H 6.927741 2.574646 2.601779 5.816454 4.980478 41 H 8.293885 5.180879 2.587313 4.749076 5.422148 42 H 5.646005 2.965583 5.842209 4.860510 2.124513 43 H 2.444682 6.784655 11.051936 6.066720 6.573452 44 H 7.932860 5.979215 6.582486 4.657576 3.120407 45 H 4.431690 8.663915 12.603858 6.943634 7.931488 46 H 4.881839 7.407798 10.055033 3.920875 6.127519 47 H 6.771005 10.814733 14.443661 8.405950 9.653423 48 H 7.094600 9.859493 12.301042 6.166432 8.256688 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004654 2.252489 0.000000 9 N 7.585279 10.849533 12.931943 0.000000 10 C 3.196128 2.957058 4.400720 10.313247 0.000000 11 C 2.477244 4.453862 5.823878 10.000092 1.553948 12 C 3.552293 2.418760 3.593668 10.376151 1.543390 13 C 4.629815 3.287478 4.147084 11.734619 1.526369 14 C 2.979509 5.374465 6.881615 10.003661 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074243 4.237533 12.850920 2.558710 17 C 5.430627 3.615933 4.528897 12.091671 2.539367 18 C 1.375108 6.043204 7.790767 6.845652 4.381683 19 C 6.820589 4.963913 4.700952 14.136322 3.846561 20 C 6.765710 4.583530 4.966758 13.437993 3.828483 21 C 6.058535 2.197211 1.319333 12.410362 3.519471 22 C 2.308199 6.444266 7.888271 7.757175 4.737672 23 C 7.342039 5.152946 5.027515 14.378006 4.311168 24 C 2.445796 6.799586 8.708870 5.379373 5.489847 25 C 6.488027 1.320565 1.351530 11.993199 4.057532 26 C 3.731520 7.950541 9.767521 4.820270 6.767903 27 C 2.814649 6.664913 8.758798 4.822745 5.556608 28 C 4.861066 8.834297 10.739953 3.501492 7.865023 29 C 4.195753 7.693121 9.828247 3.503690 6.846298 30 C 5.051554 8.723326 10.772326 2.586546 7.903946 31 C 6.444538 9.869341 11.942994 1.159134 9.221510 32 H 3.318408 4.921458 5.907280 10.901196 2.133795 33 H 2.983583 2.711940 4.198174 9.398776 2.148315 34 H 3.947998 3.294560 3.911826 10.978541 2.193775 35 H 2.718304 5.308205 7.079379 9.188236 2.805301 36 H 4.009940 5.448551 6.768673 10.944002 2.747712 37 H 3.225483 6.382628 7.832363 10.058929 3.485065 38 H 3.771865 2.024619 4.126166 9.658190 1.926766 39 H 5.186274 3.568070 4.906331 11.371182 2.703085 40 H 7.562351 5.763744 5.177802 14.987346 4.705402 41 H 7.497676 5.195362 5.611249 13.830288 4.698548 42 H 6.360667 3.221403 2.146714 12.972835 3.912057 43 H 3.347148 7.273256 8.611672 7.729906 5.745992 44 H 7.220645 2.096426 2.142850 12.235934 4.891905 45 H 4.092253 8.317191 9.970098 5.620736 7.052058 46 H 2.429822 5.952195 8.106592 5.641594 4.783900 47 H 5.825497 9.764322 11.602609 3.480167 8.838629 48 H 4.822834 7.866935 10.067230 3.484238 7.180177 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858311 4.479687 17 C 3.531868 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376074 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869313 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430219 5.995456 5.367905 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915216 5.508043 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001975 6.490046 6.151605 26 C 6.145261 6.625463 8.270998 6.570159 4.715963 27 C 5.181856 5.786546 6.988436 5.293004 4.101436 28 C 7.329150 7.760181 9.367131 7.627591 5.958359 29 C 6.539214 7.055014 8.251930 6.554677 5.483143 30 C 7.503372 7.952801 9.363886 7.625713 6.284007 31 C 8.874732 9.279138 10.659608 8.923508 7.692764 32 H 1.090909 2.809889 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157845 2.616017 34 H 2.714708 1.085759 2.893528 4.194756 3.000035 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164087 4.222812 2.687516 1.088777 3.431084 37 H 2.158443 4.687310 3.998956 1.088529 2.728595 38 H 3.215683 2.421215 2.687094 3.747318 3.731811 39 H 3.705780 3.898969 2.123131 3.542349 4.879642 40 H 5.157657 5.039497 3.415598 5.665201 6.461241 41 H 5.579979 5.722164 3.413909 5.319238 6.970771 42 H 4.941489 2.860346 3.750655 6.231084 5.504983 43 H 4.934606 5.319152 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785244 7.210739 7.007645 45 H 6.334620 6.780222 8.538496 6.894183 4.845171 46 H 4.521985 5.207510 6.144315 4.512506 3.688532 47 H 8.268992 8.651638 10.348436 8.608255 6.854202 48 H 6.997463 7.504609 8.500740 6.866494 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188881 6.810068 4.132190 4.811315 22 C 6.622009 7.215992 1.368383 7.974847 8.487407 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522071 4.152408 7.324297 5.119991 4.785253 26 C 9.082691 9.060444 2.503789 10.443884 10.427438 27 C 8.062438 7.476687 2.472041 9.353527 8.844230 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376118 8.636387 3.748345 10.648619 9.991169 30 C 10.406899 9.859902 4.259134 11.720176 11.229659 31 C 11.747959 11.072211 5.686526 13.045304 12.430074 32 H 2.760758 3.816051 4.307098 3.974602 4.780511 33 H 4.116627 4.454892 3.600487 5.440115 5.705877 34 H 2.947706 4.203570 4.619997 4.235615 5.206031 35 H 4.577523 3.790580 4.033221 5.596529 4.954527 36 H 3.410564 2.925401 5.315527 4.185846 3.783054 37 H 4.577641 4.560711 4.306410 5.530254 5.511776 38 H 3.955554 2.861756 4.878234 5.004389 4.169970 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337455 4.694723 7.037918 4.003433 5.209358 43 H 7.533537 8.247664 2.209210 8.877613 9.507127 44 H 5.391180 4.668304 8.064578 5.860716 5.183906 45 H 9.207924 9.454706 2.733980 10.574561 10.798423 46 H 7.297918 6.518256 2.654315 8.542084 7.872326 47 H 11.200140 11.071682 4.642962 12.561959 12.449135 48 H 9.711847 8.716076 4.613208 10.926801 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763976 8.793901 0.000000 24 C 7.855558 2.533940 9.729632 0.000000 25 C 2.084465 7.646399 5.213780 8.082007 0.000000 26 C 8.894183 3.025432 11.029767 1.398347 9.194419 27 C 8.061300 3.762843 9.671648 1.398261 7.945331 28 C 9.963824 4.404580 12.121821 2.416876 10.058857 29 C 9.225554 4.943087 10.895414 2.416971 8.927044 30 C 10.118791 5.206622 12.066167 2.792830 9.941425 31 C 11.367634 6.610790 13.329287 4.220241 11.045769 32 H 4.770653 4.224788 4.817994 5.677295 5.910542 33 H 3.242815 3.771059 6.090846 4.616628 3.878311 34 H 2.644687 4.384653 5.191432 5.897532 4.125514 35 H 6.310059 4.835075 5.723788 4.810863 6.487525 36 H 5.977613 5.788434 4.313071 6.336927 6.423139 37 H 6.866266 4.695708 5.916854 5.335830 7.509460 38 H 3.744257 5.583461 5.056316 5.568230 3.225020 39 H 4.677010 7.180481 3.364923 7.309980 4.235179 40 H 4.579954 8.490241 2.155678 9.945885 5.813356 41 H 5.646067 9.351302 2.135780 9.736809 5.299500 42 H 1.077184 6.804309 4.890066 8.198324 3.140979 43 H 7.494797 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495850 5.741655 8.693345 1.076915 45 H 9.011462 2.729678 11.279778 2.155525 9.531997 46 H 7.459872 4.019054 8.763172 2.137852 7.239015 47 H 10.810591 5.065863 13.112111 3.397103 10.963993 48 H 9.577574 5.880651 11.040680 3.397268 9.060416 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683068 4.930809 6.780142 6.161268 6.991088 34 H 6.904067 6.389497 8.132979 7.699864 8.489127 35 H 6.154070 4.566857 7.078236 5.745404 6.907987 36 H 7.641030 6.261817 8.679115 7.487942 8.616835 37 H 6.509844 5.479150 7.585263 6.717511 7.680362 38 H 6.877192 5.237900 7.731418 6.311389 7.489386 39 H 8.691697 6.901281 9.567392 7.968596 9.250519 40 H 11.114508 10.187379 12.340974 11.509891 12.527414 41 H 11.112882 9.373154 12.032939 10.440331 11.731625 42 H 9.171236 8.561789 10.321322 9.782316 10.604323 43 H 2.918822 4.306078 4.251700 5.305727 5.288017 44 H 9.808538 8.415131 10.570418 9.286735 10.334977 45 H 1.080966 3.393175 2.126555 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306398 3.327113 0.000000 34 H 9.856673 2.570085 1.773806 0.000000 35 H 8.143561 3.051623 4.220266 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521312 1.771463 37 H 8.978664 2.481899 4.887173 4.824643 1.768657 38 H 8.657695 4.021543 2.529932 3.476781 3.440753 39 H 10.394500 4.259545 4.486746 4.652164 3.443398 40 H 13.879115 4.514130 6.118355 4.702427 6.482710 41 H 12.867566 5.747762 6.554958 6.208624 5.499042 42 H 11.900082 4.686924 3.637227 2.543453 6.701525 43 H 6.622181 5.159572 4.588956 5.145642 5.893026 44 H 11.350324 6.844940 4.764527 5.173377 7.097587 45 H 4.571778 6.839147 5.867983 6.892917 6.635774 46 H 4.588670 5.532926 4.465401 5.913565 3.687790 47 H 2.665194 8.940580 7.656427 8.957673 8.102579 48 H 2.666931 8.006110 6.663989 8.250472 5.947640 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028814 4.587622 2.402014 0.000000 40 H 5.014960 6.205170 5.974231 4.938198 0.000000 41 H 4.424297 6.190693 4.727870 2.497203 4.284116 42 H 6.213501 6.991143 4.555045 5.339320 4.215650 43 H 6.831301 5.669611 6.558449 8.232413 9.326654 44 H 7.099121 8.263963 3.743660 4.595572 6.582396 45 H 7.974340 6.750573 7.385408 9.197519 11.157812 46 H 5.407398 4.835870 4.356408 5.888406 9.426290 47 H 9.672784 8.510441 8.749162 10.620541 13.244715 48 H 7.710277 7.102981 6.418282 7.943949 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129893 0.000000 43 H 10.389995 7.450775 0.000000 44 H 5.499782 4.153195 9.282436 0.000000 45 H 11.556349 9.167821 2.261201 10.224040 0.000000 46 H 8.355388 8.021499 4.768569 7.681424 4.279781 47 H 13.081441 11.122961 4.704108 11.483405 2.451530 48 H 10.377532 10.221788 6.322813 9.308860 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3692560083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3294230707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2766 2527. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000463 -0.000003442 -0.000002137 2 9 0.000000187 -0.000003798 -0.000001386 3 9 0.000000382 -0.000000419 -0.000001670 4 8 -0.000000100 0.000001487 0.000000538 5 7 -0.000000841 -0.000001843 0.000002743 6 7 0.000000188 0.000000201 -0.000001366 7 7 -0.000001084 -0.000000327 0.000004097 8 7 -0.000001522 -0.000002429 0.000004894 9 7 -0.000000308 0.000005618 0.000001933 10 6 0.000000000 -0.000000394 -0.000000181 11 6 0.000000499 -0.000000690 -0.000002128 12 6 -0.000000432 -0.000001928 0.000001230 13 6 0.000000096 -0.000000422 -0.000000608 14 6 0.000000927 0.000001052 -0.000003433 15 6 0.000000382 -0.000001103 -0.000001753 16 6 0.000000215 -0.000002065 -0.000001327 17 6 0.000000233 0.000001316 -0.000000303 18 6 0.000000233 -0.000000594 -0.000000887 19 6 0.000000333 -0.000002149 -0.000001539 20 6 0.000000245 0.000001340 -0.000000768 21 6 -0.000000847 -0.000003414 0.000003446 22 6 0.000000173 -0.000002568 -0.000001266 23 6 0.000000335 -0.000000418 -0.000001246 24 6 0.000000182 0.000000752 -0.000000414 25 6 -0.000001173 -0.000000722 0.000004982 26 6 0.000000209 0.000000104 -0.000000250 27 6 0.000000089 0.000002716 -0.000000014 28 6 -0.000000012 0.000001366 0.000000217 29 6 0.000000088 0.000003957 0.000000714 30 6 -0.000000043 0.000003285 0.000000804 31 6 -0.000000085 0.000004615 0.000001365 32 1 0.000000656 -0.000002013 -0.000002819 33 1 -0.000000554 -0.000001721 0.000001713 34 1 -0.000000299 -0.000003448 0.000000562 35 1 0.000000826 0.000002348 -0.000002801 36 1 0.000001023 0.000001357 -0.000003695 37 1 0.000001270 0.000000756 -0.000004824 38 1 -0.000000385 0.000001507 0.000001839 39 1 0.000000104 0.000002655 0.000000018 40 1 0.000000353 -0.000003504 -0.000001988 41 1 0.000000265 0.000002673 -0.000000622 42 1 -0.000000943 -0.000004651 0.000002749 43 1 0.000000176 -0.000003491 -0.000001345 44 1 -0.000001592 0.000000391 0.000006161 45 1 0.000000101 -0.000001399 -0.000000713 46 1 0.000000099 0.000003175 0.000000032 47 1 -0.000000071 0.000000836 0.000000341 48 1 -0.000000043 0.000005449 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001974 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 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= 5.00D-12 DEPred=-3.13D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.97316623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -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 0.000034 0.000004 NO Predicted change in Energy=-1.089836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591603 2.605003 2 9 0 -3.552947 -0.920474 1.743589 3 9 0 -6.929920 -0.948428 -1.487245 4 8 0 -0.781896 0.294421 -1.226482 5 7 0 -2.161064 1.985834 0.795441 6 7 0 1.557126 -1.052893 0.243441 7 7 0 -1.950196 2.721892 -0.316265 8 7 0 -3.767428 3.465810 0.787346 9 7 0 8.635621 0.817375 -1.739860 10 6 0 -1.499676 -0.194217 -0.122504 11 6 0 -0.867837 -1.558417 0.270552 12 6 0 -1.360730 0.809225 1.041907 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773106 -2.485079 -0.938211 15 6 0 0.485781 -1.379684 0.890912 16 6 0 -3.928625 -0.755507 0.453828 17 6 0 -3.409838 -0.237377 -1.795167 18 6 0 2.648444 -0.944545 1.073024 19 6 0 -5.262025 -0.945836 0.152870 20 6 0 -4.739055 -0.419178 -2.150582 21 6 0 -3.254307 2.433106 1.428336 22 6 0 2.387835 -1.199237 2.391996 23 6 0 -5.642914 -0.770320 -1.165509 24 6 0 3.942553 -0.573191 0.491529 25 6 0 -2.938433 3.596719 -0.272024 26 6 0 5.117091 -0.565987 1.250334 27 6 0 4.007938 -0.215511 -0.858627 28 6 0 6.324078 -0.208050 0.682063 29 6 0 5.210740 0.143235 -1.437248 30 6 0 6.377873 0.149741 -0.668852 31 6 0 7.623604 0.518300 -1.260312 32 1 0 -1.528118 -1.995592 1.020878 33 1 0 -0.314398 1.100779 1.115786 34 1 0 -1.681960 0.381174 1.986606 35 1 0 -0.089568 -2.061794 -1.669585 36 1 0 -1.750879 -2.614191 -1.399433 37 1 0 -0.400397 -3.461558 -0.634118 38 1 0 -1.004130 1.236132 -1.314545 39 1 0 -2.679871 0.031779 -2.543812 40 1 0 -5.973355 -1.216786 0.917380 41 1 0 -5.075830 -0.292614 -3.168450 42 1 0 -3.625324 1.984695 2.334757 43 1 0 3.061756 -1.176690 3.230776 44 1 0 -3.056504 4.353979 -1.028569 45 1 0 5.093232 -0.849691 2.293133 46 1 0 3.098805 -0.222870 -1.441286 47 1 0 7.227960 -0.206415 1.273759 48 1 0 5.254357 0.419836 -2.480759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.532001 4.239813 6.277808 0.000000 5 N 4.945815 3.359010 6.046697 2.975089 0.000000 6 N 2.557870 5.327365 8.662340 3.073589 4.833581 7 N 5.861020 4.480920 6.296038 2.843595 1.349866 8 N 7.011079 4.494430 5.887327 4.798606 2.184217 9 N 9.332587 12.795144 15.667416 9.445986 11.151747 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809154 12 C 3.549688 2.879241 6.364105 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824994 14 C 3.953195 4.167440 6.369387 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982111 4.282711 16 C 5.203667 1.353452 3.579491 3.718561 3.279623 17 C 6.194918 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237586 9.914638 4.311612 5.638753 19 C 6.511301 2.334947 2.339200 4.848959 4.315501 20 C 7.345608 4.101550 2.349470 4.125808 4.594472 21 C 5.787852 3.381579 5.783210 4.211277 1.340071 22 C 1.711849 5.982560 10.096137 5.037022 5.778075 23 C 7.454662 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607284 11.057441 5.101444 6.625339 25 C 6.977948 4.984511 6.169853 4.057932 2.082963 26 C 4.699758 8.691290 12.360059 6.455460 7.725947 27 C 4.959938 8.027171 10.980394 4.830927 6.755624 28 C 6.070184 9.959417 13.450744 7.374949 8.764908 29 C 6.275321 9.383571 12.189744 5.998247 7.919821 30 C 6.752024 10.275525 13.378083 7.182908 8.856006 31 C 8.175698 11.662280 14.629007 8.408549 10.105419 32 H 2.792025 2.403772 6.047040 3.294182 4.037722 33 H 3.250909 3.868824 7.398659 2.520910 2.072708 34 H 3.180734 2.292146 6.432461 3.337900 2.055078 35 H 4.378753 4.994733 6.932766 2.495477 5.172112 36 H 4.823063 3.999339 5.441042 3.070646 5.113312 37 H 3.908745 4.695654 7.048284 3.821494 5.900650 38 H 5.136566 4.527649 6.317999 0.971577 2.520435 39 H 6.388160 4.477818 4.487767 2.325221 3.903602 40 H 6.927746 2.574645 2.601779 5.816454 4.980483 41 H 8.293886 5.180879 2.587313 4.749076 5.422142 42 H 5.646005 2.965590 5.842197 4.860508 2.124513 43 H 2.444681 6.784663 11.051941 6.066710 6.573451 44 H 7.932845 5.979229 6.582496 4.657577 3.120407 45 H 4.431690 8.663914 12.603856 6.943616 7.931462 46 H 4.881841 7.407826 10.055042 3.920914 6.127605 47 H 6.771004 10.814738 14.443659 8.405940 9.653419 48 H 7.094602 9.859520 12.301049 6.166464 8.256773 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585280 10.849578 12.932000 0.000000 10 C 3.196135 2.957060 4.400720 10.313264 0.000000 11 C 2.477244 4.453863 5.823879 10.000093 1.553948 12 C 3.552311 2.418760 3.593668 10.376190 1.543390 13 C 4.629819 3.287483 4.147084 11.734631 1.526369 14 C 2.979504 5.374468 6.881613 10.003649 2.537978 15 C 1.293751 4.920791 6.448204 8.841262 2.524754 16 C 5.497833 4.074252 4.237540 12.850934 2.558710 17 C 5.430628 3.615934 4.528890 12.091677 2.539367 18 C 1.375108 6.043209 7.790781 6.845653 4.381687 19 C 6.820592 4.963922 4.700958 14.136332 3.846561 20 C 6.765710 4.583533 4.966751 13.437995 3.828483 21 C 6.058553 2.197211 1.319333 12.410417 3.519470 22 C 2.308199 6.444257 7.888273 7.757176 4.737670 23 C 7.342041 5.152953 5.027513 14.378011 4.311168 24 C 2.445797 6.799603 8.708895 5.379374 5.489855 25 C 6.488039 1.320565 1.351530 11.993250 4.057533 26 C 3.731523 7.950530 9.767520 4.820270 6.767902 27 C 2.814648 6.664972 8.758863 4.822746 5.556630 28 C 4.861067 8.834298 10.739964 3.501491 7.865026 29 C 4.195752 7.693184 9.828318 3.503690 6.846321 30 C 5.051555 8.723360 10.772371 2.586546 7.903960 31 C 6.444538 9.869381 11.943046 1.159134 9.221525 32 H 3.318407 4.921459 5.907281 10.901195 2.133795 33 H 2.983604 2.711939 4.198174 9.398823 2.148316 34 H 3.948019 3.294560 3.911826 10.978584 2.193774 35 H 2.718300 5.308207 7.079377 9.188225 2.805300 36 H 4.009936 5.448556 6.768670 10.943990 2.747712 37 H 3.225473 6.382630 7.832362 10.058904 3.485065 38 H 3.771868 2.024620 4.126165 9.658211 1.926766 39 H 5.186274 3.568067 4.906320 11.371185 2.703085 40 H 7.562354 5.763755 5.177812 14.987358 4.705402 41 H 7.497675 5.195363 5.611238 13.830287 4.698548 42 H 6.360687 3.221403 2.146714 12.972892 3.912055 43 H 3.347149 7.273245 8.611673 7.729909 5.745989 44 H 7.220655 2.096426 2.142850 12.235984 4.891907 45 H 4.092257 8.317153 9.970068 5.620735 7.052048 46 H 2.429818 5.952286 8.106684 5.641594 4.783935 47 H 5.825499 9.764308 11.602603 3.480166 8.838627 48 H 4.822832 7.867025 10.067327 3.484238 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858301 4.479689 17 C 3.531870 3.652835 1.392085 3.569158 4.867826 18 C 3.658556 4.376088 5.854067 4.257384 2.213509 19 C 4.438241 4.369294 2.442852 4.869304 5.811213 20 C 4.705962 4.807706 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430216 5.995453 5.367910 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048240 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508066 6.981466 5.285538 3.572003 25 C 5.581862 3.462035 4.001979 6.490047 6.151605 26 C 6.145263 6.625467 8.270997 6.570165 4.715965 27 C 5.181855 5.786597 6.988451 5.292982 4.101436 28 C 7.329152 7.760193 9.367133 7.627592 5.958360 29 C 6.539213 7.055067 8.251946 6.554654 5.483143 30 C 7.503373 7.952835 9.363895 7.625702 6.284008 31 C 8.874732 9.279176 10.659618 8.923495 7.692764 32 H 1.090909 2.809886 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893525 4.194756 3.000045 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731805 39 H 3.705784 3.898966 2.123131 3.542355 4.879642 40 H 5.157655 5.039498 3.415598 5.665189 6.461244 41 H 5.579982 5.722161 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750649 6.231080 5.504991 43 H 4.934606 5.319152 7.125326 5.813648 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007645 45 H 6.334624 6.780206 8.538489 6.894200 4.845175 46 H 4.521983 5.207582 6.144339 4.512468 3.688531 47 H 8.268994 8.651639 10.348434 8.608262 6.854204 48 H 6.997461 7.504676 8.500762 6.866461 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740132 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748247 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188871 6.810084 4.132190 4.811305 22 C 6.622013 7.215991 1.368383 7.974851 8.487407 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707101 1.466546 9.218340 9.076056 25 C 4.522080 4.152406 7.324304 5.120001 4.785253 26 C 9.082693 9.060440 2.503790 10.443886 10.427435 27 C 8.062454 7.476696 2.472042 9.353540 8.844236 28 C 10.269844 10.044234 3.769026 11.621624 11.421968 29 C 9.376134 8.636396 3.748345 10.648632 9.991175 30 C 10.406910 9.859905 4.259135 11.720185 11.229661 31 C 11.747972 11.072216 5.686527 13.045313 12.430076 32 H 2.760759 3.816058 4.307098 3.974605 4.780518 33 H 4.116628 4.454891 3.600502 5.440115 5.705876 34 H 2.947703 4.203566 4.620018 4.235611 5.206026 35 H 4.577513 3.790575 4.033220 5.596518 4.954520 36 H 3.410551 2.925405 5.315525 4.185832 3.783054 37 H 4.577633 4.560714 4.306405 5.530247 5.511778 38 H 3.955558 2.861758 4.878231 5.004394 4.169973 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337453 4.694711 7.037939 4.003427 5.209344 43 H 7.533542 8.247662 2.209210 8.877619 9.507128 44 H 5.391191 4.668304 8.064582 5.860730 5.183909 45 H 9.207921 9.454698 2.733981 10.574559 10.798417 46 H 7.297940 6.518272 2.654316 8.542101 7.872337 47 H 11.200141 11.071676 4.642962 12.561960 12.449129 48 H 9.711868 8.716091 4.613208 10.926817 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763970 8.793904 0.000000 24 C 7.855586 2.533940 9.729635 0.000000 25 C 2.084465 7.646393 5.213785 8.082025 0.000000 26 C 8.894187 3.025432 11.029767 1.398348 9.194410 27 C 8.061364 3.762845 9.671656 1.398261 7.945393 28 C 9.963839 4.404580 12.121821 2.416876 10.058860 29 C 9.225623 4.943090 10.895422 2.416971 8.927112 30 C 10.118836 5.206624 12.066171 2.792830 9.941463 31 C 11.367685 6.610791 13.329292 4.220242 11.045814 32 H 4.770652 4.224788 4.818000 5.677295 5.910544 33 H 3.242815 3.771055 6.090845 4.616655 3.878310 34 H 2.644687 4.384664 5.191427 5.897560 4.125513 35 H 6.310057 4.835078 5.723779 4.810858 6.487525 36 H 5.977607 5.788436 4.313063 6.336923 6.423141 37 H 6.866265 4.695711 5.916850 5.335818 7.509462 38 H 3.744255 5.583449 5.056320 5.568234 3.225020 39 H 4.676999 7.180477 3.364923 7.309978 4.235171 40 H 4.579958 8.490247 2.155678 9.945893 5.813369 41 H 5.646055 9.351301 2.135780 9.736807 5.299496 42 H 1.077185 6.804321 4.890055 8.198356 3.140979 43 H 7.494803 1.076210 9.760314 2.939980 8.429549 44 H 3.124942 8.495841 5.741664 8.693360 1.076915 45 H 9.011439 2.729675 11.279775 2.155525 9.531959 46 H 7.459958 4.019057 8.763184 2.137852 7.239107 47 H 10.810591 5.065862 13.112109 3.397103 10.963978 48 H 9.577664 5.880654 11.040691 3.397269 9.060513 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801120 6.111395 8.060216 7.485264 8.364349 33 H 5.683071 4.930874 6.780156 6.161333 6.991130 34 H 6.904080 6.389548 8.132998 7.699916 8.489165 35 H 6.154077 4.566834 7.078239 5.745381 6.907977 36 H 7.641035 6.261798 8.679117 7.487922 8.616826 37 H 6.509851 5.479110 7.585262 6.717471 7.680341 38 H 6.877179 5.237934 7.731412 6.311425 7.489401 39 H 8.691691 6.901289 9.567386 7.968604 9.250520 40 H 11.114512 10.187392 12.340979 11.509905 12.527424 41 H 11.112877 9.373157 12.032934 10.440333 11.731624 42 H 9.171248 8.561852 10.321343 9.782384 10.604371 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808523 8.415192 10.570415 9.286803 10.335012 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306443 3.327107 0.000000 34 H 9.856714 2.570081 1.773805 0.000000 35 H 8.143550 3.051623 4.220274 4.676701 0.000000 36 H 9.884978 2.508026 4.710712 4.521307 1.771462 37 H 8.978640 2.481899 4.887175 4.824644 1.768657 38 H 8.657714 4.021543 2.529933 3.476781 3.440754 39 H 10.394502 4.259552 4.486746 4.652160 3.443398 40 H 13.879126 4.514131 6.118355 4.702423 6.482698 41 H 12.867564 5.747771 6.554957 6.208618 5.499037 42 H 11.900136 4.686922 3.637228 2.543453 6.701522 43 H 6.622184 5.159572 4.588950 5.145653 5.893029 44 H 11.350368 6.844943 4.764526 5.173377 7.097587 45 H 4.571778 6.839152 5.867959 6.892911 6.635793 46 H 4.588670 5.532921 4.465492 5.913631 3.687748 47 H 2.665194 8.940582 7.656427 8.957683 8.102587 48 H 2.666931 8.006105 6.664072 8.250536 5.947606 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028826 4.587629 2.402014 0.000000 40 H 5.014944 6.205159 5.974236 4.938198 0.000000 41 H 4.424301 6.190697 4.727871 2.497203 4.284116 42 H 6.213491 6.991141 4.555043 5.339308 4.215648 43 H 6.831303 5.669614 6.558436 8.232408 9.326662 44 H 7.099126 8.263965 3.743660 4.595566 6.582413 45 H 7.974356 6.750600 7.385379 9.197508 11.157813 46 H 5.407366 4.835808 4.356469 5.888421 9.426306 47 H 9.672791 8.510451 8.749146 10.620532 13.244718 48 H 7.710248 7.102925 6.418337 7.943962 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129877 0.000000 43 H 10.389994 7.450788 0.000000 44 H 5.499781 4.153195 9.282425 0.000000 45 H 11.556342 9.167808 2.261194 10.223995 0.000000 46 H 8.355395 8.021581 4.768575 7.681517 4.279781 47 H 13.081433 11.122970 4.704105 11.483384 2.451529 48 H 10.377537 10.221874 6.322818 9.308960 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683528581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285199291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3110 589. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000240 -0.000003381 -0.000002060 2 9 0.000000138 -0.000003795 -0.000001428 3 9 0.000000426 -0.000000415 -0.000001635 4 8 -0.000000096 0.000001573 0.000000516 5 7 -0.000000776 -0.000001975 0.000002839 6 7 0.000000505 0.000000243 -0.000001172 7 7 -0.000000934 -0.000000327 0.000003740 8 7 -0.000001277 -0.000002641 0.000004814 9 7 -0.000000134 0.000005688 0.000001803 10 6 0.000000041 -0.000000366 -0.000000227 11 6 0.000000540 -0.000000733 -0.000002135 12 6 -0.000000419 -0.000002012 0.000001214 13 6 0.000000184 -0.000000323 -0.000000632 14 6 0.000000935 0.000001027 -0.000003471 15 6 0.000000428 -0.000001190 -0.000001683 16 6 0.000000205 -0.000002121 -0.000000987 17 6 0.000000130 0.000001305 -0.000000482 18 6 0.000000234 -0.000000487 -0.000001141 19 6 0.000000328 -0.000002149 -0.000001467 20 6 0.000000263 0.000001336 -0.000000759 21 6 -0.000001156 -0.000003085 0.000003516 22 6 0.000000324 -0.000002587 -0.000001561 23 6 0.000000270 -0.000000387 -0.000001488 24 6 0.000000099 0.000000737 -0.000000389 25 6 -0.000001435 -0.000000598 0.000005217 26 6 -0.000000043 0.000000054 -0.000000370 27 6 0.000000094 0.000002693 0.000000207 28 6 0.000000000 0.000001315 0.000000342 29 6 -0.000000105 0.000003955 0.000000704 30 6 -0.000000059 0.000003302 0.000000712 31 6 -0.000000195 0.000004570 0.000001523 32 1 0.000000593 -0.000002035 -0.000002790 33 1 -0.000000510 -0.000001687 0.000001681 34 1 -0.000000289 -0.000003486 0.000000609 35 1 0.000000831 0.000002357 -0.000002793 36 1 0.000001007 0.000001353 -0.000003692 37 1 0.000001273 0.000000773 -0.000004814 38 1 -0.000000415 0.000001462 0.000001874 39 1 0.000000127 0.000002651 0.000000023 40 1 0.000000322 -0.000003502 -0.000001968 41 1 0.000000290 0.000002659 -0.000000569 42 1 -0.000000898 -0.000004672 0.000002730 43 1 0.000000199 -0.000003499 -0.000001299 44 1 -0.000001547 0.000000311 0.000006179 45 1 0.000000125 -0.000001429 -0.000000738 46 1 0.000000179 0.000003209 0.000000062 47 1 -0.000000021 0.000000822 0.000000339 48 1 -0.000000022 0.000005484 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001975 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 0.000000044 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= -1.36D-11 DEPred=-1.09D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.85332842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 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0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.381655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591623 2.605002 2 9 0 -3.552940 -0.920444 1.743600 3 9 0 -6.929929 -0.948419 -1.487217 4 8 0 -0.781897 0.294398 -1.226500 5 7 0 -2.161043 1.985835 0.795418 6 7 0 1.557122 -1.052901 0.243443 7 7 0 -1.950186 2.721878 -0.316301 8 7 0 -3.767399 3.465820 0.787326 9 7 0 8.635605 0.817429 -1.739839 10 6 0 -1.499673 -0.194227 -0.122513 11 6 0 -0.867841 -1.558427 0.270551 12 6 0 -1.360712 0.809224 1.041887 13 6 0 -2.968095 -0.399482 -0.485018 14 6 0 -0.773112 -2.485098 -0.938207 15 6 0 0.485777 -1.379697 0.890912 16 6 0 -3.928623 -0.755491 0.453839 17 6 0 -3.409844 -0.237397 -1.795166 18 6 0 2.648439 -0.944556 1.073026 19 6 0 -5.262026 -0.945815 0.152889 20 6 0 -4.739064 -0.419194 -2.150572 21 6 0 -3.254275 2.433122 1.428322 22 6 0 2.387832 -1.199258 2.391996 23 6 0 -5.642920 -0.770315 -1.165490 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938418 3.596711 -0.272057 26 6 0 5.117092 -0.566039 1.250327 27 6 0 4.007921 -0.215451 -0.858606 28 6 0 6.324077 -0.208087 0.682061 29 6 0 5.210721 0.143310 -1.437222 30 6 0 6.377862 0.149768 -0.668837 31 6 0 7.623591 0.518342 -1.260293 32 1 0 -1.528125 -1.995595 1.020879 33 1 0 -0.314378 1.100775 1.115753 34 1 0 -1.681935 0.381184 1.986593 35 1 0 -0.089571 -2.061820 -1.669582 36 1 0 -1.750885 -2.614207 -1.399430 37 1 0 -0.400409 -3.461577 -0.634107 38 1 0 -1.004131 1.236108 -1.314572 39 1 0 -2.679878 0.031743 -2.543819 40 1 0 -5.973355 -1.216749 0.917406 41 1 0 -5.075843 -0.292642 -3.168440 42 1 0 -3.625282 1.984723 2.334754 43 1 0 3.061752 -1.176711 3.230776 44 1 0 -3.056495 4.353961 -1.028611 45 1 0 5.093240 -0.849796 2.293112 46 1 0 3.098782 -0.222773 -1.441255 47 1 0 7.227966 -0.206491 1.273747 48 1 0 5.254330 0.419960 -2.480721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945824 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327358 8.662340 3.073590 4.833564 7 N 5.861036 4.480906 6.296027 2.843593 1.349866 8 N 7.011085 4.494415 5.887330 4.798608 2.184217 9 N 9.332586 12.795123 15.667414 9.445974 11.151695 10 C 3.792997 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341196 2.383592 3.809154 12 C 3.549697 2.879239 6.364107 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167454 6.369394 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282708 16 C 5.203663 1.353452 3.579491 3.718560 3.279617 17 C 6.194918 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237576 9.914636 4.311617 5.638739 19 C 6.511294 2.334948 2.339200 4.848958 4.315496 20 C 7.345605 4.101551 2.349470 4.125807 4.594476 21 C 5.787855 3.381568 5.783219 4.211279 1.340071 22 C 1.711849 5.982551 10.096132 5.037034 5.778074 23 C 7.454657 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057440 5.101444 6.625313 25 C 6.977961 4.984495 6.169844 4.057932 2.082963 26 C 4.699758 8.691282 12.360060 6.455471 7.725947 27 C 4.959936 8.027149 10.980390 4.830906 6.755559 28 C 6.070184 9.959407 13.450745 7.374956 8.764896 29 C 6.275319 9.383547 12.189740 5.998226 7.919753 30 C 6.752023 10.275507 13.378081 7.182901 8.855963 31 C 8.175697 11.662260 14.629006 8.408539 10.105371 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250929 3.868824 7.398660 2.520906 2.072708 34 H 3.180733 2.292148 6.432468 3.337899 2.055079 35 H 4.378749 4.994745 6.932779 2.495476 5.172111 36 H 4.823059 3.999359 5.441052 3.070639 5.113313 37 H 3.908736 4.695668 7.048290 3.821493 5.900650 38 H 5.136583 4.527644 6.317994 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325220 3.903610 40 H 6.927739 2.574646 2.601778 5.816453 4.980477 41 H 8.293884 5.180879 2.587313 4.749075 5.422148 42 H 5.646000 2.965584 5.842215 4.860511 2.124513 43 H 2.444682 6.784653 11.051935 6.066722 6.573450 44 H 7.932860 5.979211 6.582480 4.657575 3.120406 45 H 4.431690 8.663913 12.603857 6.943637 7.931489 46 H 4.881839 7.407797 10.055034 3.920875 6.127513 47 H 6.771004 10.814731 14.443662 8.405952 9.653423 48 H 7.094600 9.859492 12.301044 6.166431 8.256682 6 7 8 9 10 6 N 0.000000 7 N 5.182999 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585279 10.849533 12.931939 0.000000 10 C 3.196129 2.957057 4.400720 10.313246 0.000000 11 C 2.477244 4.453861 5.823878 10.000092 1.553948 12 C 3.552292 2.418759 3.593668 10.376146 1.543390 13 C 4.629816 3.287474 4.147084 11.734619 1.526369 14 C 2.979509 5.374464 6.881616 10.003662 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074239 4.237532 12.850920 2.558710 17 C 5.430627 3.615930 4.528899 12.091673 2.539366 18 C 1.375108 6.043205 7.790766 6.845652 4.381683 19 C 6.820590 4.963909 4.700951 14.136322 3.846561 20 C 6.765711 4.583527 4.966760 13.437994 3.828483 21 C 6.058534 2.197211 1.319333 12.410356 3.519472 22 C 2.308199 6.444267 7.888269 7.757175 4.737672 23 C 7.342040 5.152942 5.027515 14.378007 4.311168 24 C 2.445796 6.799587 8.708868 5.379373 5.489847 25 C 6.488028 1.320565 1.351530 11.993198 4.057531 26 C 3.731520 7.950544 9.767520 4.820271 6.767904 27 C 2.814649 6.664911 8.758793 4.822745 5.556607 28 C 4.861066 8.834300 10.739952 3.501492 7.865024 29 C 4.195753 7.693119 9.828242 3.503690 6.846297 30 C 5.051554 8.723326 10.772323 2.586546 7.903946 31 C 6.444538 9.869341 11.942990 1.159134 9.221510 32 H 3.318408 4.921457 5.907280 10.901196 2.133795 33 H 2.983581 2.711940 4.198173 9.398770 2.148315 34 H 3.947994 3.294560 3.911826 10.978535 2.193775 35 H 2.718304 5.308203 7.079380 9.188237 2.805301 36 H 4.009940 5.448549 6.768675 10.944002 2.747713 37 H 3.225483 6.382626 7.832363 10.058931 3.485065 38 H 3.771868 2.024618 4.126166 9.658191 1.926766 39 H 5.186275 3.568068 4.906334 11.371185 2.703085 40 H 7.562351 5.763740 5.177800 14.987346 4.705402 41 H 7.497677 5.195359 5.611252 13.830291 4.698547 42 H 6.360664 3.221403 2.146713 12.972827 3.912058 43 H 3.347148 7.273257 8.611669 7.729906 5.745992 44 H 7.220647 2.096426 2.142850 12.235935 4.891904 45 H 4.092253 8.317196 9.970099 5.620737 7.052058 46 H 2.429822 5.952190 8.106586 5.641594 4.783898 47 H 5.825496 9.764326 11.602608 3.480167 8.838630 48 H 4.822835 7.866930 10.067224 3.484237 7.180176 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480401 0.000000 16 C 3.169651 3.064034 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376072 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869315 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792490 2.524273 3.430221 5.995457 5.367903 22 C 3.902427 4.461880 6.132112 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508041 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151605 26 C 6.145260 6.625462 8.270998 6.570158 4.715962 27 C 5.181857 5.786541 6.988436 5.293006 4.101437 28 C 7.329150 7.760179 9.367132 7.627591 5.958358 29 C 6.539214 7.055009 8.251930 6.554678 5.483143 30 C 7.503372 7.952797 9.363886 7.625714 6.284007 31 C 8.874732 9.279134 10.659608 8.923509 7.692764 32 H 1.090909 2.809890 2.624655 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616017 34 H 2.714708 1.085759 2.893529 4.194757 3.000032 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665203 6.461241 41 H 5.579978 5.722164 3.413909 5.319238 6.970771 42 H 4.941491 2.860346 3.750659 6.231087 5.504981 43 H 4.934606 5.319150 7.125325 5.813646 3.485945 44 H 6.436953 4.441599 4.785241 7.210738 7.007646 45 H 6.334619 6.780222 8.538496 6.894181 4.845171 46 H 4.521985 5.207504 6.144315 4.512509 3.688533 47 H 8.268991 8.651637 10.348437 8.608254 6.854202 48 H 6.997463 7.504603 8.500740 6.866496 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188884 6.810064 4.132191 4.811318 22 C 6.622008 7.215992 1.368383 7.974845 8.487406 23 C 2.358233 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707100 1.466545 9.218334 9.076056 25 C 4.522067 4.152407 7.324297 5.119987 4.785251 26 C 9.082690 9.060445 2.503789 10.443883 10.427439 27 C 8.062437 7.476688 2.472041 9.353527 8.844232 28 C 10.269839 10.044238 3.769025 11.621620 11.421973 29 C 9.376117 8.636388 3.748345 10.648619 9.991171 30 C 10.406898 9.859903 4.259134 11.720176 11.229661 31 C 11.747959 11.072213 5.686526 13.045304 12.430076 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454891 3.600485 5.440115 5.705876 34 H 2.947707 4.203572 4.619992 4.235617 5.206033 35 H 4.577525 3.790581 4.033221 5.596531 4.954529 36 H 3.410568 2.925402 5.315527 4.185850 3.783055 37 H 4.577643 4.560711 4.306410 5.530257 5.511777 38 H 3.955553 2.861755 4.878236 5.004388 4.169969 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337459 4.694728 7.037913 4.003438 5.209364 43 H 7.533535 8.247663 2.209210 8.877611 9.507127 44 H 5.391175 4.668301 8.064579 5.860711 5.183902 45 H 9.207923 9.454707 2.733979 10.574560 10.798424 46 H 7.297917 6.518257 2.654315 8.542084 7.872327 47 H 11.200140 11.071683 4.642961 12.561959 12.449136 48 H 9.711846 8.716078 4.613208 10.926801 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763979 8.793900 0.000000 24 C 7.855554 2.533939 9.729633 0.000000 25 C 2.084465 7.646400 5.213777 8.082007 0.000000 26 C 8.894180 3.025432 11.029768 1.398347 9.194422 27 C 8.061295 3.762842 9.671649 1.398261 7.945329 28 C 9.963820 4.404580 12.121822 2.416876 10.058859 29 C 9.225548 4.943087 10.895415 2.416971 8.927041 30 C 10.118787 5.206622 12.066168 2.792830 9.941425 31 C 11.367629 6.610789 13.329288 4.220241 11.045768 32 H 4.770654 4.224788 4.817993 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616624 3.878311 34 H 2.644687 4.384649 5.191434 5.897527 4.125514 35 H 6.310061 4.835075 5.723791 4.810863 6.487525 36 H 5.977616 5.788434 4.313073 6.336927 6.423138 37 H 6.866268 4.695708 5.916855 5.335831 7.509460 38 H 3.744257 5.583464 5.056315 5.568232 3.225019 39 H 4.677014 7.180482 3.364922 7.309981 4.235179 40 H 4.579955 8.490239 2.155678 9.945885 5.813351 41 H 5.646072 9.351302 2.135780 9.736810 5.299499 42 H 1.077184 6.804304 4.890072 8.198318 3.140979 43 H 7.494793 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495851 5.741649 8.693346 1.076915 45 H 9.011461 2.729677 11.279778 2.155525 9.532002 46 H 7.459865 4.019054 8.763173 2.137852 7.239010 47 H 10.810588 5.065863 13.112112 3.397103 10.963996 48 H 9.577567 5.880651 11.040681 3.397268 9.060412 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683067 4.930802 6.780140 6.161261 6.991084 34 H 6.904063 6.389491 8.132974 7.699857 8.489122 35 H 6.154069 4.566859 7.078236 5.745405 6.907988 36 H 7.641029 6.261819 8.679115 7.487943 8.616835 37 H 6.509843 5.479152 7.585262 6.717513 7.680363 38 H 6.877196 5.237900 7.731421 6.311390 7.489388 39 H 8.691699 6.901283 9.567394 7.968599 9.250521 40 H 11.114508 10.187379 12.340973 11.509891 12.527414 41 H 11.112884 9.373156 12.032941 10.440334 11.731628 42 H 9.171231 8.561782 10.321316 9.782309 10.604316 43 H 2.918822 4.306078 4.251699 5.305726 5.288016 44 H 9.808542 8.415130 10.570422 9.286733 10.334978 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306393 3.327115 0.000000 34 H 9.856667 2.570086 1.773806 0.000000 35 H 8.143562 3.051623 4.220264 4.676698 0.000000 36 H 9.884990 2.508026 4.710710 4.521313 1.771463 37 H 8.978665 2.481899 4.887173 4.824643 1.768657 38 H 8.657697 4.021543 2.529931 3.476781 3.440753 39 H 10.394503 4.259543 4.486745 4.652165 3.443398 40 H 13.879115 4.514131 6.118356 4.702429 6.482713 41 H 12.867569 5.747760 6.554957 6.208625 5.499044 42 H 11.900074 4.686925 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588956 5.145638 5.893026 44 H 11.350325 6.844939 4.764527 5.173377 7.097587 45 H 4.571779 6.839146 5.867984 6.892914 6.635772 46 H 4.588670 5.532926 4.465392 5.913557 3.687793 47 H 2.665194 8.940580 7.656426 8.957669 8.102578 48 H 2.666931 8.006110 6.663981 8.250464 5.947643 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028812 4.587621 2.402014 0.000000 40 H 5.014964 6.205172 5.974230 4.938198 0.000000 41 H 4.424297 6.190693 4.727868 2.497203 4.284116 42 H 6.213505 6.991146 4.555046 5.339325 4.215654 43 H 6.831301 5.669611 6.558452 8.232413 9.326652 44 H 7.099119 8.263961 3.743659 4.595570 6.582391 45 H 7.974338 6.750570 7.385413 9.197521 11.157811 46 H 5.407400 4.835874 4.356406 5.888407 9.426290 47 H 9.672783 8.510440 8.749166 10.620543 13.244714 48 H 7.710279 7.102984 6.418281 7.943951 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129899 0.000000 43 H 10.389995 7.450768 0.000000 44 H 5.499778 4.153195 9.282438 0.000000 45 H 11.556350 9.167817 2.261202 10.224046 0.000000 46 H 8.355390 8.021491 4.768569 7.681419 4.279781 47 H 13.081443 11.122956 4.704107 11.483410 2.451530 48 H 10.377535 10.221780 6.322812 9.308856 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693789617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295460221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3648 236. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000494 -0.000003594 -0.000002049 2 9 0.000000240 -0.000003788 -0.000001377 3 9 0.000000405 -0.000000414 -0.000001671 4 8 0.000000006 0.000001325 0.000000515 5 7 -0.000000923 -0.000001932 0.000002967 6 7 0.000000199 0.000000195 -0.000001308 7 7 -0.000001038 -0.000000208 0.000003996 8 7 -0.000001384 -0.000002485 0.000004891 9 7 -0.000000301 0.000005613 0.000001981 10 6 0.000000042 -0.000000382 -0.000000225 11 6 0.000000478 -0.000000694 -0.000002142 12 6 -0.000000394 -0.000001993 0.000001225 13 6 0.000000106 -0.000000469 -0.000000562 14 6 0.000000939 0.000001106 -0.000003424 15 6 0.000000422 -0.000000947 -0.000001890 16 6 0.000000166 -0.000002068 -0.000001342 17 6 0.000000191 0.000001321 -0.000000368 18 6 0.000000193 -0.000000680 -0.000000981 19 6 0.000000272 -0.000002143 -0.000001642 20 6 0.000000230 0.000001327 -0.000000748 21 6 -0.000000951 -0.000003277 0.000003301 22 6 0.000000174 -0.000002442 -0.000001241 23 6 0.000000361 -0.000000427 -0.000001128 24 6 0.000000168 0.000000741 -0.000000423 25 6 -0.000001327 -0.000000696 0.000005058 26 6 0.000000190 0.000000120 -0.000000262 27 6 0.000000092 0.000002683 0.000000040 28 6 -0.000000011 0.000001369 0.000000204 29 6 0.000000101 0.000003970 0.000000710 30 6 -0.000000027 0.000003289 0.000000863 31 6 -0.000000126 0.000004608 0.000001275 32 1 0.000000630 -0.000002016 -0.000002785 33 1 -0.000000488 -0.000001738 0.000001734 34 1 -0.000000342 -0.000003418 0.000000574 35 1 0.000000819 0.000002345 -0.000002796 36 1 0.000001006 0.000001363 -0.000003699 37 1 0.000001268 0.000000745 -0.000004817 38 1 -0.000000414 0.000001578 0.000001828 39 1 0.000000118 0.000002659 0.000000018 40 1 0.000000375 -0.000003498 -0.000001995 41 1 0.000000266 0.000002674 -0.000000629 42 1 -0.000000923 -0.000004664 0.000002743 43 1 0.000000155 -0.000003490 -0.000001342 44 1 -0.000001576 0.000000366 0.000006174 45 1 0.000000119 -0.000001397 -0.000000713 46 1 0.000000104 0.000003178 0.000000027 47 1 -0.000000070 0.000000831 0.000000336 48 1 -0.000000037 0.000005453 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001974 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 0.000000044 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.36D-11 DEPred=-1.38D-11 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.15562456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 -0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24988 A60 2.06791 0.00000 0.00000 0.00000 0.00000 2.06792 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A64 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A65 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A66 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 A67 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A68 2.15497 0.00000 0.00000 -0.00000 -0.00000 2.15497 A69 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A70 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A71 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 A72 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A73 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07134 A74 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A75 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00000 0.00000 -0.79458 D7 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D12 3.12678 -0.00000 0.00000 -0.00001 -0.00001 3.12677 D13 1.96304 -0.00000 0.00000 -0.00001 -0.00001 1.96303 D14 -2.24692 0.00000 0.00000 -0.00001 -0.00001 -2.24693 D15 -0.17737 -0.00000 0.00000 -0.00001 -0.00001 -0.17738 D16 -0.02223 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D17 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D18 -3.01438 -0.00000 0.00000 0.00000 0.00000 -3.01438 D19 0.13161 -0.00000 0.00000 0.00000 0.00000 0.13161 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12803 -0.00000 0.00000 0.00000 0.00000 3.12803 D22 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D23 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D24 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01792 0.00000 0.00000 0.00000 0.00000 0.01792 D27 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13920 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1.26301 -0.00000 0.00000 -0.00000 -0.00000 1.26300 D48 -3.03352 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D49 0.11021 -0.00000 0.00000 -0.00001 -0.00001 0.11021 D50 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D51 -1.94834 -0.00000 0.00000 -0.00001 -0.00001 -1.94835 D52 -0.92965 0.00000 0.00000 -0.00000 -0.00000 -0.92965 D53 2.21409 0.00000 0.00000 -0.00001 -0.00001 2.21409 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.96995 -0.00000 0.00000 -0.00000 -0.00000 -0.96995 D56 -3.06614 -0.00000 0.00000 -0.00000 -0.00000 -3.06615 D57 -1.03558 0.00000 0.00000 -0.00000 -0.00000 -1.03558 D58 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D59 1.05301 0.00000 0.00000 -0.00000 -0.00000 1.05301 D60 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D61 1.07496 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D62 -1.02124 -0.00000 0.00000 -0.00000 -0.00000 -1.02124 D63 1.85419 -0.00000 0.00000 -0.00001 -0.00001 1.85418 D64 -1.27729 -0.00000 0.00000 -0.00001 -0.00001 -1.27731 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3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00651 0.00000 0.00000 -0.00000 -0.00000 -0.00651 D85 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D86 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D87 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D88 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D89 -3.03547 -0.00000 0.00000 -0.00004 -0.00004 -3.03551 D90 0.10637 -0.00000 0.00000 -0.00004 -0.00004 0.10632 D91 0.11192 -0.00000 0.00000 -0.00004 -0.00004 0.11188 D92 -3.02943 -0.00000 0.00000 -0.00004 -0.00004 -3.02947 D93 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D94 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D95 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.365854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591604 2.605003 2 9 0 -3.552946 -0.920472 1.743589 3 9 0 -6.929919 -0.948428 -1.487245 4 8 0 -0.781895 0.294421 -1.226482 5 7 0 -2.161064 1.985834 0.795441 6 7 0 1.557126 -1.052893 0.243441 7 7 0 -1.950196 2.721892 -0.316265 8 7 0 -3.767429 3.465809 0.787346 9 7 0 8.635621 0.817375 -1.739860 10 6 0 -1.499676 -0.194217 -0.122504 11 6 0 -0.867837 -1.558417 0.270553 12 6 0 -1.360729 0.809225 1.041907 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773106 -2.485079 -0.938211 15 6 0 0.485781 -1.379684 0.890912 16 6 0 -3.928624 -0.755506 0.453828 17 6 0 -3.409838 -0.237378 -1.795167 18 6 0 2.648444 -0.944545 1.073024 19 6 0 -5.262024 -0.945835 0.152870 20 6 0 -4.739055 -0.419179 -2.150582 21 6 0 -3.254308 2.433106 1.428336 22 6 0 2.387835 -1.199237 2.391996 23 6 0 -5.642913 -0.770320 -1.165509 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938434 3.596719 -0.272024 26 6 0 5.117091 -0.565989 1.250333 27 6 0 4.007938 -0.215510 -0.858627 28 6 0 6.324078 -0.208051 0.682063 29 6 0 5.210740 0.143237 -1.437248 30 6 0 6.377873 0.149741 -0.668852 31 6 0 7.623604 0.518300 -1.260312 32 1 0 -1.528118 -1.995592 1.020878 33 1 0 -0.314398 1.100780 1.115786 34 1 0 -1.681960 0.381174 1.986606 35 1 0 -0.089568 -2.061794 -1.669585 36 1 0 -1.750880 -2.614191 -1.399433 37 1 0 -0.400398 -3.461558 -0.634117 38 1 0 -1.004130 1.236132 -1.314546 39 1 0 -2.679870 0.031777 -2.543813 40 1 0 -5.973355 -1.216784 0.917380 41 1 0 -5.075830 -0.292615 -3.168450 42 1 0 -3.625325 1.984693 2.334757 43 1 0 3.061756 -1.176689 3.230776 44 1 0 -3.056504 4.353979 -1.028569 45 1 0 5.093232 -0.849694 2.293132 46 1 0 3.098805 -0.222867 -1.441285 47 1 0 7.227960 -0.206417 1.273758 48 1 0 5.254356 0.419839 -2.480759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425032 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.532001 4.239813 6.277808 0.000000 5 N 4.945816 3.359008 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662340 3.073589 4.833581 7 N 5.861021 4.480918 6.296038 2.843596 1.349866 8 N 7.011080 4.494427 5.887325 4.798606 2.184217 9 N 9.332587 12.795144 15.667416 9.445986 11.151747 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128358 6.341197 2.383591 3.809154 12 C 3.549689 2.879240 6.364105 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953194 4.167440 6.369386 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982111 4.282712 16 C 5.203667 1.353452 3.579491 3.718561 3.279621 17 C 6.194918 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237586 9.914638 4.311611 5.638754 19 C 6.511301 2.334947 2.339200 4.848959 4.315500 20 C 7.345608 4.101550 2.349470 4.125809 4.594472 21 C 5.787853 3.381576 5.783209 4.211277 1.340071 22 C 1.711849 5.982560 10.096136 5.037022 5.778075 23 C 7.454662 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607284 11.057441 5.101443 6.625339 25 C 6.977949 4.984509 6.169853 4.057933 2.082963 26 C 4.699758 8.691290 12.360059 6.455460 7.725948 27 C 4.959938 8.027171 10.980394 4.830926 6.755623 28 C 6.070184 9.959417 13.450743 7.374949 8.764908 29 C 6.275321 9.383571 12.189743 5.998246 7.919821 30 C 6.752024 10.275524 13.378082 7.182908 8.856005 31 C 8.175698 11.662279 14.629006 8.408548 10.105419 32 H 2.792025 2.403772 6.047040 3.294182 4.037722 33 H 3.250910 3.868823 7.398659 2.520910 2.072708 34 H 3.180735 2.292145 6.432461 3.337900 2.055078 35 H 4.378753 4.994734 6.932765 2.495477 5.172112 36 H 4.823063 3.999339 5.441041 3.070646 5.113311 37 H 3.908744 4.695655 7.048284 3.821494 5.900650 38 H 5.136568 4.527648 6.317999 0.971577 2.520436 39 H 6.388160 4.477818 4.487767 2.325221 3.903603 40 H 6.927747 2.574645 2.601779 5.816454 4.980481 41 H 8.293886 5.180879 2.587313 4.749076 5.422142 42 H 5.646006 2.965587 5.842195 4.860508 2.124513 43 H 2.444681 6.784663 11.051941 6.066709 6.573451 44 H 7.932846 5.979227 6.582496 4.657577 3.120407 45 H 4.431690 8.663914 12.603855 6.943616 7.931463 46 H 4.881841 7.407825 10.055041 3.920913 6.127604 47 H 6.771004 10.814738 14.443659 8.405940 9.653420 48 H 7.094602 9.859520 12.301048 6.166463 8.256772 6 7 8 9 10 6 N 0.000000 7 N 5.183009 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585280 10.849577 12.932000 0.000000 10 C 3.196135 2.957061 4.400719 10.313263 0.000000 11 C 2.477244 4.453863 5.823878 10.000093 1.553948 12 C 3.552311 2.418760 3.593668 10.376190 1.543390 13 C 4.629819 3.287483 4.147083 11.734630 1.526369 14 C 2.979503 5.374468 6.881613 10.003649 2.537978 15 C 1.293751 4.920792 6.448204 8.841262 2.524754 16 C 5.497833 4.074251 4.237537 12.850933 2.558710 17 C 5.430628 3.615935 4.528889 12.091676 2.539367 18 C 1.375108 6.043209 7.790781 6.845653 4.381686 19 C 6.820592 4.963921 4.700955 14.136332 3.846561 20 C 6.765710 4.583533 4.966750 13.437995 3.828483 21 C 6.058553 2.197211 1.319333 12.410417 3.519469 22 C 2.308199 6.444257 7.888273 7.757176 4.737670 23 C 7.342040 5.152953 5.027512 14.378011 4.311168 24 C 2.445797 6.799603 8.708896 5.379374 5.489855 25 C 6.488039 1.320565 1.351530 11.993250 4.057533 26 C 3.731523 7.950531 9.767521 4.820270 6.767902 27 C 2.814648 6.664972 8.758862 4.822746 5.556630 28 C 4.861067 8.834299 10.739965 3.501491 7.865026 29 C 4.195752 7.693183 9.828318 3.503690 6.846320 30 C 5.051555 8.723360 10.772371 2.586546 7.903959 31 C 6.444538 9.869381 11.943046 1.159134 9.221524 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983604 2.711939 4.198174 9.398823 2.148316 34 H 3.948019 3.294560 3.911826 10.978583 2.193774 35 H 2.718299 5.308207 7.079376 9.188225 2.805300 36 H 4.009936 5.448556 6.768669 10.943990 2.747712 37 H 3.225473 6.382630 7.832361 10.058905 3.485065 38 H 3.771868 2.024621 4.126165 9.658211 1.926766 39 H 5.186274 3.568068 4.906320 11.371185 2.703085 40 H 7.562354 5.763754 5.177808 14.987358 4.705402 41 H 7.497675 5.195364 5.611238 13.830287 4.698548 42 H 6.360687 3.221403 2.146713 12.972892 3.912054 43 H 3.347149 7.273245 8.611673 7.729908 5.745989 44 H 7.220655 2.096426 2.142850 12.235984 4.891907 45 H 4.092257 8.317155 9.970070 5.620735 7.052048 46 H 2.429818 5.952284 8.106682 5.641594 4.783934 47 H 5.825499 9.764309 11.602605 3.480166 8.838627 48 H 4.822832 7.867023 10.067326 3.484239 7.180207 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858302 4.479689 17 C 3.531870 3.652836 1.392085 3.569158 4.867826 18 C 3.658556 4.376088 5.854066 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869304 5.811213 20 C 4.705962 4.807706 2.431211 4.633199 6.121451 21 C 4.792489 2.524273 3.430215 5.995452 5.367910 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508066 6.981465 5.285538 3.572003 25 C 5.581862 3.462035 4.001979 6.490047 6.151606 26 C 6.145263 6.625467 8.270997 6.570164 4.715964 27 C 5.181855 5.786596 6.988451 5.292982 4.101436 28 C 7.329152 7.760193 9.367133 7.627592 5.958360 29 C 6.539213 7.055066 8.251945 6.554655 5.483143 30 C 7.503373 7.952835 9.363895 7.625702 6.284008 31 C 8.874732 9.279175 10.659618 8.923496 7.692764 32 H 1.090909 2.809886 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893525 4.194756 3.000045 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731805 39 H 3.705784 3.898967 2.123131 3.542354 4.879642 40 H 5.157655 5.039497 3.415598 5.665190 6.461244 41 H 5.579982 5.722161 3.413909 5.319238 6.970771 42 H 4.941488 2.860346 3.750648 6.231078 5.504991 43 H 4.934606 5.319152 7.125326 5.813648 3.485945 44 H 6.436956 4.441599 4.785249 7.210741 7.007645 45 H 6.334624 6.780206 8.538489 6.894200 4.845175 46 H 4.521983 5.207581 6.144338 4.512469 3.688531 47 H 8.268994 8.651640 10.348434 8.608262 6.854204 48 H 6.997461 7.504675 8.500761 6.866462 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740132 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188871 6.810085 4.132188 4.811304 22 C 6.622013 7.215990 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707100 1.466546 9.218340 9.076055 25 C 4.522079 4.152407 7.324304 5.120000 4.785253 26 C 9.082693 9.060440 2.503790 10.443886 10.427435 27 C 8.062453 7.476695 2.472042 9.353539 8.844236 28 C 10.269844 10.044234 3.769026 11.621624 11.421968 29 C 9.376134 8.636396 3.748345 10.648631 9.991175 30 C 10.406910 9.859905 4.259135 11.720184 11.229660 31 C 11.747972 11.072215 5.686526 13.045313 12.430075 32 H 2.760759 3.816057 4.307098 3.974605 4.780518 33 H 4.116627 4.454892 3.600502 5.440115 5.705876 34 H 2.947702 4.203566 4.620018 4.235611 5.206026 35 H 4.577513 3.790574 4.033219 5.596518 4.954520 36 H 3.410551 2.925403 5.315525 4.185833 3.783053 37 H 4.577634 4.560713 4.306405 5.530247 5.511777 38 H 3.955558 2.861758 4.878231 5.004393 4.169973 39 H 3.341415 1.079707 6.513497 3.859448 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337450 4.694710 7.037939 4.003425 5.209343 43 H 7.533541 8.247662 2.209210 8.877619 9.507127 44 H 5.391190 4.668305 8.064582 5.860729 5.183910 45 H 9.207921 9.454698 2.733981 10.574559 10.798417 46 H 7.297939 6.518272 2.654316 8.542100 7.872336 47 H 11.200141 11.071676 4.642962 12.561960 12.449129 48 H 9.711867 8.716090 4.613208 10.926817 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763969 8.793903 0.000000 24 C 7.855586 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213785 8.082026 0.000000 26 C 8.894188 3.025431 11.029766 1.398348 9.194411 27 C 8.061363 3.762845 9.671655 1.398261 7.945393 28 C 9.963840 4.404580 12.121821 2.416876 10.058860 29 C 9.225622 4.943089 10.895422 2.416971 8.927111 30 C 10.118837 5.206624 12.066171 2.792830 9.941463 31 C 11.367685 6.610791 13.329291 4.220241 11.045814 32 H 4.770651 4.224788 4.818000 5.677295 5.910543 33 H 3.242815 3.771055 6.090845 4.616655 3.878310 34 H 2.644687 4.384664 5.191427 5.897560 4.125513 35 H 6.310057 4.835077 5.723778 4.810858 6.487525 36 H 5.977606 5.788436 4.313062 6.336922 6.423140 37 H 6.866264 4.695711 5.916850 5.335818 7.509461 38 H 3.744255 5.583449 5.056320 5.568234 3.225020 39 H 4.676999 7.180477 3.364923 7.309978 4.235173 40 H 4.579955 8.490247 2.155678 9.945893 5.813367 41 H 5.646055 9.351301 2.135780 9.736806 5.299497 42 H 1.077184 6.804322 4.890053 8.198356 3.140979 43 H 7.494803 1.076210 9.760313 2.939980 8.429549 44 H 3.124942 8.495841 5.741663 8.693360 1.076915 45 H 9.011441 2.729675 11.279775 2.155525 9.531960 46 H 7.459957 4.019057 8.763184 2.137852 7.239106 47 H 10.810593 5.065862 13.112109 3.397103 10.963980 48 H 9.577663 5.880653 11.040690 3.397268 9.060512 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683071 4.930873 6.780156 6.161332 6.991130 34 H 6.904080 6.389548 8.132998 7.699916 8.489165 35 H 6.154077 4.566834 7.078239 5.745381 6.907977 36 H 7.641035 6.261798 8.679117 7.487922 8.616826 37 H 6.509851 5.479111 7.585262 6.717472 7.680341 38 H 6.877179 5.237933 7.731412 6.311425 7.489401 39 H 8.691690 6.901288 9.567386 7.968603 9.250519 40 H 11.114512 10.187392 12.340979 11.509904 12.527424 41 H 11.112877 9.373156 12.032934 10.440333 11.731623 42 H 9.171249 8.561851 10.321344 9.782384 10.604371 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808524 8.415192 10.570416 9.286802 10.335013 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306443 3.327107 0.000000 34 H 9.856713 2.570080 1.773806 0.000000 35 H 8.143550 3.051623 4.220274 4.676701 0.000000 36 H 9.884978 2.508026 4.710712 4.521307 1.771463 37 H 8.978641 2.481899 4.887176 4.824643 1.768657 38 H 8.657714 4.021543 2.529934 3.476781 3.440754 39 H 10.394501 4.259552 4.486746 4.652160 3.443397 40 H 13.879126 4.514131 6.118354 4.702423 6.482698 41 H 12.867564 5.747770 6.554957 6.208619 5.499036 42 H 11.900136 4.686921 3.637229 2.543453 6.701521 43 H 6.622183 5.159573 4.588950 5.145652 5.893029 44 H 11.350368 6.844943 4.764526 5.173377 7.097588 45 H 4.571778 6.839151 5.867960 6.892911 6.635792 46 H 4.588670 5.532921 4.465491 5.913629 3.687749 47 H 2.665194 8.940582 7.656427 8.957683 8.102587 48 H 2.666931 8.006106 6.664070 8.250534 5.947607 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028824 4.587627 2.402014 0.000000 40 H 5.014944 6.205160 5.974235 4.938198 0.000000 41 H 4.424300 6.190695 4.727871 2.497203 4.284116 42 H 6.213490 6.991139 4.555043 5.339308 4.215644 43 H 6.831303 5.669614 6.558436 8.232407 9.326662 44 H 7.099125 8.263965 3.743661 4.595568 6.582411 45 H 7.974356 6.750599 7.385380 9.197508 11.157813 46 H 5.407367 4.835809 4.356468 5.888420 9.426306 47 H 9.672791 8.510451 8.749147 10.620532 13.244718 48 H 7.710248 7.102927 6.418336 7.943961 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129876 0.000000 43 H 10.389994 7.450788 0.000000 44 H 5.499782 4.153195 9.282425 0.000000 45 H 11.556342 9.167809 2.261194 10.223997 0.000000 46 H 8.355394 8.021580 4.768574 7.681516 4.279781 47 H 13.081433 11.122971 4.704105 11.483385 2.451529 48 H 10.377536 10.221873 6.322817 9.308959 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3684104330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285775022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3573. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3573. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 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 0.000000244 -0.000003252 -0.000002112 2 9 0.000000121 -0.000003810 -0.000001396 3 9 0.000000406 -0.000000419 -0.000001642 4 8 -0.000000139 0.000001611 0.000000546 5 7 -0.000000669 -0.000001921 0.000002708 6 7 0.000000453 0.000000262 -0.000001186 7 7 -0.000000999 -0.000000298 0.000003849 8 7 -0.000001325 -0.000002461 0.000004849 9 7 -0.000000144 0.000005685 0.000001798 10 6 0.000000026 -0.000000365 -0.000000201 11 6 0.000000558 -0.000000722 -0.000002130 12 6 -0.000000396 -0.000001990 0.000001224 13 6 0.000000180 -0.000000319 -0.000000678 14 6 0.000000923 0.000000998 -0.000003474 15 6 0.000000366 -0.000001297 -0.000001667 16 6 0.000000250 -0.000002117 -0.000001035 17 6 0.000000129 0.000001306 -0.000000453 18 6 0.000000281 -0.000000420 -0.000001034 19 6 0.000000311 -0.000002156 -0.000001443 20 6 0.000000280 0.000001341 -0.000000757 21 6 -0.000001129 -0.000003210 0.000003517 22 6 0.000000330 -0.000002696 -0.000001563 23 6 0.000000287 -0.000000373 -0.000001528 24 6 0.000000108 0.000000746 -0.000000375 25 6 -0.000001369 -0.000000749 0.000005124 26 6 -0.000000010 0.000000051 -0.000000370 27 6 0.000000101 0.000002709 0.000000182 28 6 -0.000000010 0.000001311 0.000000354 29 6 -0.000000095 0.000003953 0.000000689 30 6 -0.000000071 0.000003291 0.000000714 31 6 -0.000000171 0.000004582 0.000001529 32 1 0.000000619 -0.000002018 -0.000002810 33 1 -0.000000561 -0.000001683 0.000001678 34 1 -0.000000270 -0.000003497 0.000000605 35 1 0.000000833 0.000002357 -0.000002800 36 1 0.000001017 0.000001348 -0.000003693 37 1 0.000001275 0.000000767 -0.000004821 38 1 -0.000000402 0.000001431 0.000001891 39 1 0.000000111 0.000002641 0.000000035 40 1 0.000000311 -0.000003507 -0.000001954 41 1 0.000000290 0.000002657 -0.000000559 42 1 -0.000000925 -0.000004680 0.000002780 43 1 0.000000199 -0.000003509 -0.000001315 44 1 -0.000001559 0.000000334 0.000006179 45 1 0.000000123 -0.000001430 -0.000000737 46 1 0.000000165 0.000003211 0.000000050 47 1 -0.000000029 0.000000822 0.000000335 48 1 -0.000000024 0.000005486 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000049 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= 9.55D-12 DEPred=-1.37D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.21885904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.673903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735225 -1.591624 2.605002 2 9 0 -3.552939 -0.920442 1.743601 3 9 0 -6.929930 -0.948418 -1.487215 4 8 0 -0.781898 0.294395 -1.226502 5 7 0 -2.161040 1.985835 0.795416 6 7 0 1.557121 -1.052901 0.243443 7 7 0 -1.950185 2.721876 -0.316305 8 7 0 -3.767395 3.465822 0.787325 9 7 0 8.635603 0.817434 -1.739837 10 6 0 -1.499673 -0.194229 -0.122514 11 6 0 -0.867841 -1.558429 0.270551 12 6 0 -1.360710 0.809224 1.041885 13 6 0 -2.968095 -0.399482 -0.485018 14 6 0 -0.773113 -2.485100 -0.938207 15 6 0 0.485777 -1.379699 0.890912 16 6 0 -3.928623 -0.755491 0.453840 17 6 0 -3.409845 -0.237398 -1.795166 18 6 0 2.648439 -0.944557 1.073026 19 6 0 -5.262026 -0.945813 0.152891 20 6 0 -4.739065 -0.419195 -2.150571 21 6 0 -3.254271 2.433124 1.428322 22 6 0 2.387831 -1.199260 2.391996 23 6 0 -5.642921 -0.770314 -1.165489 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938416 3.596710 -0.272060 26 6 0 5.117092 -0.566043 1.250327 27 6 0 4.007920 -0.215446 -0.858604 28 6 0 6.324077 -0.208090 0.682061 29 6 0 5.210720 0.143316 -1.437220 30 6 0 6.377861 0.149770 -0.668836 31 6 0 7.623589 0.518346 -1.260291 32 1 0 -1.528126 -1.995596 1.020879 33 1 0 -0.314376 1.100774 1.115749 34 1 0 -1.681932 0.381185 1.986592 35 1 0 -0.089571 -2.061823 -1.669582 36 1 0 -1.750886 -2.614209 -1.399430 37 1 0 -0.400410 -3.461579 -0.634106 38 1 0 -1.004131 1.236105 -1.314575 39 1 0 -2.679879 0.031741 -2.543819 40 1 0 -5.973355 -1.216746 0.917409 41 1 0 -5.075844 -0.292643 -3.168439 42 1 0 -3.625277 1.984727 2.334755 43 1 0 3.061751 -1.176713 3.230776 44 1 0 -3.056494 4.353960 -1.028615 45 1 0 5.093241 -0.849804 2.293111 46 1 0 3.098780 -0.222765 -1.441253 47 1 0 7.227966 -0.206497 1.273747 48 1 0 5.254328 0.419970 -2.480717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425025 0.000000 3 F 8.712896 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945824 3.359001 6.046698 2.975089 0.000000 6 N 2.557870 5.327358 8.662340 3.073590 4.833562 7 N 5.861036 4.480905 6.296026 2.843592 1.349866 8 N 7.011084 4.494415 5.887332 4.798608 2.184217 9 N 9.332586 12.795121 15.667415 9.445973 11.151690 10 C 3.792997 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549697 2.879240 6.364108 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167455 6.369396 2.794420 4.992098 15 C 1.745062 4.153218 7.799628 2.982119 4.282707 16 C 5.203662 1.353452 3.579491 3.718560 3.279617 17 C 6.194918 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237575 9.914636 4.311617 5.638737 19 C 6.511294 2.334948 2.339200 4.848958 4.315497 20 C 7.345605 4.101551 2.349470 4.125807 4.594477 21 C 5.787853 3.381569 5.783221 4.211280 1.340071 22 C 1.711849 5.982551 10.096132 5.037035 5.778074 23 C 7.454656 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607269 11.057440 5.101444 6.625310 25 C 6.977960 4.984495 6.169843 4.057932 2.082963 26 C 4.699758 8.691281 12.360060 6.455472 7.725946 27 C 4.959936 8.027147 10.980390 4.830905 6.755553 28 C 6.070184 9.959406 13.450745 7.374956 8.764894 29 C 6.275319 9.383545 12.189740 5.998224 7.919747 30 C 6.752022 10.275505 13.378081 7.182900 8.855959 31 C 8.175697 11.662258 14.629006 8.408538 10.105367 32 H 2.792024 2.403779 6.047033 3.294182 4.037723 33 H 3.250930 3.868825 7.398660 2.520905 2.072708 34 H 3.180731 2.292149 6.432470 3.337899 2.055079 35 H 4.378749 4.994746 6.932780 2.495476 5.172111 36 H 4.823059 3.999361 5.441054 3.070638 5.113314 37 H 3.908736 4.695669 7.048291 3.821493 5.900650 38 H 5.136584 4.527644 6.317993 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325219 3.903610 40 H 6.927738 2.574646 2.601778 5.816453 4.980477 41 H 8.293883 5.180879 2.587313 4.749075 5.422148 42 H 5.645998 2.965587 5.842219 4.860512 2.124513 43 H 2.444682 6.784652 11.051934 6.066723 6.573450 44 H 7.932860 5.979210 6.582479 4.657575 3.120406 45 H 4.431690 8.663913 12.603858 6.943639 7.931490 46 H 4.881838 7.407794 10.055034 3.920871 6.127505 47 H 6.771005 10.814731 14.443662 8.405953 9.653422 48 H 7.094600 9.859489 12.301044 6.166429 8.256674 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004652 2.252489 0.000000 9 N 7.585279 10.849528 12.931933 0.000000 10 C 3.196128 2.957056 4.400721 10.313245 0.000000 11 C 2.477244 4.453861 5.823879 10.000092 1.553948 12 C 3.552289 2.418759 3.593668 10.376142 1.543390 13 C 4.629816 3.287473 4.147085 11.734618 1.526369 14 C 2.979510 5.374463 6.881617 10.003663 2.537978 15 C 1.293751 4.920792 6.448199 8.841262 2.524754 16 C 5.497828 4.074238 4.237533 12.850918 2.558710 17 C 5.430628 3.615928 4.528901 12.091673 2.539366 18 C 1.375108 6.043204 7.790763 6.845652 4.381682 19 C 6.820589 4.963908 4.700953 14.136321 3.846561 20 C 6.765711 4.583525 4.966763 13.437995 3.828483 21 C 6.058531 2.197211 1.319333 12.410350 3.519472 22 C 2.308199 6.444268 7.888268 7.757175 4.737672 23 C 7.342040 5.152941 5.027517 14.378007 4.311168 24 C 2.445796 6.799586 8.708865 5.379373 5.489847 25 C 6.488026 1.320565 1.351530 11.993193 4.057531 26 C 3.731520 7.950545 9.767519 4.820271 6.767904 27 C 2.814650 6.664906 8.758786 4.822745 5.556605 28 C 4.861065 8.834299 10.739949 3.501492 7.865023 29 C 4.195753 7.693113 9.828234 3.503690 6.846295 30 C 5.051554 8.723323 10.772318 2.586546 7.903945 31 C 6.444538 9.869337 11.942984 1.159134 9.221508 32 H 3.318408 4.921456 5.907280 10.901196 2.133795 33 H 2.983578 2.711941 4.198173 9.398765 2.148315 34 H 3.947991 3.294561 3.911826 10.978530 2.193775 35 H 2.718304 5.308203 7.079381 9.188238 2.805301 36 H 4.009940 5.448548 6.768676 10.944003 2.747713 37 H 3.225484 6.382626 7.832364 10.058933 3.485065 38 H 3.771867 2.024617 4.126166 9.658189 1.926765 39 H 5.186275 3.568067 4.906336 11.371185 2.703085 40 H 7.562350 5.763739 5.177801 14.987345 4.705402 41 H 7.497677 5.195358 5.611254 13.830292 4.698547 42 H 6.360662 3.221403 2.146714 12.972820 3.912059 43 H 3.347148 7.273258 8.611668 7.729906 5.745992 44 H 7.220645 2.096426 2.142850 12.235930 4.891904 45 H 4.092253 8.317199 9.970100 5.620737 7.052059 46 H 2.429822 5.952182 8.106577 5.641594 4.783896 47 H 5.825496 9.764327 11.602607 3.480168 8.838630 48 H 4.822835 7.866922 10.067214 3.484237 7.180173 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526037 3.888265 3.061556 0.000000 15 C 1.499691 2.867697 3.844897 2.480401 0.000000 16 C 3.169652 3.064035 1.389536 3.858314 4.479687 17 C 3.531867 3.652838 1.392085 3.569159 4.867825 18 C 3.658556 4.376070 5.854063 4.257387 2.213509 19 C 4.438243 4.369295 2.442852 4.869316 5.811211 20 C 4.705960 4.807710 2.431211 4.633203 6.121450 21 C 4.792491 2.524273 3.430222 5.995458 5.367903 22 C 3.902427 4.461879 6.132112 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167899 6.493155 24 C 4.915216 5.508038 6.981460 5.285545 3.572003 25 C 5.581860 3.462035 4.001972 6.490046 6.151605 26 C 6.145260 6.625461 8.270999 6.570158 4.715962 27 C 5.181857 5.786535 6.988434 5.293008 4.101437 28 C 7.329150 7.760177 9.367132 7.627591 5.958358 29 C 6.539214 7.055004 8.251929 6.554680 5.483143 30 C 7.503372 7.952793 9.363886 7.625715 6.284007 31 C 8.874732 9.279130 10.659607 8.923510 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844652 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893530 4.194757 3.000031 35 H 2.150169 4.148585 3.528805 1.086877 2.711539 36 H 2.164088 4.222813 2.687519 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731813 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039499 3.415598 5.665205 6.461241 41 H 5.579978 5.722165 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750661 6.231088 5.504980 43 H 4.934606 5.319150 7.125325 5.813646 3.485945 44 H 6.436953 4.441599 4.785240 7.210737 7.007646 45 H 6.334619 6.780223 8.538497 6.894179 4.845171 46 H 4.521986 5.207497 6.144313 4.512512 3.688533 47 H 8.268991 8.651636 10.348437 8.608254 6.854202 48 H 6.997463 7.504597 8.500738 6.866499 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740133 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188885 6.810062 4.132193 4.811321 22 C 6.622007 7.215992 1.368383 7.974845 8.487406 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707101 1.466545 9.218333 9.076057 25 C 4.522067 4.152407 7.324296 5.119986 4.785251 26 C 9.082690 9.060446 2.503789 10.443883 10.427440 27 C 8.062436 7.476688 2.472041 9.353527 8.844231 28 C 10.269839 10.044239 3.769025 11.621619 11.421973 29 C 9.376116 8.636388 3.748345 10.648618 9.991171 30 C 10.406898 9.859904 4.259134 11.720175 11.229662 31 C 11.747958 11.072213 5.686526 13.045303 12.430076 32 H 2.760758 3.816049 4.307098 3.974602 4.780509 33 H 4.116628 4.454891 3.600483 5.440116 5.705876 34 H 2.947708 4.203572 4.619989 4.235618 5.206034 35 H 4.577526 3.790582 4.033221 5.596533 4.954531 36 H 3.410569 2.925402 5.315527 4.185851 3.783056 37 H 4.577644 4.560712 4.306411 5.530258 5.511777 38 H 3.955553 2.861754 4.878237 5.004388 4.169968 39 H 3.341415 1.079707 6.513501 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079579 42 H 3.337462 4.694730 7.037909 4.003442 5.209368 43 H 7.533534 8.247664 2.209210 8.877610 9.507127 44 H 5.391174 4.668300 8.064579 5.860710 5.183901 45 H 9.207923 9.454708 2.733979 10.574560 10.798424 46 H 7.297916 6.518256 2.654315 8.542083 7.872327 47 H 11.200139 11.071684 4.642961 12.561959 12.449137 48 H 9.711845 8.716077 4.613208 10.926800 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779100 0.000000 23 C 4.763981 8.793900 0.000000 24 C 7.855551 2.533939 9.729633 0.000000 25 C 2.084465 7.646400 5.213776 8.082005 0.000000 26 C 8.894178 3.025432 11.029768 1.398347 9.194422 27 C 8.061288 3.762842 9.671648 1.398261 7.945323 28 C 9.963817 4.404580 12.121822 2.416876 10.058858 29 C 9.225541 4.943087 10.895415 2.416971 8.927034 30 C 10.118781 5.206622 12.066168 2.792830 9.941421 31 C 11.367623 6.610789 13.329288 4.220241 11.045763 32 H 4.770655 4.224788 4.817993 5.677295 5.910541 33 H 3.242813 3.771059 6.090846 4.616621 3.878311 34 H 2.644687 4.384647 5.191435 5.897523 4.125514 35 H 6.310061 4.835075 5.723793 4.810863 6.487525 36 H 5.977617 5.788434 4.313075 6.336928 6.423138 37 H 6.866268 4.695708 5.916856 5.335832 7.509460 38 H 3.744257 5.583465 5.056314 5.568232 3.225019 39 H 4.677015 7.180482 3.364922 7.309982 4.235179 40 H 4.579957 8.490238 2.155678 9.945884 5.813351 41 H 5.646074 9.351302 2.135780 9.736811 5.299498 42 H 1.077184 6.804301 4.890076 8.198314 3.140979 43 H 7.494791 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495852 5.741648 8.693345 1.076915 45 H 9.011461 2.729678 11.279778 2.155525 9.532004 46 H 7.459856 4.019053 8.763172 2.137852 7.239001 47 H 10.810586 5.065863 13.112112 3.397103 10.963997 48 H 9.577558 5.880650 11.040681 3.397268 9.060403 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111398 8.060215 7.485268 8.364350 33 H 5.683066 4.930796 6.780137 6.161254 6.991079 34 H 6.904061 6.389485 8.132971 7.699852 8.489117 35 H 6.154069 4.566861 7.078236 5.745407 6.907989 36 H 7.641029 6.261820 8.679115 7.487945 8.616836 37 H 6.509842 5.479156 7.585263 6.717517 7.680365 38 H 6.877197 5.237897 7.731422 6.311387 7.489387 39 H 8.691700 6.901283 9.567395 7.968599 9.250522 40 H 11.114507 10.187378 12.340972 11.509890 12.527413 41 H 11.112884 9.373157 12.032942 10.440334 11.731629 42 H 9.171228 8.561775 10.321312 9.782301 10.604310 43 H 2.918822 4.306077 4.251699 5.305726 5.288016 44 H 9.808543 8.415124 10.570422 9.286727 10.334975 45 H 1.080966 3.393175 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306388 3.327116 0.000000 34 H 9.856662 2.570087 1.773806 0.000000 35 H 8.143563 3.051623 4.220263 4.676698 0.000000 36 H 9.884991 2.508026 4.710709 4.521314 1.771463 37 H 8.978668 2.481899 4.887173 4.824644 1.768657 38 H 8.657695 4.021543 2.529931 3.476781 3.440753 39 H 10.394503 4.259542 4.486745 4.652165 3.443399 40 H 13.879114 4.514130 6.118356 4.702430 6.482715 41 H 12.867570 5.747759 6.554957 6.208626 5.499045 42 H 11.900068 4.686927 3.637226 2.543453 6.701529 43 H 6.622180 5.159573 4.588957 5.145636 5.893026 44 H 11.350321 6.844939 4.764528 5.173377 7.097587 45 H 4.571779 6.839146 5.867986 6.892913 6.635771 46 H 4.588670 5.532927 4.465383 5.913551 3.687797 47 H 2.665194 8.940579 7.656425 8.957667 8.102577 48 H 2.666931 8.006111 6.663972 8.250458 5.947646 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922978 4.784950 0.000000 39 H 3.028812 4.587621 2.402013 0.000000 40 H 5.014966 6.205174 5.974229 4.938198 0.000000 41 H 4.424298 6.190693 4.727868 2.497203 4.284116 42 H 6.213508 6.991147 4.555046 5.339327 4.215658 43 H 6.831301 5.669611 6.558453 8.232414 9.326651 44 H 7.099119 8.263961 3.743659 4.595570 6.582389 45 H 7.974337 6.750568 7.385415 9.197522 11.157811 46 H 5.407403 4.835880 4.356401 5.888406 9.426288 47 H 9.672783 8.510440 8.749167 10.620544 13.244714 48 H 7.710281 7.102989 6.418277 7.943950 11.844280 41 42 43 44 45 41 H 0.000000 42 H 6.129903 0.000000 43 H 10.389995 7.450765 0.000000 44 H 5.499777 4.153195 9.282439 0.000000 45 H 11.556351 9.167816 2.261202 10.224050 0.000000 46 H 8.355390 8.021483 4.768568 7.681411 4.279781 47 H 13.081444 11.122952 4.704108 11.483412 2.451530 48 H 10.377535 10.221771 6.322812 9.308847 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3694457766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3296128372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3113 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000508 -0.000003736 -0.000002024 2 9 0.000000254 -0.000003772 -0.000001416 3 9 0.000000397 -0.000000413 -0.000001676 4 8 0.000000016 0.000001314 0.000000489 5 7 -0.000001006 -0.000001953 0.000003017 6 7 0.000000218 0.000000157 -0.000001306 7 7 -0.000001043 -0.000000246 0.000003972 8 7 -0.000001420 -0.000002608 0.000004842 9 7 -0.000000300 0.000005618 0.000001992 10 6 0.000000054 -0.000000391 -0.000000253 11 6 0.000000464 -0.000000696 -0.000002123 12 6 -0.000000430 -0.000001985 0.000001217 13 6 0.000000086 -0.000000481 -0.000000535 14 6 0.000000944 0.000001124 -0.000003411 15 6 0.000000453 -0.000000836 -0.000001904 16 6 0.000000177 -0.000002056 -0.000001315 17 6 0.000000212 0.000001322 -0.000000360 18 6 0.000000196 -0.000000740 -0.000001035 19 6 0.000000285 -0.000002141 -0.000001645 20 6 0.000000237 0.000001329 -0.000000763 21 6 -0.000000893 -0.000003232 0.000003326 22 6 0.000000134 -0.000002334 -0.000001232 23 6 0.000000351 -0.000000439 -0.000001089 24 6 0.000000164 0.000000728 -0.000000446 25 6 -0.000001289 -0.000000579 0.000005109 26 6 0.000000178 0.000000129 -0.000000268 27 6 0.000000095 0.000002675 0.000000048 28 6 -0.000000007 0.000001375 0.000000171 29 6 0.000000114 0.000003973 0.000000737 30 6 -0.000000019 0.000003296 0.000000866 31 6 -0.000000158 0.000004588 0.000001269 32 1 0.000000628 -0.000002027 -0.000002782 33 1 -0.000000464 -0.000001745 0.000001740 34 1 -0.000000364 -0.000003412 0.000000577 35 1 0.000000818 0.000002346 -0.000002793 36 1 0.000001003 0.000001368 -0.000003697 37 1 0.000001265 0.000000750 -0.000004815 38 1 -0.000000411 0.000001592 0.000001811 39 1 0.000000122 0.000002663 0.000000012 40 1 0.000000383 -0.000003496 -0.000002002 41 1 0.000000260 0.000002676 -0.000000641 42 1 -0.000000913 -0.000004652 0.000002716 43 1 0.000000158 -0.000003477 -0.000001328 44 1 -0.000001577 0.000000361 0.000006170 45 1 0.000000118 -0.000001395 -0.000000704 46 1 0.000000110 0.000003176 0.000000035 47 1 -0.000000070 0.000000831 0.000000339 48 1 -0.000000038 0.000005450 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001974 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 0.000000056 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= 2.41D-11 DEPred=-1.67D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.68952212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44483 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.934156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735231 -1.591604 2.605004 2 9 0 -3.552947 -0.920472 1.743589 3 9 0 -6.929918 -0.948429 -1.487247 4 8 0 -0.781895 0.294423 -1.226480 5 7 0 -2.161066 1.985834 0.795443 6 7 0 1.557127 -1.052893 0.243441 7 7 0 -1.950196 2.721894 -0.316263 8 7 0 -3.767432 3.465808 0.787345 9 7 0 8.635621 0.817373 -1.739861 10 6 0 -1.499676 -0.194216 -0.122503 11 6 0 -0.867837 -1.558416 0.270553 12 6 0 -1.360731 0.809225 1.041908 13 6 0 -2.968093 -0.399477 -0.485019 14 6 0 -0.773106 -2.485078 -0.938210 15 6 0 0.485781 -1.379684 0.890912 16 6 0 -3.928624 -0.755506 0.453828 17 6 0 -3.409837 -0.237378 -1.795167 18 6 0 2.648445 -0.944545 1.073024 19 6 0 -5.262024 -0.945835 0.152869 20 6 0 -4.739053 -0.419179 -2.150582 21 6 0 -3.254311 2.433105 1.428335 22 6 0 2.387836 -1.199236 2.391996 23 6 0 -5.642912 -0.770320 -1.165510 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938434 3.596719 -0.272022 26 6 0 5.117092 -0.565988 1.250333 27 6 0 4.007938 -0.215512 -0.858628 28 6 0 6.324078 -0.208051 0.682062 29 6 0 5.210740 0.143234 -1.437249 30 6 0 6.377873 0.149740 -0.668853 31 6 0 7.623604 0.518298 -1.260313 32 1 0 -1.528118 -1.995591 1.020879 33 1 0 -0.314399 1.100780 1.115789 34 1 0 -1.681963 0.381174 1.986607 35 1 0 -0.089568 -2.061793 -1.669584 36 1 0 -1.750879 -2.614189 -1.399432 37 1 0 -0.400397 -3.461557 -0.634117 38 1 0 -1.004129 1.236133 -1.314544 39 1 0 -2.679869 0.031778 -2.543813 40 1 0 -5.973355 -1.216785 0.917379 41 1 0 -5.075828 -0.292615 -3.168451 42 1 0 -3.625330 1.984691 2.334755 43 1 0 3.061756 -1.176688 3.230776 44 1 0 -3.056504 4.353980 -1.028567 45 1 0 5.093233 -0.849692 2.293132 46 1 0 3.098805 -0.222870 -1.441286 47 1 0 7.227961 -0.206416 1.273758 48 1 0 5.254356 0.419835 -2.480760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425034 0.000000 3 F 8.712904 4.673652 0.000000 4 O 4.532001 4.239813 6.277808 0.000000 5 N 4.945817 3.359008 6.046696 2.975090 0.000000 6 N 2.557870 5.327366 8.662339 3.073589 4.833583 7 N 5.861022 4.480918 6.296039 2.843596 1.349866 8 N 7.011082 4.494426 5.887324 4.798605 2.184217 9 N 9.332587 12.795145 15.667415 9.445986 11.151750 10 C 3.792992 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809154 12 C 3.549691 2.879239 6.364104 2.397011 1.444192 13 C 4.968301 2.362241 4.123332 2.410545 2.824994 14 C 3.953194 4.167440 6.369385 2.794423 4.992098 15 C 1.745063 4.153222 7.799630 2.982111 4.282712 16 C 5.203668 1.353452 3.579491 3.718561 3.279621 17 C 6.194919 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237587 9.914638 4.311611 5.638755 19 C 6.511302 2.334947 2.339200 4.848959 4.315499 20 C 7.345609 4.101550 2.349470 4.125809 4.594472 21 C 5.787856 3.381575 5.783207 4.211276 1.340071 22 C 1.711849 5.982561 10.096137 5.037021 5.778076 23 C 7.454663 3.585159 1.338515 4.976634 4.854378 24 C 3.973771 7.607285 11.057441 5.101443 6.625341 25 C 6.977951 4.984510 6.169854 4.057933 2.082963 26 C 4.699758 8.691290 12.360059 6.455459 7.725950 27 C 4.959938 8.027172 10.980393 4.830926 6.755626 28 C 6.070184 9.959418 13.450743 7.374948 8.764910 29 C 6.275321 9.383571 12.189742 5.998246 7.919824 30 C 6.752024 10.275525 13.378081 7.182908 8.856008 31 C 8.175698 11.662280 14.629006 8.408548 10.105422 32 H 2.792025 2.403772 6.047040 3.294182 4.037721 33 H 3.250910 3.868822 7.398658 2.520910 2.072708 34 H 3.180738 2.292144 6.432460 3.337900 2.055078 35 H 4.378752 4.994733 6.932764 2.495477 5.172112 36 H 4.823062 3.999338 5.441040 3.070646 5.113311 37 H 3.908744 4.695654 7.048283 3.821494 5.900650 38 H 5.136568 4.527648 6.317999 0.971577 2.520436 39 H 6.388160 4.477818 4.487767 2.325221 3.903603 40 H 6.927748 2.574645 2.601779 5.816454 4.980481 41 H 8.293887 5.180879 2.587313 4.749077 5.422142 42 H 5.646009 2.965584 5.842191 4.860507 2.124513 43 H 2.444681 6.784664 11.051941 6.066708 6.573451 44 H 7.932847 5.979227 6.582497 4.657577 3.120407 45 H 4.431690 8.663915 12.603855 6.943615 7.931464 46 H 4.881841 7.407826 10.055041 3.920914 6.127607 47 H 6.771004 10.814739 14.443658 8.405939 9.653422 48 H 7.094602 9.859520 12.301047 6.166464 8.256776 6 7 8 9 10 6 N 0.000000 7 N 5.183010 0.000000 8 N 7.004671 2.252489 0.000000 9 N 7.585280 10.849579 12.932004 0.000000 10 C 3.196135 2.957061 4.400719 10.313264 0.000000 11 C 2.477244 4.453864 5.823878 10.000093 1.553948 12 C 3.552313 2.418760 3.593668 10.376192 1.543390 13 C 4.629819 3.287484 4.147082 11.734630 1.526369 14 C 2.979503 5.374469 6.881612 10.003648 2.537977 15 C 1.293751 4.920792 6.448205 8.841262 2.524754 16 C 5.497833 4.074252 4.237536 12.850934 2.558710 17 C 5.430627 3.615936 4.528888 12.091675 2.539367 18 C 1.375108 6.043210 7.790783 6.845653 4.381687 19 C 6.820592 4.963922 4.700953 14.136332 3.846560 20 C 6.765710 4.583535 4.966748 13.437994 3.828483 21 C 6.058555 2.197211 1.319333 12.410421 3.519469 22 C 2.308199 6.444257 7.888274 7.757176 4.737670 23 C 7.342040 5.152954 5.027510 14.378010 4.311168 24 C 2.445797 6.799604 8.708898 5.379374 5.489855 25 C 6.488040 1.320565 1.351530 11.993252 4.057533 26 C 3.731523 7.950531 9.767523 4.820270 6.767902 27 C 2.814648 6.664974 8.758866 4.822746 5.556631 28 C 4.861067 8.834299 10.739968 3.501491 7.865026 29 C 4.195752 7.693186 9.828321 3.503691 6.846321 30 C 5.051555 8.723361 10.772374 2.586546 7.903960 31 C 6.444538 9.869383 11.943049 1.159134 9.221525 32 H 3.318407 4.921459 5.907279 10.901195 2.133795 33 H 2.983607 2.711938 4.198174 9.398826 2.148316 34 H 3.948021 3.294560 3.911826 10.978587 2.193774 35 H 2.718299 5.308208 7.079375 9.188224 2.805299 36 H 4.009935 5.448556 6.768667 10.943990 2.747712 37 H 3.225472 6.382630 7.832360 10.058904 3.485065 38 H 3.771868 2.024622 4.126164 9.658211 1.926766 39 H 5.186273 3.568070 4.906319 11.371184 2.703086 40 H 7.562354 5.763755 5.177807 14.987358 4.705402 41 H 7.497674 5.195365 5.611236 13.830285 4.698548 42 H 6.360689 3.221403 2.146713 12.972897 3.912053 43 H 3.347149 7.273245 8.611675 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235985 4.891908 45 H 4.092257 8.317154 9.970071 5.620735 7.052048 46 H 2.429818 5.952287 8.106686 5.641594 4.783935 47 H 5.825499 9.764309 11.602607 3.480165 8.838627 48 H 4.822832 7.867026 10.067330 3.484239 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061549 0.000000 15 C 1.499691 2.867705 3.844898 2.480400 0.000000 16 C 3.169649 3.064033 1.389536 3.858301 4.479690 17 C 3.531870 3.652836 1.392085 3.569157 4.867825 18 C 3.658556 4.376090 5.854067 4.257383 2.213509 19 C 4.438241 4.369293 2.442852 4.869302 5.811213 20 C 4.705962 4.807706 2.431211 4.633198 6.121451 21 C 4.792489 2.524273 3.430214 5.995451 5.367911 22 C 3.902427 4.461884 6.132113 4.768146 2.429738 23 C 5.048239 5.069984 2.784825 5.167889 6.493157 24 C 4.915216 5.508068 6.981465 5.285537 3.572003 25 C 5.581862 3.462035 4.001979 6.490047 6.151606 26 C 6.145263 6.625469 8.270997 6.570164 4.715964 27 C 5.181855 5.786599 6.988451 5.292981 4.101436 28 C 7.329152 7.760195 9.367133 7.627592 5.958360 29 C 6.539213 7.055069 8.251945 6.554654 5.483142 30 C 7.503372 7.952837 9.363895 7.625702 6.284008 31 C 8.874732 9.279178 10.659618 8.923495 7.692764 32 H 1.090909 2.809885 2.624660 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157849 2.616020 34 H 2.714709 1.085759 2.893525 4.194756 3.000046 35 H 2.150169 4.148589 3.528795 1.086877 2.711539 36 H 2.164087 4.222810 2.687510 1.088777 3.431084 37 H 2.158443 4.687311 3.998953 1.088529 2.728594 38 H 3.215682 2.421215 2.687097 3.747321 3.731805 39 H 3.705784 3.898967 2.123131 3.542354 4.879642 40 H 5.157655 5.039496 3.415598 5.665189 6.461244 41 H 5.579981 5.722161 3.413909 5.319237 6.970771 42 H 4.941488 2.860346 3.750646 6.231077 5.504992 43 H 4.934606 5.319153 7.125326 5.813648 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007645 45 H 6.334624 6.780207 8.538489 6.894200 4.845175 46 H 4.521982 5.207585 6.144338 4.512468 3.688531 47 H 8.268994 8.651642 10.348434 8.608262 6.854204 48 H 6.997461 7.504678 8.500761 6.866461 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608856 6.740132 0.000000 19 C 1.380129 2.779812 7.963806 0.000000 20 C 2.748247 1.387872 8.077300 2.420073 0.000000 21 C 3.401706 4.188870 6.810087 4.132186 4.811303 22 C 6.622014 7.215990 1.368383 7.974852 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707100 1.466546 9.218340 9.076055 25 C 4.522079 4.152408 7.324305 5.120001 4.785254 26 C 9.082693 9.060439 2.503790 10.443886 10.427434 27 C 8.062454 7.476695 2.472042 9.353539 8.844235 28 C 10.269845 10.044233 3.769026 11.621624 11.421967 29 C 9.376134 8.636395 3.748345 10.648631 9.991174 30 C 10.406910 9.859904 4.259135 11.720185 11.229660 31 C 11.747972 11.072214 5.686526 13.045313 12.430074 32 H 2.760759 3.816058 4.307098 3.974605 4.780518 33 H 4.116627 4.454892 3.600504 5.440114 5.705876 34 H 2.947701 4.203566 4.620021 4.235610 5.206026 35 H 4.577512 3.790573 4.033219 5.596516 4.954518 36 H 3.410550 2.925403 5.315525 4.185831 3.783052 37 H 4.577633 4.560712 4.306404 5.530246 5.511776 38 H 3.955558 2.861758 4.878231 5.004394 4.169973 39 H 3.341415 1.079707 6.513497 3.859449 2.144349 40 H 2.146760 3.858596 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836261 3.390063 1.079580 42 H 3.337447 4.694708 7.037943 4.003421 5.209340 43 H 7.533542 8.247661 2.209210 8.877619 9.507127 44 H 5.391191 4.668306 8.064583 5.860730 5.183912 45 H 9.207921 9.454697 2.733981 10.574560 10.798416 46 H 7.297940 6.518271 2.654316 8.542100 7.872335 47 H 11.200142 11.071675 4.642962 12.561960 12.449128 48 H 9.711868 8.716089 4.613208 10.926816 10.034002 21 22 23 24 25 21 C 0.000000 22 C 6.779112 0.000000 23 C 4.763967 8.793904 0.000000 24 C 7.855589 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213786 8.082027 0.000000 26 C 8.894191 3.025431 11.029766 1.398348 9.194411 27 C 8.061367 3.762845 9.671655 1.398261 7.945395 28 C 9.963843 4.404580 12.121821 2.416876 10.058861 29 C 9.225626 4.943089 10.895421 2.416971 8.927114 30 C 10.118840 5.206624 12.066170 2.792830 9.941465 31 C 11.367689 6.610791 13.329290 4.220241 11.045816 32 H 4.770651 4.224789 4.818000 5.677295 5.910544 33 H 3.242816 3.771055 6.090845 4.616658 3.878310 34 H 2.644686 4.384666 5.191426 5.897563 4.125513 35 H 6.310056 4.835077 5.723777 4.810857 6.487525 36 H 5.977604 5.788436 4.313061 6.336922 6.423140 37 H 6.866263 4.695711 5.916849 5.335818 7.509462 38 H 3.744255 5.583448 5.056320 5.568234 3.225020 39 H 4.676998 7.180476 3.364923 7.309977 4.235174 40 H 4.579953 8.490248 2.155678 9.945893 5.813368 41 H 5.646053 9.351300 2.135780 9.736806 5.299498 42 H 1.077184 6.804324 4.890049 8.198360 3.140979 43 H 7.494805 1.076210 9.760314 2.939980 8.429549 44 H 3.124942 8.495840 5.741665 8.693361 1.076915 45 H 9.011443 2.729675 11.279775 2.155525 9.531960 46 H 7.459961 4.019057 8.763183 2.137852 7.239109 47 H 10.810596 5.065862 13.112108 3.397103 10.963980 48 H 9.577667 5.880653 11.040689 3.397268 9.060515 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711182 2.447278 2.448242 1.427412 32 H 6.801120 6.111395 8.060216 7.485264 8.364349 33 H 5.683073 4.930877 6.780158 6.161336 6.991133 34 H 6.904082 6.389551 8.133001 7.699919 8.489168 35 H 6.154076 4.566833 7.078238 5.745380 6.907977 36 H 7.641035 6.261797 8.679116 7.487921 8.616825 37 H 6.509851 5.479109 7.585262 6.717470 7.680340 38 H 6.877179 5.237934 7.731412 6.311425 7.489401 39 H 8.691689 6.901287 9.567385 7.968602 9.250518 40 H 11.114513 10.187392 12.340979 11.509905 12.527424 41 H 11.112876 9.373155 12.032933 10.440331 11.731622 42 H 9.171253 8.561856 10.321349 9.782388 10.604376 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808524 8.415194 10.570417 9.286804 10.335014 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306446 3.327107 0.000000 34 H 9.856717 2.570080 1.773806 0.000000 35 H 8.143550 3.051623 4.220275 4.676702 0.000000 36 H 9.884977 2.508026 4.710713 4.521306 1.771463 37 H 8.978639 2.481899 4.887176 4.824643 1.768657 38 H 8.657714 4.021543 2.529934 3.476782 3.440754 39 H 10.394500 4.259552 4.486747 4.652160 3.443395 40 H 13.879126 4.514131 6.118354 4.702421 6.482697 41 H 12.867562 5.747770 6.554957 6.208618 5.499034 42 H 11.900140 4.686919 3.637229 2.543453 6.701520 43 H 6.622183 5.159573 4.588950 5.145654 5.893029 44 H 11.350369 6.844944 4.764526 5.173377 7.097588 45 H 4.571778 6.839152 5.867961 6.892914 6.635792 46 H 4.588670 5.532921 4.465495 5.913633 3.687747 47 H 2.665194 8.940582 7.656429 8.957686 8.102587 48 H 2.666931 8.006105 6.664075 8.250538 5.947606 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922987 4.784952 0.000000 39 H 3.028824 4.587627 2.402015 0.000000 40 H 5.014942 6.205159 5.974235 4.938198 0.000000 41 H 4.424299 6.190694 4.727872 2.497203 4.284116 42 H 6.213487 6.991138 4.555043 5.339306 4.215640 43 H 6.831303 5.669615 6.558435 8.232407 9.326663 44 H 7.099126 8.263965 3.743661 4.595569 6.582412 45 H 7.974356 6.750600 7.385379 9.197507 11.157814 46 H 5.407365 4.835807 4.356469 5.888420 9.426306 47 H 9.672791 8.510451 8.749146 10.620530 13.244719 48 H 7.710247 7.102924 6.418337 7.943960 11.844297 41 42 43 44 45 41 H 0.000000 42 H 6.129873 0.000000 43 H 10.389994 7.450791 0.000000 44 H 5.499784 4.153195 9.282424 0.000000 45 H 11.556341 9.167813 2.261194 10.223996 0.000000 46 H 8.355393 8.021584 4.768575 7.681519 4.279781 47 H 13.081432 11.122975 4.704105 11.483385 2.451529 48 H 10.377535 10.221878 6.322818 9.308962 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891828 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683769039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285439728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 5.46D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1455 484. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000217 -0.000003086 -0.000002119 2 9 0.000000100 -0.000003830 -0.000001343 3 9 0.000000425 -0.000000418 -0.000001633 4 8 -0.000000158 0.000001614 0.000000576 5 7 -0.000000589 -0.000001895 0.000002660 6 7 0.000000433 0.000000315 -0.000001180 7 7 -0.000000985 -0.000000250 0.000003870 8 7 -0.000001266 -0.000002338 0.000004918 9 7 -0.000000140 0.000005681 0.000001783 10 6 0.000000026 -0.000000356 -0.000000183 11 6 0.000000574 -0.000000713 -0.000002140 12 6 -0.000000354 -0.000002005 0.000001231 13 6 0.000000206 -0.000000304 -0.000000705 14 6 0.000000918 0.000000978 -0.000003493 15 6 0.000000360 -0.000001426 -0.000001666 16 6 0.000000226 -0.000002131 -0.000001067 17 6 0.000000100 0.000001305 -0.000000469 18 6 0.000000271 -0.000000352 -0.000000985 19 6 0.000000296 -0.000002157 -0.000001441 20 6 0.000000273 0.000001339 -0.000000738 21 6 -0.000001209 -0.000003265 0.000003495 22 6 0.000000374 -0.000002822 -0.000001588 23 6 0.000000293 -0.000000362 -0.000001571 24 6 0.000000109 0.000000759 -0.000000348 25 6 -0.000001420 -0.000000872 0.000005054 26 6 -0.000000006 0.000000038 -0.000000363 27 6 0.000000094 0.000002718 0.000000171 28 6 -0.000000011 0.000001306 0.000000391 29 6 -0.000000114 0.000003948 0.000000660 30 6 -0.000000076 0.000003287 0.000000703 31 6 -0.000000144 0.000004601 0.000001544 32 1 0.000000621 -0.000002009 -0.000002815 33 1 -0.000000579 -0.000001673 0.000001673 34 1 -0.000000245 -0.000003507 0.000000600 35 1 0.000000834 0.000002355 -0.000002802 36 1 0.000001019 0.000001341 -0.000003697 37 1 0.000001278 0.000000764 -0.000004822 38 1 -0.000000403 0.000001417 0.000001911 39 1 0.000000109 0.000002638 0.000000039 40 1 0.000000304 -0.000003508 -0.000001949 41 1 0.000000296 0.000002654 -0.000000546 42 1 -0.000000931 -0.000004685 0.000002799 43 1 0.000000199 -0.000003524 -0.000001325 44 1 -0.000001557 0.000000336 0.000006185 45 1 0.000000122 -0.000001431 -0.000000748 46 1 0.000000164 0.000003213 0.000000046 47 1 -0.000000028 0.000000822 0.000000335 48 1 -0.000000023 0.000005489 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000066 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= 3.09D-11 DEPred=-1.93D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-8.17879118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44483 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 0.00000 0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 -0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 -0.00000 0.00000 -0.00000 -0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95356 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 0.00000 0.00000 0.00000 0.00000 2.14005 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 A30 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 -0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 -0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 -0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00510 0.00000 0.00000 0.00001 0.00001 -0.00509 D4 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 0.00000 0.00000 -0.00001 -0.00001 -2.87138 D6 -0.79458 -0.00000 0.00000 -0.00001 -0.00001 -0.79459 D7 1.32971 0.00000 0.00000 -0.00001 -0.00001 1.32971 D8 3.02545 -0.00000 0.00000 0.00000 0.00000 3.02545 D9 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00374 D104 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000044 0.000004 NO Predicted change in Energy=-2.475497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735224 -1.591625 2.605002 2 9 0 -3.552939 -0.920441 1.743602 3 9 0 -6.929932 -0.948416 -1.487211 4 8 0 -0.781898 0.294392 -1.226505 5 7 0 -2.161037 1.985835 0.795413 6 7 0 1.557120 -1.052902 0.243443 7 7 0 -1.950185 2.721873 -0.316309 8 7 0 -3.767390 3.465824 0.787325 9 7 0 8.635602 0.817440 -1.739835 10 6 0 -1.499673 -0.194230 -0.122516 11 6 0 -0.867842 -1.558430 0.270550 12 6 0 -1.360707 0.809224 1.041882 13 6 0 -2.968095 -0.399483 -0.485018 14 6 0 -0.773113 -2.485102 -0.938207 15 6 0 0.485776 -1.379701 0.890911 16 6 0 -3.928623 -0.755490 0.453841 17 6 0 -3.409846 -0.237400 -1.795165 18 6 0 2.648438 -0.944558 1.073026 19 6 0 -5.262027 -0.945811 0.152893 20 6 0 -4.739067 -0.419195 -2.150570 21 6 0 -3.254265 2.433126 1.428321 22 6 0 2.387830 -1.199262 2.391996 23 6 0 -5.642922 -0.770313 -1.165486 24 6 0 3.942545 -0.573193 0.491536 25 6 0 -2.938415 3.596708 -0.272063 26 6 0 5.117092 -0.566047 1.250327 27 6 0 4.007918 -0.215440 -0.858602 28 6 0 6.324076 -0.208092 0.682062 29 6 0 5.210718 0.143323 -1.437217 30 6 0 6.377860 0.149773 -0.668834 31 6 0 7.623588 0.518351 -1.260288 32 1 0 -1.528127 -1.995597 1.020878 33 1 0 -0.314373 1.100773 1.115744 34 1 0 -1.681928 0.381185 1.986590 35 1 0 -0.089571 -2.061826 -1.669582 36 1 0 -1.750886 -2.614211 -1.399430 37 1 0 -0.400411 -3.461581 -0.634105 38 1 0 -1.004132 1.236102 -1.314578 39 1 0 -2.679881 0.031738 -2.543820 40 1 0 -5.973355 -1.216743 0.917412 41 1 0 -5.075847 -0.292645 -3.168438 42 1 0 -3.625269 1.984731 2.334756 43 1 0 3.061750 -1.176716 3.230776 44 1 0 -3.056493 4.353957 -1.028619 45 1 0 5.093241 -0.849813 2.293109 46 1 0 3.098778 -0.222756 -1.441250 47 1 0 7.227966 -0.206502 1.273747 48 1 0 5.254326 0.419982 -2.480714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425024 0.000000 3 F 8.712895 4.673652 0.000000 4 O 4.532015 4.239813 6.277806 0.000000 5 N 4.945823 3.359001 6.046698 2.975089 0.000000 6 N 2.557870 5.327357 8.662340 3.073590 4.833559 7 N 5.861036 4.480905 6.296024 2.843592 1.349866 8 N 7.011082 4.494416 5.887334 4.798609 2.184217 9 N 9.332586 12.795119 15.667415 9.445972 11.151683 10 C 3.792997 2.868044 5.649682 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549696 2.879241 6.364108 2.397009 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824994 14 C 3.953190 4.167456 6.369397 2.794420 4.992099 15 C 1.745062 4.153218 7.799628 2.982119 4.282706 16 C 5.203661 1.353452 3.579491 3.718560 3.279618 17 C 6.194917 3.606923 3.604356 2.740855 3.635023 18 C 2.534962 6.237574 9.914635 4.311618 5.638734 19 C 6.511292 2.334948 2.339200 4.848958 4.315497 20 C 7.345604 4.101551 2.349470 4.125807 4.594477 21 C 5.787851 3.381570 5.783224 4.211280 1.340071 22 C 1.711849 5.982549 10.096131 5.037036 5.778073 23 C 7.454655 3.585159 1.338515 4.976633 4.854380 24 C 3.973770 7.607268 11.057440 5.101444 6.625306 25 C 6.977960 4.984494 6.169842 4.057932 2.082963 26 C 4.699758 8.691280 12.360061 6.455473 7.725944 27 C 4.959936 8.027144 10.980390 4.830903 6.755545 28 C 6.070184 9.959404 13.450745 7.374957 8.764891 29 C 6.275319 9.383543 12.189740 5.998222 7.919739 30 C 6.752022 10.275503 13.378082 7.182900 8.855953 31 C 8.175697 11.662256 14.629007 8.408537 10.105360 32 H 2.792024 2.403779 6.047032 3.294182 4.037724 33 H 3.250931 3.868827 7.398660 2.520905 2.072708 34 H 3.180729 2.292151 6.432471 3.337899 2.055079 35 H 4.378748 4.994747 6.932783 2.495476 5.172111 36 H 4.823059 3.999363 5.441056 3.070637 5.113314 37 H 3.908736 4.695670 7.048292 3.821492 5.900650 38 H 5.136585 4.527644 6.317992 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325219 3.903610 40 H 6.927736 2.574646 2.601778 5.816453 4.980478 41 H 8.293883 5.180880 2.587313 4.749074 5.422149 42 H 5.645995 2.965589 5.842225 4.860513 2.124513 43 H 2.444682 6.784650 11.051934 6.066725 6.573449 44 H 7.932860 5.979209 6.582476 4.657575 3.120406 45 H 4.431690 8.663912 12.603858 6.943641 7.931491 46 H 4.881838 7.407792 10.055034 3.920868 6.127495 47 H 6.771005 10.814729 14.443662 8.405955 9.653420 48 H 7.094599 9.859487 12.301044 6.166426 8.256664 6 7 8 9 10 6 N 0.000000 7 N 5.182995 0.000000 8 N 7.004649 2.252489 0.000000 9 N 7.585279 10.849524 12.931925 0.000000 10 C 3.196127 2.957056 4.400721 10.313243 0.000000 11 C 2.477244 4.453860 5.823879 10.000092 1.553948 12 C 3.552286 2.418760 3.593668 10.376136 1.543390 13 C 4.629815 3.287472 4.147087 11.734618 1.526369 14 C 2.979510 5.374462 6.881619 10.003665 2.537978 15 C 1.293751 4.920792 6.448198 8.841262 2.524754 16 C 5.497827 4.074237 4.237534 12.850917 2.558711 17 C 5.430628 3.615927 4.528903 12.091673 2.539366 18 C 1.375108 6.043203 7.790760 6.845652 4.381682 19 C 6.820589 4.963906 4.700954 14.136320 3.846561 20 C 6.765711 4.583523 4.966765 13.437995 3.828483 21 C 6.058528 2.197211 1.319333 12.410342 3.519473 22 C 2.308199 6.444269 7.888266 7.757175 4.737673 23 C 7.342040 5.152939 5.027520 14.378007 4.311169 24 C 2.445796 6.799583 8.708860 5.379373 5.489846 25 C 6.488024 1.320565 1.351530 11.993187 4.057531 26 C 3.731520 7.950545 9.767516 4.820271 6.767904 27 C 2.814650 6.664899 8.758778 4.822745 5.556603 28 C 4.861065 8.834299 10.739945 3.501492 7.865023 29 C 4.195753 7.693106 9.828226 3.503689 6.846293 30 C 5.051554 8.723319 10.772311 2.586546 7.903943 31 C 6.444538 9.869333 11.942977 1.159134 9.221507 32 H 3.318408 4.921456 5.907281 10.901196 2.133795 33 H 2.983574 2.711941 4.198173 9.398758 2.148315 34 H 3.947987 3.294561 3.911827 10.978523 2.193775 35 H 2.718305 5.308202 7.079383 9.188239 2.805301 36 H 4.009941 5.448547 6.768679 10.944004 2.747713 37 H 3.225486 6.382625 7.832366 10.058936 3.485066 38 H 3.771867 2.024617 4.126167 9.658187 1.926765 39 H 5.186276 3.568065 4.906338 11.371186 2.703085 40 H 7.562350 5.763737 5.177803 14.987344 4.705403 41 H 7.497678 5.195356 5.611257 13.830293 4.698547 42 H 6.360658 3.221403 2.146714 12.972810 3.912061 43 H 3.347149 7.273260 8.611666 7.729906 5.745992 44 H 7.220644 2.096426 2.142850 12.235925 4.891904 45 H 4.092252 8.317202 9.970100 5.620737 7.052060 46 H 2.429823 5.952173 8.106567 5.641594 4.783892 47 H 5.825496 9.764328 11.602605 3.480168 8.838630 48 H 4.822835 7.866913 10.067203 3.484236 7.180170 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525093 0.000000 14 C 1.526037 3.888265 3.061557 0.000000 15 C 1.499691 2.867696 3.844897 2.480401 0.000000 16 C 3.169652 3.064036 1.389536 3.858316 4.479686 17 C 3.531867 3.652839 1.392085 3.569160 4.867826 18 C 3.658556 4.376067 5.854063 4.257387 2.213509 19 C 4.438244 4.369296 2.442852 4.869318 5.811210 20 C 4.705960 4.807710 2.431211 4.633204 6.121450 21 C 4.792491 2.524273 3.430224 5.995460 5.367901 22 C 3.902427 4.461878 6.132112 4.768145 2.429738 23 C 5.048239 5.069988 2.784825 5.167900 6.493155 24 C 4.915216 5.508034 6.981460 5.285546 3.572003 25 C 5.581859 3.462035 4.001972 6.490046 6.151604 26 C 6.145260 6.625458 8.270999 6.570158 4.715962 27 C 5.181857 5.786529 6.988433 5.293011 4.101437 28 C 7.329150 7.760174 9.367132 7.627591 5.958358 29 C 6.539214 7.054997 8.251927 6.554683 5.483143 30 C 7.503372 7.952788 9.363885 7.625716 6.284007 31 C 8.874732 9.279125 10.659607 8.923512 7.692764 32 H 1.090909 2.809891 2.624655 2.155846 2.109982 33 H 2.844652 1.088702 3.443175 4.157843 2.616015 34 H 2.714708 1.085759 2.893531 4.194757 3.000029 35 H 2.150169 4.148584 3.528807 1.086877 2.711539 36 H 2.164088 4.222813 2.687521 1.088777 3.431084 37 H 2.158443 4.687310 3.998959 1.088529 2.728595 38 H 3.215683 2.421214 2.687092 3.747317 3.731813 39 H 3.705779 3.898970 2.123131 3.542349 4.879643 40 H 5.157659 5.039499 3.415598 5.665207 6.461240 41 H 5.579978 5.722165 3.413909 5.319240 6.970771 42 H 4.941492 2.860346 3.750664 6.231091 5.504978 43 H 4.934606 5.319149 7.125325 5.813646 3.485945 44 H 6.436953 4.441599 4.785239 7.210737 7.007646 45 H 6.334619 6.780223 8.538497 6.894178 4.845170 46 H 4.521986 5.207489 6.144311 4.512516 3.688533 47 H 8.268991 8.651633 10.348437 8.608253 6.854202 48 H 6.997464 7.504589 8.500737 6.866503 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608848 6.740133 0.000000 19 C 1.380129 2.779812 7.963799 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401711 4.188888 6.810058 4.132196 4.811323 22 C 6.622006 7.215993 1.368383 7.974844 8.487407 23 C 2.358233 2.380572 8.589991 1.383476 1.382255 24 C 7.873369 7.707101 1.466545 9.218333 9.076057 25 C 4.522066 4.152406 7.324294 5.119985 4.785250 26 C 9.082689 9.060447 2.503789 10.443883 10.427441 27 C 8.062435 7.476687 2.472041 9.353526 8.844232 28 C 10.269838 10.044240 3.769025 11.621619 11.421974 29 C 9.376115 8.636388 3.748345 10.648617 9.991172 30 C 10.406896 9.859904 4.259134 11.720175 11.229662 31 C 11.747957 11.072214 5.686526 13.045303 12.430077 32 H 2.760757 3.816048 4.307098 3.974601 4.780508 33 H 4.116629 4.454891 3.600479 5.440117 5.705876 34 H 2.947710 4.203573 4.619985 4.235620 5.206035 35 H 4.577528 3.790584 4.033222 5.596535 4.954533 36 H 3.410572 2.925403 5.315528 4.185854 3.783058 37 H 4.577645 4.560713 4.306412 5.530259 5.511779 38 H 3.955552 2.861753 4.878237 5.004387 4.169968 39 H 3.341415 1.079707 6.513502 3.859448 2.144349 40 H 2.146760 3.858596 8.627492 1.078833 3.401773 41 H 3.827695 2.159743 8.836265 3.390064 1.079579 42 H 3.337466 4.694734 7.037904 4.003446 5.209372 43 H 7.533533 8.247664 2.209210 8.877609 9.507127 44 H 5.391173 4.668299 8.064578 5.860708 5.183899 45 H 9.207923 9.454709 2.733979 10.574560 10.798425 46 H 7.297914 6.518255 2.654315 8.542082 7.872327 47 H 11.200139 11.071685 4.642961 12.561959 12.449138 48 H 9.711843 8.716077 4.613208 10.926799 10.033997 21 22 23 24 25 21 C 0.000000 22 C 6.779097 0.000000 23 C 4.763984 8.793899 0.000000 24 C 7.855545 2.533939 9.729633 0.000000 25 C 2.084465 7.646400 5.213775 8.082002 0.000000 26 C 8.894175 3.025432 11.029768 1.398347 9.194422 27 C 8.061280 3.762842 9.671648 1.398261 7.945316 28 C 9.963813 4.404580 12.121822 2.416876 10.058857 29 C 9.225532 4.943087 10.895415 2.416971 8.927027 30 C 10.118774 5.206622 12.066168 2.792830 9.941416 31 C 11.367615 6.610789 13.329289 4.220241 11.045758 32 H 4.770655 4.224788 4.817992 5.677295 5.910540 33 H 3.242813 3.771059 6.090847 4.616616 3.878311 34 H 2.644687 4.384644 5.191437 5.897518 4.125514 35 H 6.310062 4.835075 5.723795 4.810864 6.487525 36 H 5.977620 5.788434 4.313077 6.336929 6.423138 37 H 6.866270 4.695708 5.916858 5.335834 7.509460 38 H 3.744258 5.583467 5.056314 5.568232 3.225019 39 H 4.677017 7.180483 3.364922 7.309983 4.235178 40 H 4.579959 8.490237 2.155678 9.945883 5.813349 41 H 5.646077 9.351302 2.135780 9.736812 5.299497 42 H 1.077184 6.804297 4.890081 8.198307 3.140979 43 H 7.494789 1.076210 9.760308 2.939979 8.429558 44 H 3.124942 8.495853 5.741646 8.693343 1.076915 45 H 9.011460 2.729678 11.279779 2.155525 9.532007 46 H 7.459846 4.019053 8.763172 2.137852 7.238992 47 H 10.810583 5.065863 13.112113 3.397103 10.963997 48 H 9.577548 5.880650 11.040681 3.397268 9.060393 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427412 32 H 6.801117 6.111399 8.060215 7.485268 8.364351 33 H 5.683064 4.930787 6.780134 6.161246 6.991072 34 H 6.904057 6.389478 8.132966 7.699844 8.489111 35 H 6.154068 4.566864 7.078236 5.745410 6.907990 36 H 7.641028 6.261823 8.679115 7.487947 8.616838 37 H 6.509842 5.479160 7.585263 6.717522 7.680368 38 H 6.877198 5.237894 7.731423 6.311383 7.489385 39 H 8.691702 6.901283 9.567396 7.968599 9.250523 40 H 11.114506 10.187377 12.340972 11.509889 12.527412 41 H 11.112886 9.373158 12.032944 10.440335 11.731630 42 H 9.171223 8.561766 10.321305 9.782292 10.604301 43 H 2.918823 4.306077 4.251699 5.305726 5.288016 44 H 9.808544 8.415118 10.570421 9.286720 10.334971 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306381 3.327117 0.000000 34 H 9.856655 2.570088 1.773805 0.000000 35 H 8.143565 3.051623 4.220262 4.676698 0.000000 36 H 9.884992 2.508027 4.710709 4.521315 1.771463 37 H 8.978671 2.481899 4.887172 4.824644 1.768657 38 H 8.657694 4.021542 2.529930 3.476781 3.440753 39 H 10.394504 4.259541 4.486744 4.652165 3.443401 40 H 13.879113 4.514130 6.118357 4.702432 6.482717 41 H 12.867571 5.747759 6.554957 6.208627 5.499047 42 H 11.900059 4.686928 3.637225 2.543453 6.701531 43 H 6.622180 5.159573 4.588957 5.145633 5.893026 44 H 11.350316 6.844938 4.764528 5.173377 7.097587 45 H 4.571779 6.839145 5.867986 6.892911 6.635769 46 H 4.588670 5.532927 4.465372 5.913542 3.687802 47 H 2.665194 8.940579 7.656422 8.957663 8.102577 48 H 2.666931 8.006111 6.663962 8.250450 5.947649 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922977 4.784950 0.000000 39 H 3.028812 4.587621 2.402013 0.000000 40 H 5.014969 6.205175 5.974229 4.938198 0.000000 41 H 4.424298 6.190694 4.727867 2.497203 4.284116 42 H 6.213512 6.991149 4.555047 5.339330 4.215663 43 H 6.831301 5.669610 6.558455 8.232415 9.326649 44 H 7.099118 8.263961 3.743659 4.595569 6.582387 45 H 7.974336 6.750566 7.385418 9.197524 11.157810 46 H 5.407407 4.835886 4.356395 5.888406 9.426287 47 H 9.672782 8.510439 8.749169 10.620546 13.244713 48 H 7.710285 7.102995 6.418272 7.943950 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129908 0.000000 43 H 10.389996 7.450760 0.000000 44 H 5.499775 4.153195 9.282440 0.000000 45 H 11.556352 9.167813 2.261203 10.224054 0.000000 46 H 8.355390 8.021473 4.768568 7.681402 4.279781 47 H 13.081446 11.122947 4.704108 11.483413 2.451530 48 H 10.377536 10.221761 6.322811 9.308837 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3695457267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3297127872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3223 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2780 2554. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000549 -0.000003934 -0.000002026 2 9 0.000000282 -0.000003750 -0.000001471 3 9 0.000000376 -0.000000415 -0.000001686 4 8 0.000000034 0.000001313 0.000000455 5 7 -0.000001077 -0.000001981 0.000003046 6 7 0.000000233 0.000000088 -0.000001318 7 7 -0.000001077 -0.000000300 0.000003958 8 7 -0.000001508 -0.000002737 0.000004745 9 7 -0.000000306 0.000005622 0.000002011 10 6 0.000000057 -0.000000401 -0.000000271 11 6 0.000000447 -0.000000703 -0.000002108 12 6 -0.000000481 -0.000001965 0.000001209 13 6 0.000000059 -0.000000498 -0.000000504 14 6 0.000000950 0.000001145 -0.000003389 15 6 0.000000443 -0.000000682 -0.000001904 16 6 0.000000207 -0.000002039 -0.000001283 17 6 0.000000243 0.000001323 -0.000000342 18 6 0.000000219 -0.000000820 -0.000001071 19 6 0.000000297 -0.000002141 -0.000001651 20 6 0.000000244 0.000001332 -0.000000782 21 6 -0.000000794 -0.000003174 0.000003362 22 6 0.000000082 -0.000002184 -0.000001198 23 6 0.000000344 -0.000000450 -0.000001043 24 6 0.000000165 0.000000714 -0.000000476 25 6 -0.000001206 -0.000000447 0.000005194 26 6 0.000000182 0.000000144 -0.000000275 27 6 0.000000104 0.000002665 0.000000055 28 6 -0.000000007 0.000001381 0.000000125 29 6 0.000000142 0.000003979 0.000000770 30 6 -0.000000013 0.000003301 0.000000884 31 6 -0.000000189 0.000004567 0.000001250 32 1 0.000000627 -0.000002038 -0.000002777 33 1 -0.000000446 -0.000001756 0.000001746 34 1 -0.000000395 -0.000003403 0.000000582 35 1 0.000000816 0.000002348 -0.000002791 36 1 0.000001001 0.000001376 -0.000003693 37 1 0.000001261 0.000000753 -0.000004813 38 1 -0.000000408 0.000001611 0.000001789 39 1 0.000000124 0.000002665 0.000000009 40 1 0.000000391 -0.000003495 -0.000002006 41 1 0.000000253 0.000002679 -0.000000655 42 1 -0.000000914 -0.000004650 0.000002705 43 1 0.000000156 -0.000003459 -0.000001320 44 1 -0.000001582 0.000000358 0.000006164 45 1 0.000000118 -0.000001393 -0.000000692 46 1 0.000000108 0.000003173 0.000000037 47 1 -0.000000074 0.000000831 0.000000338 48 1 -0.000000040 0.000005446 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001976 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 0.000000078 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= 2.27D-12 DEPred=-2.48D-11 R=-9.18D-02 Trust test=-9.18D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.18325858D-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= 2.07328843D-03 Quartic linear search produced a step of -0.51827. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 -0.00000 -0.00000 0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 0.00000 2.91659 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 -0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 -0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 -0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 -0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61439 -0.00000 -0.00000 0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 -0.00000 0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R41 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 -0.00000 0.00000 2.03507 R43 2.61020 0.00000 -0.00000 0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 -0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 -0.00000 -0.00000 -0.00000 1.55874 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.234169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591615 2.605003 2 9 0 -3.552943 -0.920456 1.743596 3 9 0 -6.929925 -0.948423 -1.487230 4 8 0 -0.781896 0.294408 -1.226492 5 7 0 -2.161052 1.985835 0.795428 6 7 0 1.557124 -1.052898 0.243442 7 7 0 -1.950190 2.721884 -0.316286 8 7 0 -3.767412 3.465816 0.787333 9 7 0 8.635611 0.817407 -1.739848 10 6 0 -1.499674 -0.194223 -0.122509 11 6 0 -0.867839 -1.558423 0.270552 12 6 0 -1.360719 0.809225 1.041896 13 6 0 -2.968094 -0.399480 -0.485019 14 6 0 -0.773110 -2.485090 -0.938208 15 6 0 0.485779 -1.379692 0.890912 16 6 0 -3.928624 -0.755498 0.453834 17 6 0 -3.409841 -0.237389 -1.795166 18 6 0 2.648441 -0.944552 1.073025 19 6 0 -5.262025 -0.945823 0.152881 20 6 0 -4.739060 -0.419188 -2.150576 21 6 0 -3.254289 2.433115 1.428327 22 6 0 2.387833 -1.199249 2.391996 23 6 0 -5.642917 -0.770317 -1.165499 24 6 0 3.942549 -0.573193 0.491533 25 6 0 -2.938424 3.596714 -0.272043 26 6 0 5.117092 -0.566019 1.250329 27 6 0 4.007928 -0.215475 -0.858615 28 6 0 6.324078 -0.208073 0.682061 29 6 0 5.210729 0.143280 -1.437233 30 6 0 6.377866 0.149757 -0.668844 31 6 0 7.623596 0.518325 -1.260301 32 1 0 -1.528122 -1.995594 1.020879 33 1 0 -0.314387 1.100777 1.115767 34 1 0 -1.681946 0.381180 1.986599 35 1 0 -0.089570 -2.061809 -1.669582 36 1 0 -1.750883 -2.614200 -1.399430 37 1 0 -0.400404 -3.461569 -0.634110 38 1 0 -1.004130 1.236118 -1.314561 39 1 0 -2.679874 0.031757 -2.543816 40 1 0 -5.973355 -1.216764 0.917395 41 1 0 -5.075837 -0.292631 -3.168445 42 1 0 -3.625301 1.984711 2.334754 43 1 0 3.061754 -1.176701 3.230776 44 1 0 -3.056498 4.353969 -1.028594 45 1 0 5.093238 -0.849756 2.293120 46 1 0 3.098791 -0.222811 -1.441267 47 1 0 7.227964 -0.206462 1.273751 48 1 0 5.254340 0.419911 -2.480736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532009 4.239813 6.277807 0.000000 5 N 4.945821 3.359004 6.046697 2.975089 0.000000 6 N 2.557870 5.327361 8.662340 3.073589 4.833571 7 N 5.861030 4.480911 6.296032 2.843594 1.349866 8 N 7.011084 4.494420 5.887328 4.798607 2.184217 9 N 9.332587 12.795132 15.667414 9.445978 11.151716 10 C 3.792995 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383592 3.809154 12 C 3.549695 2.879240 6.364106 2.397010 1.444192 13 C 4.968301 2.362242 4.123332 2.410544 2.824993 14 C 3.953191 4.167448 6.369391 2.794422 4.992098 15 C 1.745062 4.153220 7.799629 2.982115 4.282709 16 C 5.203665 1.353452 3.579491 3.718561 3.279619 17 C 6.194918 3.606923 3.604356 2.740856 3.635021 18 C 2.534962 6.237581 9.914636 4.311614 5.638745 19 C 6.511298 2.334948 2.339200 4.848959 4.315498 20 C 7.345607 4.101551 2.349470 4.125808 4.594475 21 C 5.787855 3.381571 5.783214 4.211278 1.340071 22 C 1.711849 5.982555 10.096134 5.037028 5.778075 23 C 7.454659 3.585159 1.338515 4.976633 4.854378 24 C 3.973770 7.607276 11.057440 5.101443 6.625324 25 C 6.977956 4.984502 6.169848 4.057932 2.082963 26 C 4.699758 8.691286 12.360060 6.455466 7.725948 27 C 4.959937 8.027158 10.980391 4.830914 6.755585 28 C 6.070184 9.959411 13.450744 7.374953 8.764902 29 C 6.275320 9.383557 12.189741 5.998233 7.919781 30 C 6.752023 10.275514 13.378081 7.182903 8.855981 31 C 8.175698 11.662268 14.629005 8.408542 10.105391 32 H 2.792025 2.403776 6.047036 3.294182 4.037722 33 H 3.250921 3.868824 7.398659 2.520908 2.072708 34 H 3.180735 2.292146 6.432465 3.337899 2.055079 35 H 4.378750 4.994740 6.932773 2.495477 5.172112 36 H 4.823061 3.999350 5.441047 3.070642 5.113312 37 H 3.908739 4.695662 7.048287 3.821493 5.900650 38 H 5.136577 4.527646 6.317996 0.971577 2.520436 39 H 6.388161 4.477818 4.487767 2.325220 3.903607 40 H 6.927742 2.574646 2.601779 5.816454 4.980479 41 H 8.293885 5.180879 2.587313 4.749076 5.422146 42 H 5.646003 2.965585 5.842206 4.860509 2.124513 43 H 2.444681 6.784657 11.051938 6.066716 6.573451 44 H 7.932854 5.979218 6.582488 4.657576 3.120407 45 H 4.431690 8.663914 12.603857 6.943628 7.931480 46 H 4.881840 7.407808 10.055036 3.920889 6.127549 47 H 6.771004 10.814735 14.443660 8.405947 9.653423 48 H 7.094600 9.859503 12.301045 6.166444 8.256719 6 7 8 9 10 6 N 0.000000 7 N 5.183003 0.000000 8 N 7.004660 2.252489 0.000000 9 N 7.585280 10.849551 12.931964 0.000000 10 C 3.196131 2.957058 4.400720 10.313253 0.000000 11 C 2.477244 4.453862 5.823878 10.000093 1.553948 12 C 3.552300 2.418760 3.593668 10.376165 1.543390 13 C 4.629817 3.287478 4.147084 11.734623 1.526369 14 C 2.979507 5.374466 6.881614 10.003657 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497830 4.074244 4.237534 12.850925 2.558710 17 C 5.430627 3.615932 4.528895 12.091673 2.539367 18 C 1.375108 6.043206 7.790772 6.845652 4.381684 19 C 6.820591 4.963914 4.700953 14.136326 3.846561 20 C 6.765710 4.583530 4.966756 13.437994 3.828483 21 C 6.058542 2.197211 1.319333 12.410382 3.519471 22 C 2.308199 6.444263 7.888271 7.757175 4.737671 23 C 7.342040 5.152947 5.027514 14.378008 4.311168 24 C 2.445797 6.799593 8.708880 5.379374 5.489850 25 C 6.488032 1.320565 1.351530 11.993219 4.057532 26 C 3.731521 7.950539 9.767522 4.820270 6.767903 27 C 2.814649 6.664935 8.758821 4.822745 5.556616 28 C 4.861066 8.834299 10.739958 3.501491 7.865025 29 C 4.195753 7.693145 9.828273 3.503690 6.846306 30 C 5.051555 8.723340 10.772343 2.586546 7.903951 31 C 6.444538 9.869357 11.943013 1.159134 9.221515 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983591 2.711940 4.198174 9.398792 2.148316 34 H 3.948005 3.294560 3.911826 10.978556 2.193775 35 H 2.718302 5.308205 7.079379 9.188232 2.805300 36 H 4.009938 5.448552 6.768672 10.943997 2.747712 37 H 3.225479 6.382628 7.832362 10.058920 3.485065 38 H 3.771868 2.024619 4.126165 9.658199 1.926766 39 H 5.186274 3.568069 4.906328 11.371184 2.703085 40 H 7.562352 5.763746 5.177804 14.987351 4.705402 41 H 7.497676 5.195361 5.611246 13.830288 4.698548 42 H 6.360674 3.221403 2.146714 12.972855 3.912056 43 H 3.347149 7.273252 8.611671 7.729907 5.745990 44 H 7.220650 2.096426 2.142850 12.235954 4.891906 45 H 4.092255 8.317180 9.970088 5.620736 7.052054 46 H 2.429821 5.952228 8.106625 5.641594 4.783913 47 H 5.825497 9.764319 11.602608 3.480167 8.838629 48 H 4.822834 7.866967 10.067265 3.484238 7.180188 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061553 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858308 4.479688 17 C 3.531868 3.652837 1.392085 3.569158 4.867825 18 C 3.658556 4.376079 5.854065 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869310 5.811212 20 C 4.705961 4.807708 2.431211 4.633200 6.121450 21 C 4.792490 2.524273 3.430218 5.995455 5.367906 22 C 3.902427 4.461882 6.132113 4.768145 2.429738 23 C 5.048239 5.069986 2.784825 5.167894 6.493156 24 C 4.915216 5.508052 6.981462 5.285541 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151605 26 C 6.145261 6.625465 8.270998 6.570160 4.715963 27 C 5.181856 5.786564 6.988441 5.292996 4.101436 28 C 7.329151 7.760186 9.367132 7.627591 5.958359 29 C 6.539213 7.055033 8.251936 6.554668 5.483143 30 C 7.503372 7.952813 9.363890 7.625709 6.284007 31 C 8.874732 9.279151 10.659612 8.923503 7.692764 32 H 1.090909 2.809888 2.624657 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157846 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000038 35 H 2.150169 4.148587 3.528801 1.086877 2.711539 36 H 2.164087 4.222812 2.687515 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687094 3.747319 3.731809 39 H 3.705781 3.898969 2.123131 3.542351 4.879642 40 H 5.157657 5.039497 3.415598 5.665197 6.461242 41 H 5.579980 5.722163 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750654 6.231083 5.504985 43 H 4.934606 5.319151 7.125326 5.813647 3.485945 44 H 6.436955 4.441599 4.785245 7.210739 7.007645 45 H 6.334621 6.780217 8.538493 6.894188 4.845172 46 H 4.521984 5.207536 6.144324 4.512493 3.688532 47 H 8.268992 8.651639 10.348436 8.608257 6.854203 48 H 6.997462 7.504633 8.500748 6.866482 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608852 6.740132 0.000000 19 C 1.380129 2.779812 7.963803 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188878 6.810073 4.132190 4.811312 22 C 6.622010 7.215991 1.368383 7.974848 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873374 7.707100 1.466545 9.218336 9.076055 25 C 4.522073 4.152407 7.324300 5.119993 4.785253 26 C 9.082692 9.060443 2.503789 10.443885 10.427437 27 C 8.062444 7.476690 2.472041 9.353532 8.844233 28 C 10.269842 10.044236 3.769026 11.621621 11.421970 29 C 9.376124 8.636390 3.748345 10.648623 9.991172 30 C 10.406903 9.859903 4.259135 11.720179 11.229660 31 C 11.747964 11.072213 5.686526 13.045307 12.430075 32 H 2.760758 3.816053 4.307098 3.974603 4.780513 33 H 4.116627 4.454892 3.600492 5.440115 5.705876 34 H 2.947705 4.203569 4.620004 4.235614 5.206030 35 H 4.577520 3.790578 4.033220 5.596525 4.954525 36 H 3.410560 2.925402 5.315526 4.185842 3.783054 37 H 4.577639 4.560712 4.306408 5.530252 5.511776 38 H 3.955555 2.861756 4.878234 5.004390 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627496 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337455 4.694720 7.037925 4.003432 5.209354 43 H 7.533538 8.247663 2.209210 8.877614 9.507127 44 H 5.391182 4.668303 8.064580 5.860719 5.183906 45 H 9.207923 9.454703 2.733980 10.574560 10.798421 46 H 7.297926 6.518262 2.654316 8.542090 7.872330 47 H 11.200141 11.071680 4.642962 12.561960 12.449133 48 H 9.711854 8.716082 4.613208 10.926807 10.033999 21 22 23 24 25 21 C 0.000000 22 C 6.779106 0.000000 23 C 4.763975 8.793902 0.000000 24 C 7.855568 2.533940 9.729633 0.000000 25 C 2.084465 7.646397 5.213780 8.082015 0.000000 26 C 8.894185 3.025432 11.029767 1.398348 9.194418 27 C 8.061323 3.762843 9.671651 1.398261 7.945354 28 C 9.963829 4.404580 12.121821 2.416876 10.058860 29 C 9.225579 4.943088 10.895417 2.416971 8.927069 30 C 10.118808 5.206623 12.066169 2.792830 9.941440 31 C 11.367653 6.610790 13.329289 4.220241 11.045787 32 H 4.770653 4.224788 4.817996 5.677295 5.910542 33 H 3.242814 3.771057 6.090846 4.616638 3.878311 34 H 2.644687 4.384656 5.191431 5.897541 4.125513 35 H 6.310059 4.835076 5.723785 4.810861 6.487525 36 H 5.977611 5.788435 4.313068 6.336925 6.423139 37 H 6.866266 4.695709 5.916853 5.335826 7.509461 38 H 3.744256 5.583457 5.056317 5.568232 3.225020 39 H 4.677007 7.180480 3.364923 7.309979 4.235176 40 H 4.579955 8.490243 2.155678 9.945888 5.813358 41 H 5.646064 9.351301 2.135780 9.736808 5.299498 42 H 1.077184 6.804312 4.890064 8.198335 3.140979 43 H 7.494798 1.076210 9.760311 2.939979 8.429553 44 H 3.124942 8.495847 5.741656 8.693352 1.076915 45 H 9.011454 2.729677 11.279777 2.155525 9.531985 46 H 7.459902 4.019055 8.763177 2.137852 7.239048 47 H 10.810591 5.065862 13.112110 3.397103 10.963990 48 H 9.577606 5.880652 11.040684 3.397268 9.060452 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447278 2.448242 1.427412 32 H 6.801118 6.111397 8.060215 7.485266 8.364350 33 H 5.683070 4.930832 6.780147 6.161291 6.991103 34 H 6.904071 6.389515 8.132985 7.699882 8.489140 35 H 6.154072 4.566849 7.078237 5.745395 6.907983 36 H 7.641031 6.261810 8.679115 7.487934 8.616831 37 H 6.509846 5.479135 7.585262 6.717496 7.680354 38 H 6.877189 5.237913 7.731417 6.311403 7.489393 39 H 8.691695 6.901284 9.567390 7.968600 9.250520 40 H 11.114510 10.187384 12.340976 11.509896 12.527418 41 H 11.112880 9.373156 12.032938 10.440332 11.731625 42 H 9.171240 8.561811 10.321329 9.782340 10.604340 43 H 2.918822 4.306079 4.251699 5.305728 5.288017 44 H 9.808535 8.415154 10.570419 9.286761 10.334992 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306414 3.327111 0.000000 34 H 9.856687 2.570083 1.773806 0.000000 35 H 8.143557 3.051623 4.220269 4.676700 0.000000 36 H 9.884985 2.508026 4.710711 4.521310 1.771463 37 H 8.978655 2.481899 4.887174 4.824643 1.768657 38 H 8.657703 4.021543 2.529933 3.476781 3.440754 39 H 10.394501 4.259547 4.486746 4.652163 3.443397 40 H 13.879119 4.514131 6.118355 4.702426 6.482706 41 H 12.867566 5.747764 6.554957 6.208622 5.499040 42 H 11.900101 4.686923 3.637227 2.543453 6.701525 43 H 6.622182 5.159573 4.588953 5.145645 5.893027 44 H 11.350342 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839148 5.867975 6.892915 6.635780 46 H 4.588670 5.532924 4.465433 5.913587 3.687775 47 H 2.665194 8.940581 7.656427 8.957676 8.102581 48 H 2.666931 8.006108 6.664018 8.250494 5.947628 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922982 4.784951 0.000000 39 H 3.028817 4.587623 2.402014 0.000000 40 H 5.014955 6.205167 5.974232 4.938198 0.000000 41 H 4.424298 6.190694 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555045 5.339317 4.215650 43 H 6.831302 5.669613 6.558445 8.232410 9.326656 44 H 7.099122 8.263963 3.743660 4.595569 6.582400 45 H 7.974345 6.750581 7.385399 9.197515 11.157812 46 H 5.407387 4.835848 4.356430 5.888411 9.426296 47 H 9.672786 8.510444 8.749158 10.620538 13.244716 48 H 7.710266 7.102961 6.418302 7.943954 11.844287 41 42 43 44 45 41 H 0.000000 42 H 6.129889 0.000000 43 H 10.389995 7.450777 0.000000 44 H 5.499780 4.153195 9.282432 0.000000 45 H 11.556347 9.167816 2.261199 10.224027 0.000000 46 H 8.355391 8.021527 4.768571 7.681458 4.279781 47 H 13.081439 11.122964 4.704107 11.483400 2.451529 48 H 10.377534 10.221818 6.322814 9.308897 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624337 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3689738827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3291409468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1342. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000369 -0.000003416 -0.000002051 2 9 0.000000177 -0.000003796 -0.000001389 3 9 0.000000407 -0.000000414 -0.000001657 4 8 -0.000000063 0.000001449 0.000000527 5 7 -0.000000820 -0.000001928 0.000002868 6 7 0.000000327 0.000000243 -0.000001244 7 7 -0.000001009 -0.000000260 0.000003926 8 7 -0.000001327 -0.000002470 0.000004890 9 7 -0.000000262 0.000005639 0.000001910 10 6 0.000000036 -0.000000379 -0.000000214 11 6 0.000000508 -0.000000707 -0.000002140 12 6 -0.000000406 -0.000001986 0.000001227 13 6 0.000000136 -0.000000401 -0.000000609 14 6 0.000000932 0.000001058 -0.000003450 15 6 0.000000426 -0.000001121 -0.000001805 16 6 0.000000193 -0.000002094 -0.000001200 17 6 0.000000168 0.000001314 -0.000000405 18 6 0.000000215 -0.000000552 -0.000001016 19 6 0.000000299 -0.000002144 -0.000001551 20 6 0.000000252 0.000001333 -0.000000756 21 6 -0.000001031 -0.000003260 0.000003394 22 6 0.000000255 -0.000002580 -0.000001405 23 6 0.000000322 -0.000000406 -0.000001296 24 6 0.000000137 0.000000741 -0.000000397 25 6 -0.000001379 -0.000000713 0.000005073 26 6 0.000000063 0.000000076 -0.000000309 27 6 0.000000073 0.000002688 0.000000125 28 6 -0.000000014 0.000001317 0.000000352 29 6 -0.000000069 0.000003965 0.000000661 30 6 -0.000000096 0.000003279 0.000000814 31 6 0.000000022 0.000004644 0.000001319 32 1 0.000000625 -0.000002017 -0.000002796 33 1 -0.000000511 -0.000001710 0.000001707 34 1 -0.000000303 -0.000003455 0.000000582 35 1 0.000000825 0.000002350 -0.000002796 36 1 0.000001010 0.000001355 -0.000003697 37 1 0.000001271 0.000000755 -0.000004817 38 1 -0.000000408 0.000001514 0.000001859 39 1 0.000000119 0.000002649 0.000000019 40 1 0.000000348 -0.000003499 -0.000001980 41 1 0.000000275 0.000002665 -0.000000603 42 1 -0.000000917 -0.000004661 0.000002751 43 1 0.000000175 -0.000003503 -0.000001329 44 1 -0.000001567 0.000000349 0.000006175 45 1 0.000000125 -0.000001417 -0.000000730 46 1 0.000000140 0.000003201 0.000000041 47 1 -0.000000027 0.000000823 0.000000338 48 1 -0.000000022 0.000005483 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000017 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= -1.50D-11 DEPred=-2.23D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.90141433D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 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0.00000 -0.00000 -0.00000 0.00403 D86 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13595 D87 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -3.03549 0.00000 0.00000 0.00002 0.00002 -3.03547 D90 0.10635 0.00000 0.00000 0.00002 0.00002 0.10636 D91 0.11190 0.00000 0.00000 0.00002 0.00002 0.11192 D92 -3.02945 0.00000 0.00000 0.00002 0.00002 -3.02943 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D94 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D95 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D98 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D99 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13761 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01255 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000015 0.000004 NO Predicted change in Energy=-2.132562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591625 2.605003 2 9 0 -3.552940 -0.920444 1.743600 3 9 0 -6.929928 -0.948418 -1.487219 4 8 0 -0.781897 0.294397 -1.226499 5 7 0 -2.161042 1.985835 0.795418 6 7 0 1.557121 -1.052901 0.243443 7 7 0 -1.950184 2.721878 -0.316300 8 7 0 -3.767398 3.465821 0.787325 9 7 0 8.635604 0.817431 -1.739840 10 6 0 -1.499673 -0.194228 -0.122513 11 6 0 -0.867841 -1.558428 0.270552 12 6 0 -1.360712 0.809224 1.041888 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485098 -0.938205 15 6 0 0.485777 -1.379698 0.890913 16 6 0 -3.928623 -0.755492 0.453839 17 6 0 -3.409843 -0.237397 -1.795166 18 6 0 2.648439 -0.944557 1.073026 19 6 0 -5.262026 -0.945815 0.152889 20 6 0 -4.739063 -0.419193 -2.150572 21 6 0 -3.254275 2.433122 1.428321 22 6 0 2.387832 -1.199259 2.391997 23 6 0 -5.642920 -0.770315 -1.165491 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938416 3.596711 -0.272057 26 6 0 5.117092 -0.566039 1.250327 27 6 0 4.007920 -0.215451 -0.858606 28 6 0 6.324077 -0.208086 0.682060 29 6 0 5.210720 0.143310 -1.437223 30 6 0 6.377861 0.149769 -0.668838 31 6 0 7.623590 0.518343 -1.260294 32 1 0 -1.528126 -1.995595 1.020880 33 1 0 -0.314378 1.100774 1.115754 34 1 0 -1.681936 0.381184 1.986594 35 1 0 -0.089571 -2.061821 -1.669580 36 1 0 -1.750886 -2.614207 -1.399429 37 1 0 -0.400410 -3.461577 -0.634105 38 1 0 -1.004130 1.236107 -1.314572 39 1 0 -2.679877 0.031743 -2.543819 40 1 0 -5.973355 -1.216749 0.917405 41 1 0 -5.075842 -0.292641 -3.168441 42 1 0 -3.625284 1.984723 2.334752 43 1 0 3.061752 -1.176712 3.230776 44 1 0 -3.056492 4.353963 -1.028610 45 1 0 5.093241 -0.849796 2.293112 46 1 0 3.098781 -0.222773 -1.441255 47 1 0 7.227966 -0.206490 1.273746 48 1 0 5.254328 0.419961 -2.480721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425028 0.000000 3 F 8.712898 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945826 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327358 8.662339 3.073589 4.833563 7 N 5.861037 4.480907 6.296029 2.843593 1.349866 8 N 7.011087 4.494416 5.887330 4.798608 2.184217 9 N 9.332587 12.795123 15.667413 9.445973 11.151694 10 C 3.792998 2.868043 5.649681 1.404544 2.456152 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549699 2.879239 6.364107 2.397010 1.444192 13 C 4.968301 2.362241 4.123332 2.410544 2.824994 14 C 3.953189 4.167453 6.369394 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282708 16 C 5.203664 1.353452 3.579491 3.718560 3.279618 17 C 6.194919 3.606923 3.604356 2.740856 3.635023 18 C 2.534962 6.237576 9.914635 4.311615 5.638739 19 C 6.511296 2.334948 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125808 4.594476 21 C 5.787857 3.381569 5.783219 4.211279 1.340071 22 C 1.711849 5.982552 10.096133 5.037033 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057439 5.101442 6.625312 25 C 6.977962 4.984497 6.169846 4.057932 2.082963 26 C 4.699758 8.691282 12.360060 6.455470 7.725946 27 C 4.959936 8.027148 10.980388 4.830904 6.755558 28 C 6.070184 9.959407 13.450744 7.374954 8.764895 29 C 6.275319 9.383547 12.189738 5.998224 7.919752 30 C 6.752023 10.275506 13.378080 7.182899 8.855962 31 C 8.175698 11.662260 14.629004 8.408537 10.105370 32 H 2.792024 2.403778 6.047033 3.294182 4.037723 33 H 3.250930 3.868824 7.398660 2.520906 2.072708 34 H 3.180736 2.292147 6.432468 3.337899 2.055079 35 H 4.378748 4.994744 6.932778 2.495476 5.172111 36 H 4.823059 3.999358 5.441051 3.070639 5.113313 37 H 3.908735 4.695667 7.048289 3.821493 5.900650 38 H 5.136584 4.527644 6.317994 0.971577 2.520436 39 H 6.388162 4.477818 4.487767 2.325220 3.903610 40 H 6.927740 2.574646 2.601778 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646003 2.965584 5.842214 4.860511 2.124513 43 H 2.444682 6.784654 11.051936 6.066721 6.573451 44 H 7.932861 5.979212 6.582483 4.657576 3.120407 45 H 4.431690 8.663914 12.603858 6.943636 7.931489 46 H 4.881839 7.407796 10.055033 3.920873 6.127512 47 H 6.771005 10.814732 14.443661 8.405951 9.653422 48 H 7.094600 9.859491 12.301042 6.166429 8.256681 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585280 10.849530 12.931937 0.000000 10 C 3.196128 2.957057 4.400720 10.313246 0.000000 11 C 2.477244 4.453861 5.823878 10.000093 1.553948 12 C 3.552291 2.418759 3.593668 10.376146 1.543390 13 C 4.629815 3.287476 4.147085 11.734618 1.526369 14 C 2.979509 5.374464 6.881616 10.003663 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074240 4.237533 12.850919 2.558710 17 C 5.430627 3.615931 4.528899 12.091671 2.539367 18 C 1.375108 6.043204 7.790765 6.845652 4.381682 19 C 6.820589 4.963910 4.700952 14.136321 3.846561 20 C 6.765710 4.583528 4.966761 13.437993 3.828483 21 C 6.058533 2.197211 1.319333 12.410356 3.519471 22 C 2.308199 6.444267 7.888270 7.757175 4.737672 23 C 7.342039 5.152944 5.027516 14.378006 4.311168 24 C 2.445796 6.799585 8.708867 5.379374 5.489847 25 C 6.488026 1.320565 1.351530 11.993195 4.057532 26 C 3.731520 7.950542 9.767519 4.820271 6.767903 27 C 2.814649 6.664909 8.758791 4.822745 5.556606 28 C 4.861066 8.834297 10.739951 3.501492 7.865023 29 C 4.195753 7.693116 9.828240 3.503690 6.846296 30 C 5.051555 8.723323 10.772321 2.586546 7.903945 31 C 6.444538 9.869338 11.942988 1.159134 9.221509 32 H 3.318408 4.921457 5.907280 10.901197 2.133795 33 H 2.983580 2.711940 4.198173 9.398770 2.148315 34 H 3.947995 3.294560 3.911826 10.978536 2.193775 35 H 2.718304 5.308204 7.079380 9.188237 2.805301 36 H 4.009940 5.448550 6.768675 10.944002 2.747712 37 H 3.225484 6.382627 7.832364 10.058932 3.485065 38 H 3.771866 2.024619 4.126166 9.658189 1.926766 39 H 5.186274 3.568069 4.906334 11.371183 2.703085 40 H 7.562350 5.763741 5.177801 14.987345 4.705402 41 H 7.497676 5.195360 5.611252 13.830289 4.698548 42 H 6.360664 3.221403 2.146714 12.972827 3.912058 43 H 3.347149 7.273257 8.611670 7.729907 5.745992 44 H 7.220645 2.096426 2.142850 12.235931 4.891905 45 H 4.092253 8.317194 9.970099 5.620737 7.052058 46 H 2.429822 5.952188 8.106584 5.641594 4.783897 47 H 5.825497 9.764324 11.602607 3.480167 8.838629 48 H 4.822834 7.866927 10.067221 3.484237 7.180175 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376072 5.854063 4.257387 2.213509 19 C 4.438243 4.369294 2.442852 4.869314 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430221 5.995457 5.367904 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167897 6.493155 24 C 4.915216 5.508041 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151605 26 C 6.145260 6.625462 8.270998 6.570159 4.715963 27 C 5.181856 5.786540 6.988435 5.293006 4.101437 28 C 7.329150 7.760179 9.367131 7.627591 5.958359 29 C 6.539214 7.055009 8.251928 6.554678 5.483143 30 C 7.503372 7.952797 9.363885 7.625714 6.284007 31 C 8.874732 9.279134 10.659607 8.923509 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157844 2.616017 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728595 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705780 3.898970 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665202 6.461241 41 H 5.579978 5.722164 3.413909 5.319238 6.970771 42 H 4.941490 2.860346 3.750658 6.231086 5.504981 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436954 4.441599 4.785242 7.210738 7.007646 45 H 6.334620 6.780222 8.538496 6.894181 4.845171 46 H 4.521985 5.207504 6.144314 4.512509 3.688532 47 H 8.268992 8.651637 10.348436 8.608254 6.854202 48 H 6.997463 7.504603 8.500738 6.866496 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608849 6.740132 0.000000 19 C 1.380129 2.779812 7.963800 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401708 4.188883 6.810065 4.132191 4.811318 22 C 6.622008 7.215992 1.368383 7.974846 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873370 7.707100 1.466545 9.218334 9.076055 25 C 4.522069 4.152408 7.324296 5.119989 4.785253 26 C 9.082690 9.060445 2.503789 10.443883 10.427439 27 C 8.062436 7.476686 2.472041 9.353527 8.844230 28 C 10.269839 10.044237 3.769026 11.621620 11.421971 29 C 9.376116 8.636386 3.748345 10.648618 9.991169 30 C 10.406898 9.859902 4.259134 11.720175 11.229660 31 C 11.747958 11.072211 5.686526 13.045303 12.430074 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116628 4.454892 3.600485 5.440115 5.705877 34 H 2.947707 4.203571 4.619994 4.235616 5.206032 35 H 4.577524 3.790581 4.033221 5.596531 4.954529 36 H 3.410566 2.925401 5.315527 4.185848 3.783055 37 H 4.577642 4.560711 4.306411 5.530256 5.511777 38 H 3.955554 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627493 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390064 1.079580 42 H 3.337458 4.694727 7.037914 4.003437 5.209363 43 H 7.533536 8.247664 2.209210 8.877612 9.507127 44 H 5.391177 4.668302 8.064578 5.860713 5.183904 45 H 9.207924 9.454707 2.733980 10.574560 10.798423 46 H 7.297916 6.518255 2.654315 8.542083 7.872325 47 H 11.200140 11.071682 4.642962 12.561959 12.449135 48 H 9.711845 8.716075 4.613208 10.926800 10.033995 21 22 23 24 25 21 C 0.000000 22 C 6.779103 0.000000 23 C 4.763979 8.793900 0.000000 24 C 7.855554 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213778 8.082005 0.000000 26 C 8.894180 3.025432 11.029767 1.398348 9.194420 27 C 8.061294 3.762843 9.671647 1.398261 7.945326 28 C 9.963820 4.404580 12.121821 2.416876 10.058856 29 C 9.225547 4.943087 10.895414 2.416971 8.927038 30 C 10.118786 5.206622 12.066167 2.792830 9.941422 31 C 11.367628 6.610790 13.329287 4.220241 11.045765 32 H 4.770654 4.224788 4.817994 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616624 3.878311 34 H 2.644687 4.384651 5.191433 5.897528 4.125513 35 H 6.310060 4.835075 5.723790 4.810863 6.487525 36 H 5.977615 5.788434 4.313072 6.336927 6.423138 37 H 6.866267 4.695708 5.916855 5.335832 7.509460 38 H 3.744257 5.583463 5.056315 5.568230 3.225020 39 H 4.677013 7.180482 3.364922 7.309980 4.235179 40 H 4.579955 8.490240 2.155678 9.945885 5.813353 41 H 5.646071 9.351302 2.135780 9.736809 5.299500 42 H 1.077184 6.804306 4.890071 8.198319 3.140979 43 H 7.494795 1.076210 9.760309 2.939979 8.429557 44 H 3.124942 8.495851 5.741652 8.693344 1.076915 45 H 9.011461 2.729678 11.279778 2.155525 9.532000 46 H 7.459864 4.019054 8.763171 2.137852 7.239007 47 H 10.810588 5.065863 13.112111 3.397103 10.963994 48 H 9.577566 5.880651 11.040679 3.397268 9.060408 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801118 6.111398 8.060215 7.485267 8.364350 33 H 5.683067 4.930802 6.780139 6.161261 6.991083 34 H 6.904064 6.389491 8.132975 7.699858 8.489122 35 H 6.154069 4.566859 7.078236 5.745405 6.907988 36 H 7.641029 6.261819 8.679115 7.487943 8.616836 37 H 6.509844 5.479153 7.585263 6.717514 7.680364 38 H 6.877194 5.237898 7.731419 6.311387 7.489385 39 H 8.691698 6.901281 9.567393 7.968596 9.250519 40 H 11.114508 10.187378 12.340973 11.509890 12.527413 41 H 11.112883 9.373155 12.032940 10.440332 11.731626 42 H 9.171232 8.561782 10.321316 9.782308 10.604316 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808539 8.415127 10.570418 9.286729 10.334974 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306393 3.327114 0.000000 34 H 9.856668 2.570085 1.773806 0.000000 35 H 8.143563 3.051623 4.220265 4.676699 0.000000 36 H 9.884990 2.508026 4.710710 4.521313 1.771463 37 H 8.978667 2.481899 4.887173 4.824643 1.768657 38 H 8.657694 4.021543 2.529932 3.476781 3.440753 39 H 10.394501 4.259544 4.486746 4.652164 3.443398 40 H 13.879114 4.514130 6.118355 4.702428 6.482712 41 H 12.867567 5.747761 6.554958 6.208625 5.499043 42 H 11.900074 4.686925 3.637227 2.543453 6.701527 43 H 6.622181 5.159573 4.588956 5.145640 5.893026 44 H 11.350321 6.844940 4.764527 5.173377 7.097587 45 H 4.571779 6.839146 5.867984 6.892916 6.635772 46 H 4.588670 5.532926 4.465392 5.913558 3.687793 47 H 2.665194 8.940580 7.656425 8.957670 8.102578 48 H 2.666931 8.006110 6.663980 8.250465 5.947643 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922979 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014963 6.205171 5.974230 4.938198 0.000000 41 H 4.424297 6.190693 4.727869 2.497203 4.284116 42 H 6.213504 6.991145 4.555046 5.339324 4.215653 43 H 6.831301 5.669611 6.558451 8.232413 9.326653 44 H 7.099120 8.263962 3.743660 4.595571 6.582393 45 H 7.974339 6.750571 7.385411 9.197520 11.157812 46 H 5.407400 4.835875 4.356404 5.888405 9.426288 47 H 9.672784 8.510441 8.749164 10.620542 13.244715 48 H 7.710279 7.102985 6.418278 7.943948 11.844279 41 42 43 44 45 41 H 0.000000 42 H 6.129898 0.000000 43 H 10.389995 7.450770 0.000000 44 H 5.499780 4.153195 9.282438 0.000000 45 H 11.556350 9.167819 2.261202 10.224044 0.000000 46 H 8.355388 8.021491 4.768569 7.681417 4.279781 47 H 13.081442 11.122957 4.704108 11.483407 2.451530 48 H 10.377532 10.221779 6.322813 9.308852 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693508410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295179031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3339 1619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1519 397. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000392 -0.000003539 -0.000002091 2 9 0.000000198 -0.000003792 -0.000001416 3 9 0.000000390 -0.000000420 -0.000001668 4 8 -0.000000058 0.000001423 0.000000517 5 7 -0.000000875 -0.000001935 0.000002904 6 7 0.000000301 0.000000196 -0.000001241 7 7 -0.000001012 -0.000000228 0.000003931 8 7 -0.000001379 -0.000002542 0.000004861 9 7 -0.000000178 0.000005659 0.000001893 10 6 0.000000063 -0.000000372 -0.000000259 11 6 0.000000516 -0.000000699 -0.000002091 12 6 -0.000000387 -0.000001996 0.000001213 13 6 0.000000118 -0.000000422 -0.000000603 14 6 0.000000932 0.000001059 -0.000003436 15 6 0.000000365 -0.000001031 -0.000001800 16 6 0.000000255 -0.000002079 -0.000001176 17 6 0.000000165 0.000001324 -0.000000406 18 6 0.000000311 -0.000000595 -0.000001009 19 6 0.000000277 -0.000002157 -0.000001548 20 6 0.000000271 0.000001341 -0.000000769 21 6 -0.000001007 -0.000003228 0.000003369 22 6 0.000000194 -0.000002478 -0.000001389 23 6 0.000000321 -0.000000405 -0.000001299 24 6 0.000000136 0.000000735 -0.000000423 25 6 -0.000001331 -0.000000666 0.000005108 26 6 0.000000121 0.000000116 -0.000000331 27 6 0.000000143 0.000002691 0.000000092 28 6 -0.000000007 0.000001381 0.000000148 29 6 0.000000123 0.000003955 0.000000769 30 6 -0.000000001 0.000003303 0.000000782 31 6 -0.000000391 0.000004521 0.000001466 32 1 0.000000638 -0.000002016 -0.000002805 33 1 -0.000000514 -0.000001722 0.000001720 34 1 -0.000000336 -0.000003450 0.000000595 35 1 0.000000825 0.000002353 -0.000002801 36 1 0.000001008 0.000001360 -0.000003698 37 1 0.000001266 0.000000757 -0.000004820 38 1 -0.000000401 0.000001520 0.000001852 39 1 0.000000110 0.000002654 0.000000030 40 1 0.000000348 -0.000003508 -0.000001972 41 1 0.000000272 0.000002669 -0.000000593 42 1 -0.000000924 -0.000004663 0.000002746 43 1 0.000000184 -0.000003490 -0.000001318 44 1 -0.000001568 0.000000353 0.000006179 45 1 0.000000117 -0.000001396 -0.000000706 46 1 0.000000128 0.000003180 0.000000035 47 1 -0.000000080 0.000000835 0.000000337 48 1 -0.000000041 0.000005443 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000034 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= -2.46D-11 DEPred=-2.13D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.35274763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 0.00000 0.00000 0.00000 0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A3 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91177 A5 2.26976 -0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 A7 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A8 1.79064 -0.00000 0.00000 -0.00000 -0.00000 1.79064 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A11 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A12 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A13 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A14 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A15 1.93690 0.00000 0.00000 -0.00000 -0.00000 1.93689 A16 1.94658 -0.00000 0.00000 0.00000 0.00000 1.94658 A17 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 -0.00000 0.00000 -0.00000 -0.00000 1.91668 A20 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A22 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A23 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A24 1.88792 0.00000 0.00000 0.00000 0.00000 1.88792 A25 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A31 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.90277 -0.00000 0.00000 -0.00000 -0.00000 1.90277 A34 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A35 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11866 0.00000 0.00000 -0.00000 -0.00000 2.11866 A38 2.17793 -0.00000 0.00000 0.00000 0.00000 2.17793 A39 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 A41 2.16018 0.00000 0.00000 0.00000 0.00000 2.16018 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 -0.00000 -0.00000 1.99950 A46 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A47 2.21102 0.00000 0.00000 0.00000 0.00000 2.21102 A48 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A49 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A56 2.21518 -0.00000 0.00000 -0.00000 -0.00000 2.21518 A57 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A58 2.10871 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09034 A78 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A79 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A83 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A84 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D3 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D4 3.13503 -0.00000 0.00000 0.00000 0.00000 3.13504 D5 -2.87138 0.00000 0.00000 0.00000 0.00000 -2.87138 D6 -0.79459 -0.00000 0.00000 0.00001 0.00001 -0.79458 D7 1.32971 -0.00000 0.00000 0.00000 0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 -0.00000 0.00000 -0.00001 -0.00001 -1.01600 D11 1.05723 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0.00000 -0.00000 -0.00000 -3.13762 D102 0.01255 -0.00000 0.00000 -0.00001 -0.00001 0.01255 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D105 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.286078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735230 -1.591603 2.605003 2 9 0 -3.552946 -0.920473 1.743589 3 9 0 -6.929920 -0.948429 -1.487244 4 8 0 -0.781896 0.294421 -1.226483 5 7 0 -2.161064 1.985834 0.795441 6 7 0 1.557126 -1.052893 0.243441 7 7 0 -1.950197 2.721892 -0.316265 8 7 0 -3.767429 3.465810 0.787346 9 7 0 8.635622 0.817374 -1.739859 10 6 0 -1.499676 -0.194217 -0.122504 11 6 0 -0.867837 -1.558416 0.270552 12 6 0 -1.360729 0.809225 1.041906 13 6 0 -2.968094 -0.399478 -0.485019 14 6 0 -0.773106 -2.485079 -0.938212 15 6 0 0.485781 -1.379684 0.890911 16 6 0 -3.928624 -0.755507 0.453829 17 6 0 -3.409838 -0.237378 -1.795167 18 6 0 2.648444 -0.944545 1.073023 19 6 0 -5.262024 -0.945835 0.152871 20 6 0 -4.739056 -0.419179 -2.150581 21 6 0 -3.254308 2.433106 1.428336 22 6 0 2.387835 -1.199237 2.391996 23 6 0 -5.642914 -0.770320 -1.165508 24 6 0 3.942553 -0.573192 0.491529 25 6 0 -2.938435 3.596719 -0.272023 26 6 0 5.117091 -0.565988 1.250334 27 6 0 4.007938 -0.215511 -0.858627 28 6 0 6.324078 -0.208051 0.682063 29 6 0 5.210741 0.143236 -1.437248 30 6 0 6.377873 0.149741 -0.668851 31 6 0 7.623604 0.518300 -1.260311 32 1 0 -1.528118 -1.995592 1.020878 33 1 0 -0.314398 1.100780 1.115785 34 1 0 -1.681960 0.381174 1.986605 35 1 0 -0.089568 -2.061794 -1.669586 36 1 0 -1.750879 -2.614190 -1.399434 37 1 0 -0.400397 -3.461558 -0.634118 38 1 0 -1.004131 1.236132 -1.314547 39 1 0 -2.679871 0.031778 -2.543813 40 1 0 -5.973354 -1.216785 0.917381 41 1 0 -5.075831 -0.292615 -3.168449 42 1 0 -3.625324 1.984694 2.334757 43 1 0 3.061755 -1.176689 3.230775 44 1 0 -3.056506 4.353979 -1.028569 45 1 0 5.093232 -0.849693 2.293133 46 1 0 3.098805 -0.222868 -1.441286 47 1 0 7.227960 -0.206416 1.273759 48 1 0 5.254357 0.419837 -2.480759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425031 0.000000 3 F 8.712903 4.673652 0.000000 4 O 4.532002 4.239813 6.277808 0.000000 5 N 4.945815 3.359009 6.046696 2.975090 0.000000 6 N 2.557870 5.327365 8.662340 3.073590 4.833581 7 N 5.861021 4.480919 6.296038 2.843596 1.349866 8 N 7.011080 4.494428 5.887326 4.798606 2.184217 9 N 9.332587 12.795144 15.667417 9.445987 11.151747 10 C 3.792991 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128357 6.341197 2.383591 3.809155 12 C 3.549689 2.879241 6.364105 2.397010 1.444192 13 C 4.968300 2.362242 4.123332 2.410545 2.824994 14 C 3.953194 4.167440 6.369387 2.794423 4.992098 15 C 1.745063 4.153221 7.799630 2.982112 4.282712 16 C 5.203666 1.353452 3.579491 3.718561 3.279622 17 C 6.194918 3.606923 3.604356 2.740856 3.635018 18 C 2.534962 6.237586 9.914638 4.311612 5.638754 19 C 6.511300 2.334947 2.339200 4.848959 4.315500 20 C 7.345608 4.101550 2.349470 4.125808 4.594472 21 C 5.787852 3.381577 5.783209 4.211277 1.340071 22 C 1.711849 5.982559 10.096136 5.037023 5.778075 23 C 7.454661 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607283 11.057441 5.101444 6.625339 25 C 6.977949 4.984510 6.169853 4.057933 2.082963 26 C 4.699758 8.691289 12.360059 6.455461 7.725948 27 C 4.959938 8.027171 10.980395 4.830928 6.755624 28 C 6.070184 9.959416 13.450744 7.374950 8.764908 29 C 6.275321 9.383571 12.189745 5.998247 7.919822 30 C 6.752024 10.275524 13.378083 7.182909 8.856006 31 C 8.175698 11.662279 14.629007 8.408549 10.105420 32 H 2.792025 2.403772 6.047039 3.294182 4.037722 33 H 3.250910 3.868823 7.398659 2.520910 2.072708 34 H 3.180734 2.292145 6.432461 3.337900 2.055078 35 H 4.378753 4.994734 6.932766 2.495477 5.172112 36 H 4.823063 3.999340 5.441042 3.070645 5.113311 37 H 3.908745 4.695654 7.048284 3.821494 5.900650 38 H 5.136567 4.527648 6.317999 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325221 3.903603 40 H 6.927745 2.574645 2.601779 5.816454 4.980482 41 H 8.293886 5.180879 2.587313 4.749076 5.422142 42 H 5.646004 2.965588 5.842196 4.860508 2.124513 43 H 2.444681 6.784662 11.051940 6.066710 6.573451 44 H 7.932846 5.979227 6.582496 4.657577 3.120407 45 H 4.431689 8.663913 12.603855 6.943617 7.931463 46 H 4.881841 7.407825 10.055043 3.920915 6.127605 47 H 6.771004 10.814737 14.443659 8.405941 9.653420 48 H 7.094602 9.859520 12.301050 6.166465 8.256773 6 7 8 9 10 6 N 0.000000 7 N 5.183010 0.000000 8 N 7.004670 2.252489 0.000000 9 N 7.585280 10.849579 12.932001 0.000000 10 C 3.196135 2.957061 4.400719 10.313264 0.000000 11 C 2.477244 4.453864 5.823879 10.000093 1.553948 12 C 3.552311 2.418760 3.593668 10.376190 1.543390 13 C 4.629819 3.287483 4.147083 11.734631 1.526369 14 C 2.979504 5.374468 6.881613 10.003649 2.537978 15 C 1.293751 4.920792 6.448204 8.841262 2.524754 16 C 5.497832 4.074251 4.237538 12.850934 2.558710 17 C 5.430628 3.615934 4.528890 12.091678 2.539367 18 C 1.375108 6.043210 7.790781 6.845653 4.381687 19 C 6.820592 4.963922 4.700956 14.136332 3.846561 20 C 6.765711 4.583533 4.966751 13.437996 3.828483 21 C 6.058553 2.197211 1.319333 12.410418 3.519469 22 C 2.308199 6.444258 7.888272 7.757176 4.737670 23 C 7.342041 5.152953 5.027512 14.378012 4.311168 24 C 2.445797 6.799604 8.708896 5.379374 5.489855 25 C 6.488040 1.320565 1.351530 11.993251 4.057533 26 C 3.731522 7.950532 9.767521 4.820270 6.767902 27 C 2.814648 6.664973 8.758864 4.822745 5.556631 28 C 4.861067 8.834300 10.739965 3.501491 7.865026 29 C 4.195752 7.693185 9.828319 3.503690 6.846321 30 C 5.051555 8.723361 10.772372 2.586546 7.903960 31 C 6.444538 9.869383 11.943047 1.159134 9.221525 32 H 3.318407 4.921459 5.907280 10.901195 2.133795 33 H 2.983604 2.711939 4.198174 9.398823 2.148316 34 H 3.948018 3.294560 3.911826 10.978583 2.193774 35 H 2.718299 5.308208 7.079377 9.188225 2.805300 36 H 4.009936 5.448556 6.768669 10.943990 2.747712 37 H 3.225473 6.382630 7.832362 10.058904 3.485065 38 H 3.771869 2.024621 4.126165 9.658213 1.926766 39 H 5.186275 3.568068 4.906320 11.371187 2.703085 40 H 7.562354 5.763754 5.177809 14.987358 4.705402 41 H 7.497676 5.195363 5.611238 13.830289 4.698548 42 H 6.360687 3.221403 2.146713 12.972892 3.912054 43 H 3.347148 7.273246 8.611673 7.729908 5.745989 44 H 7.220656 2.096426 2.142850 12.235986 4.891908 45 H 4.092257 8.317155 9.970069 5.620735 7.052048 46 H 2.429819 5.952286 8.106684 5.641594 4.783935 47 H 5.825498 9.764309 11.602604 3.480166 8.838627 48 H 4.822832 7.867025 10.067328 3.484238 7.180208 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525091 0.000000 14 C 1.526036 3.888265 3.061550 0.000000 15 C 1.499691 2.867704 3.844898 2.480400 0.000000 16 C 3.169649 3.064034 1.389536 3.858302 4.479689 17 C 3.531870 3.652835 1.392085 3.569158 4.867826 18 C 3.658556 4.376088 5.854067 4.257384 2.213509 19 C 4.438241 4.369293 2.442852 4.869304 5.811213 20 C 4.705962 4.807706 2.431211 4.633200 6.121451 21 C 4.792490 2.524273 3.430216 5.995453 5.367910 22 C 3.902427 4.461883 6.132113 4.768146 2.429738 23 C 5.048239 5.069985 2.784825 5.167890 6.493157 24 C 4.915216 5.508066 6.981466 5.285538 3.572003 25 C 5.581862 3.462035 4.001979 6.490048 6.151606 26 C 6.145263 6.625467 8.270997 6.570165 4.715964 27 C 5.181856 5.786597 6.988451 5.292982 4.101436 28 C 7.329152 7.760193 9.367133 7.627592 5.958360 29 C 6.539213 7.055067 8.251946 6.554654 5.483143 30 C 7.503372 7.952835 9.363896 7.625702 6.284008 31 C 8.874732 9.279175 10.659618 8.923495 7.692764 32 H 1.090909 2.809886 2.624659 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157848 2.616019 34 H 2.714709 1.085759 2.893525 4.194756 3.000044 35 H 2.150169 4.148589 3.528796 1.086877 2.711539 36 H 2.164087 4.222811 2.687511 1.088777 3.431084 37 H 2.158443 4.687311 3.998954 1.088529 2.728594 38 H 3.215682 2.421215 2.687096 3.747320 3.731806 39 H 3.705784 3.898967 2.123131 3.542355 4.879642 40 H 5.157655 5.039497 3.415598 5.665190 6.461243 41 H 5.579982 5.722161 3.413909 5.319239 6.970772 42 H 4.941489 2.860346 3.750649 6.231079 5.504990 43 H 4.934606 5.319152 7.125326 5.813648 3.485945 44 H 6.436956 4.441599 4.785250 7.210741 7.007645 45 H 6.334624 6.780206 8.538489 6.894200 4.845175 46 H 4.521983 5.207582 6.144339 4.512469 3.688531 47 H 8.268994 8.651640 10.348434 8.608262 6.854204 48 H 6.997461 7.504676 8.500762 6.866462 6.111117 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608855 6.740133 0.000000 19 C 1.380129 2.779812 7.963805 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401708 4.188871 6.810085 4.132189 4.811305 22 C 6.622012 7.215991 1.368383 7.974851 8.487406 23 C 2.358232 2.380572 8.589994 1.383476 1.382255 24 C 7.873379 7.707101 1.466546 9.218340 9.076056 25 C 4.522080 4.152407 7.324305 5.120000 4.785253 26 C 9.082693 9.060441 2.503789 10.443886 10.427435 27 C 8.062454 7.476697 2.472041 9.353540 8.844237 28 C 10.269844 10.044235 3.769026 11.621624 11.421969 29 C 9.376135 8.636397 3.748345 10.648632 9.991176 30 C 10.406910 9.859906 4.259135 11.720185 11.229662 31 C 11.747972 11.072216 5.686526 13.045313 12.430077 32 H 2.760758 3.816057 4.307098 3.974604 4.780517 33 H 4.116627 4.454891 3.600502 5.440115 5.705876 34 H 2.947702 4.203566 4.620017 4.235611 5.206026 35 H 4.577513 3.790575 4.033220 5.596518 4.954521 36 H 3.410551 2.925404 5.315525 4.185833 3.783054 37 H 4.577633 4.560713 4.306405 5.530247 5.511777 38 H 3.955558 2.861757 4.878232 5.004393 4.169973 39 H 3.341415 1.079707 6.513498 3.859448 2.144349 40 H 2.146760 3.858597 8.627500 1.078833 3.401773 41 H 3.827695 2.159743 8.836262 3.390063 1.079580 42 H 3.337451 4.694710 7.037939 4.003426 5.209343 43 H 7.533541 8.247662 2.209210 8.877618 9.507127 44 H 5.391191 4.668305 8.064583 5.860729 5.183910 45 H 9.207920 9.454698 2.733980 10.574559 10.798417 46 H 7.297940 6.518273 2.654316 8.542101 7.872338 47 H 11.200141 11.071676 4.642962 12.561960 12.449130 48 H 9.711868 8.716092 4.613208 10.926818 10.034005 21 22 23 24 25 21 C 0.000000 22 C 6.779110 0.000000 23 C 4.763970 8.793903 0.000000 24 C 7.855586 2.533940 9.729635 0.000000 25 C 2.084465 7.646394 5.213785 8.082027 0.000000 26 C 8.894187 3.025431 11.029767 1.398348 9.194411 27 C 8.061364 3.762845 9.671656 1.398261 7.945395 28 C 9.963840 4.404580 12.121821 2.416876 10.058861 29 C 9.225623 4.943089 10.895423 2.416971 8.927113 30 C 10.118837 5.206624 12.066172 2.792830 9.941465 31 C 11.367685 6.610791 13.329292 4.220241 11.045816 32 H 4.770652 4.224788 4.817999 5.677295 5.910543 33 H 3.242815 3.771055 6.090845 4.616655 3.878310 34 H 2.644687 4.384663 5.191427 5.897559 4.125513 35 H 6.310057 4.835077 5.723779 4.810858 6.487525 36 H 5.977606 5.788436 4.313063 6.336923 6.423141 37 H 6.866264 4.695711 5.916850 5.335818 7.509462 38 H 3.744255 5.583449 5.056320 5.568235 3.225020 39 H 4.676999 7.180477 3.364923 7.309979 4.235173 40 H 4.579956 8.490246 2.155679 9.945892 5.813368 41 H 5.646055 9.351301 2.135780 9.736807 5.299497 42 H 1.077184 6.804321 4.890054 8.198356 3.140979 43 H 7.494802 1.076210 9.760313 2.939980 8.429549 44 H 3.124942 8.495841 5.741664 8.693361 1.076915 45 H 9.011440 2.729675 11.279775 2.155525 9.531960 46 H 7.459958 4.019057 8.763185 2.137852 7.239108 47 H 10.810592 5.065861 13.112109 3.397103 10.963980 48 H 9.577664 5.880653 11.040692 3.397268 9.060514 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709666 3.711181 2.447278 2.448242 1.427412 32 H 6.801119 6.111395 8.060216 7.485264 8.364349 33 H 5.683071 4.930874 6.780156 6.161333 6.991130 34 H 6.904079 6.389548 8.132998 7.699916 8.489165 35 H 6.154077 4.566834 7.078239 5.745381 6.907977 36 H 7.641035 6.261798 8.679117 7.487922 8.616826 37 H 6.509851 5.479110 7.585262 6.717471 7.680341 38 H 6.877180 5.237935 7.731413 6.311426 7.489403 39 H 8.691691 6.901290 9.567387 7.968605 9.250521 40 H 11.114512 10.187392 12.340979 11.509905 12.527424 41 H 11.112877 9.373158 12.032935 10.440335 11.731625 42 H 9.171248 8.561852 10.321344 9.782384 10.604371 43 H 2.918820 4.306082 4.251699 5.305731 5.288019 44 H 9.808525 8.415194 10.570417 9.286805 10.335014 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761019 0.000000 33 H 8.306443 3.327107 0.000000 34 H 9.856713 2.570080 1.773806 0.000000 35 H 8.143550 3.051623 4.220274 4.676701 0.000000 36 H 9.884978 2.508026 4.710712 4.521307 1.771463 37 H 8.978640 2.481899 4.887176 4.824643 1.768657 38 H 8.657715 4.021543 2.529933 3.476781 3.440754 39 H 10.394503 4.259552 4.486746 4.652160 3.443398 40 H 13.879126 4.514131 6.118354 4.702423 6.482698 41 H 12.867565 5.747770 6.554957 6.208618 5.499037 42 H 11.900135 4.686921 3.637229 2.543453 6.701522 43 H 6.622183 5.159572 4.588950 5.145652 5.893029 44 H 11.350369 6.844943 4.764526 5.173377 7.097588 45 H 4.571778 6.839151 5.867960 6.892910 6.635792 46 H 4.588669 5.532921 4.465491 5.913630 3.687749 47 H 2.665194 8.940582 7.656427 8.957683 8.102587 48 H 2.666931 8.006105 6.664071 8.250535 5.947607 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922986 4.784952 0.000000 39 H 3.028824 4.587628 2.402014 0.000000 40 H 5.014944 6.205159 5.974235 4.938198 0.000000 41 H 4.424300 6.190696 4.727871 2.497203 4.284116 42 H 6.213490 6.991140 4.555043 5.339308 4.215646 43 H 6.831303 5.669614 6.558436 8.232408 9.326661 44 H 7.099126 8.263965 3.743661 4.595567 6.582412 45 H 7.974356 6.750600 7.385380 9.197509 11.157812 46 H 5.407367 4.835809 4.356470 5.888422 9.426307 47 H 9.672791 8.510451 8.749148 10.620533 13.244718 48 H 7.710248 7.102926 6.418338 7.943963 11.844298 41 42 43 44 45 41 H 0.000000 42 H 6.129876 0.000000 43 H 10.389994 7.450787 0.000000 44 H 5.499782 4.153195 9.282425 0.000000 45 H 11.556343 9.167808 2.261193 10.223997 0.000000 46 H 8.355396 8.021581 4.768575 7.681518 4.279781 47 H 13.081434 11.122970 4.704105 11.483386 2.451529 48 H 10.377538 10.221874 6.322817 9.308962 4.942439 46 47 48 46 H 0.000000 47 H 4.941827 0.000000 48 H 2.477898 4.287622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624335 0.0605088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3683787006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3285457706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2788 2599. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2329 2222. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000316 -0.000003293 -0.000002061 2 9 0.000000146 -0.000003812 -0.000001340 3 9 0.000000440 -0.000000411 -0.000001634 4 8 -0.000000121 0.000001591 0.000000551 5 7 -0.000000658 -0.000001929 0.000002671 6 7 0.000000395 0.000000252 -0.000001242 7 7 -0.000001037 -0.000000321 0.000003878 8 7 -0.000001368 -0.000002460 0.000004805 9 7 -0.000000248 0.000005650 0.000001852 10 6 0.000000010 -0.000000373 -0.000000175 11 6 0.000000524 -0.000000715 -0.000002166 12 6 -0.000000419 -0.000001976 0.000001219 13 6 0.000000193 -0.000000330 -0.000000648 14 6 0.000000928 0.000001023 -0.000003471 15 6 0.000000468 -0.000001230 -0.000001728 16 6 0.000000133 -0.000002111 -0.000001169 17 6 0.000000148 0.000001302 -0.000000430 18 6 0.000000124 -0.000000490 -0.000001025 19 6 0.000000324 -0.000002140 -0.000001516 20 6 0.000000232 0.000001327 -0.000000724 21 6 -0.000001090 -0.000003229 0.000003558 22 6 0.000000329 -0.000002670 -0.000001458 23 6 0.000000315 -0.000000394 -0.000001417 24 6 0.000000133 0.000000749 -0.000000367 25 6 -0.000001307 -0.000000731 0.000005124 26 6 0.000000045 0.000000049 -0.000000311 27 6 0.000000041 0.000002708 0.000000126 28 6 -0.000000007 0.000001296 0.000000427 29 6 -0.000000141 0.000003962 0.000000628 30 6 -0.000000082 0.000003282 0.000000760 31 6 0.000000069 0.000004655 0.000001405 32 1 0.000000606 -0.000002032 -0.000002791 33 1 -0.000000548 -0.000001687 0.000001681 34 1 -0.000000271 -0.000003490 0.000000605 35 1 0.000000832 0.000002355 -0.000002796 36 1 0.000001016 0.000001350 -0.000003691 37 1 0.000001277 0.000000765 -0.000004817 38 1 -0.000000402 0.000001464 0.000001870 39 1 0.000000120 0.000002647 0.000000025 40 1 0.000000334 -0.000003498 -0.000001977 41 1 0.000000287 0.000002662 -0.000000584 42 1 -0.000000934 -0.000004689 0.000002790 43 1 0.000000176 -0.000003505 -0.000001332 44 1 -0.000001565 0.000000337 0.000006176 45 1 0.000000119 -0.000001428 -0.000000747 46 1 0.000000155 0.000003205 0.000000052 47 1 -0.000000020 0.000000824 0.000000333 48 1 -0.000000018 0.000005490 0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001974 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 0.000000046 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 3.00D-11 DEPred=-1.29D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.37581696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 -0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 -0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 -0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 -0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 -0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 0.00000 0.00000 0.00000 0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 -0.00000 2.60807 R30 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R42 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 -0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -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 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.354433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735226 -1.591622 2.605003 2 9 0 -3.552941 -0.920445 1.743600 3 9 0 -6.929929 -0.948418 -1.487219 4 8 0 -0.781897 0.294398 -1.226499 5 7 0 -2.161043 1.985835 0.795418 6 7 0 1.557121 -1.052901 0.243443 7 7 0 -1.950186 2.721877 -0.316301 8 7 0 -3.767398 3.465821 0.787327 9 7 0 8.635604 0.817429 -1.739840 10 6 0 -1.499673 -0.194228 -0.122513 11 6 0 -0.867841 -1.558428 0.270552 12 6 0 -1.360712 0.809224 1.041888 13 6 0 -2.968095 -0.399482 -0.485018 14 6 0 -0.773112 -2.485098 -0.938206 15 6 0 0.485777 -1.379698 0.890912 16 6 0 -3.928624 -0.755492 0.453839 17 6 0 -3.409843 -0.237396 -1.795166 18 6 0 2.648439 -0.944556 1.073026 19 6 0 -5.262026 -0.945815 0.152888 20 6 0 -4.739063 -0.419193 -2.150572 21 6 0 -3.254274 2.433122 1.428323 22 6 0 2.387832 -1.199258 2.391997 23 6 0 -5.642920 -0.770315 -1.165491 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938417 3.596710 -0.272056 26 6 0 5.117092 -0.566038 1.250327 27 6 0 4.007921 -0.215452 -0.858607 28 6 0 6.324077 -0.208086 0.682061 29 6 0 5.210721 0.143309 -1.437223 30 6 0 6.377862 0.149768 -0.668838 31 6 0 7.623590 0.518342 -1.260293 32 1 0 -1.528125 -1.995596 1.020879 33 1 0 -0.314378 1.100774 1.115754 34 1 0 -1.681935 0.381183 1.986594 35 1 0 -0.089571 -2.061820 -1.669581 36 1 0 -1.750885 -2.614207 -1.399430 37 1 0 -0.400409 -3.461577 -0.634106 38 1 0 -1.004130 1.236108 -1.314571 39 1 0 -2.679878 0.031744 -2.543818 40 1 0 -5.973355 -1.216750 0.917405 41 1 0 -5.075842 -0.292640 -3.168441 42 1 0 -3.625282 1.984724 2.334755 43 1 0 3.061752 -1.176711 3.230776 44 1 0 -3.056493 4.353961 -1.028610 45 1 0 5.093240 -0.849794 2.293113 46 1 0 3.098782 -0.222775 -1.441256 47 1 0 7.227965 -0.206488 1.273747 48 1 0 5.254330 0.419958 -2.480722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425027 0.000000 3 F 8.712897 4.673652 0.000000 4 O 4.532013 4.239813 6.277807 0.000000 5 N 4.945823 3.359002 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662340 3.073589 4.833563 7 N 5.861034 4.480907 6.296027 2.843592 1.349866 8 N 7.011084 4.494417 5.887331 4.798608 2.184217 9 N 9.332587 12.795124 15.667414 9.445973 11.151694 10 C 3.792997 2.868044 5.649681 1.404544 2.456151 11 C 2.832064 3.128363 6.341197 2.383592 3.809154 12 C 3.549697 2.879240 6.364107 2.397009 1.444192 13 C 4.968300 2.362242 4.123332 2.410544 2.824993 14 C 3.953190 4.167453 6.369394 2.794420 4.992098 15 C 1.745062 4.153219 7.799628 2.982118 4.282707 16 C 5.203663 1.353452 3.579491 3.718561 3.279618 17 C 6.194918 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914636 4.311616 5.638738 19 C 6.511295 2.334947 2.339200 4.848958 4.315497 20 C 7.345606 4.101551 2.349470 4.125807 4.594476 21 C 5.787854 3.381570 5.783220 4.211279 1.340071 22 C 1.711849 5.982552 10.096133 5.037033 5.778074 23 C 7.454657 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057440 5.101443 6.625312 25 C 6.977959 4.984497 6.169844 4.057932 2.082963 26 C 4.699758 8.691283 12.360060 6.455470 7.725946 27 C 4.959936 8.027149 10.980389 4.830906 6.755559 28 C 6.070184 9.959407 13.450744 7.374955 8.764895 29 C 6.275319 9.383548 12.189739 5.998225 7.919753 30 C 6.752023 10.275507 13.378081 7.182900 8.855962 31 C 8.175697 11.662261 14.629005 8.408538 10.105371 32 H 2.792024 2.403779 6.047034 3.294182 4.037723 33 H 3.250927 3.868825 7.398660 2.520906 2.072708 34 H 3.180732 2.292149 6.432469 3.337899 2.055079 35 H 4.378749 4.994745 6.932779 2.495476 5.172111 36 H 4.823060 3.999358 5.441052 3.070639 5.113313 37 H 3.908737 4.695667 7.048290 3.821493 5.900650 38 H 5.136582 4.527645 6.317994 0.971577 2.520435 39 H 6.388162 4.477819 4.487767 2.325220 3.903609 40 H 6.927739 2.574646 2.601778 5.816453 4.980478 41 H 8.293884 5.180879 2.587313 4.749075 5.422148 42 H 5.646000 2.965587 5.842217 4.860511 2.124513 43 H 2.444682 6.784654 11.051935 6.066721 6.573450 44 H 7.932859 5.979212 6.582481 4.657575 3.120406 45 H 4.431690 8.663914 12.603858 6.943636 7.931488 46 H 4.881839 7.407797 10.055034 3.920874 6.127513 47 H 6.771005 10.814732 14.443661 8.405951 9.653421 48 H 7.094600 9.859492 12.301043 6.166431 8.256683 6 7 8 9 10 6 N 0.000000 7 N 5.182998 0.000000 8 N 7.004653 2.252489 0.000000 9 N 7.585280 10.849532 12.931938 0.000000 10 C 3.196128 2.957056 4.400720 10.313246 0.000000 11 C 2.477244 4.453861 5.823879 10.000092 1.553948 12 C 3.552292 2.418759 3.593668 10.376147 1.543390 13 C 4.629816 3.287474 4.147085 11.734619 1.526369 14 C 2.979509 5.374463 6.881617 10.003662 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497829 4.074240 4.237534 12.850920 2.558710 17 C 5.430627 3.615929 4.528899 12.091672 2.539366 18 C 1.375108 6.043204 7.790765 6.845652 4.381682 19 C 6.820590 4.963909 4.700953 14.136322 3.846561 20 C 6.765710 4.583526 4.966761 13.437993 3.828483 21 C 6.058533 2.197211 1.319333 12.410356 3.519472 22 C 2.308199 6.444266 7.888268 7.757175 4.737672 23 C 7.342040 5.152942 5.027517 14.378006 4.311168 24 C 2.445796 6.799586 8.708867 5.379374 5.489847 25 C 6.488027 1.320565 1.351530 11.993196 4.057531 26 C 3.731520 7.950542 9.767519 4.820271 6.767903 27 C 2.814649 6.664911 8.758793 4.822745 5.556607 28 C 4.861066 8.834298 10.739950 3.501492 7.865023 29 C 4.195753 7.693118 9.828241 3.503690 6.846297 30 C 5.051555 8.723325 10.772322 2.586546 7.903946 31 C 6.444538 9.869340 11.942989 1.159134 9.221509 32 H 3.318408 4.921457 5.907281 10.901196 2.133795 33 H 2.983581 2.711940 4.198173 9.398770 2.148315 34 H 3.947995 3.294561 3.911826 10.978536 2.193775 35 H 2.718304 5.308203 7.079380 9.188237 2.805301 36 H 4.009940 5.448549 6.768676 10.944002 2.747713 37 H 3.225483 6.382626 7.832364 10.058930 3.485065 38 H 3.771867 2.024617 4.126166 9.658190 1.926766 39 H 5.186274 3.568067 4.906334 11.371183 2.703085 40 H 7.562351 5.763741 5.177802 14.987346 4.705402 41 H 7.497676 5.195358 5.611252 13.830290 4.698547 42 H 6.360665 3.221403 2.146714 12.972827 3.912059 43 H 3.347149 7.273256 8.611668 7.729907 5.745992 44 H 7.220645 2.096426 2.142850 12.235933 4.891904 45 H 4.092253 8.317194 9.970097 5.620737 7.052058 46 H 2.429822 5.952191 8.106586 5.641594 4.783899 47 H 5.825497 9.764324 11.602606 3.480168 8.838629 48 H 4.822835 7.866930 10.067224 3.484237 7.180176 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061555 0.000000 15 C 1.499691 2.867698 3.844897 2.480401 0.000000 16 C 3.169651 3.064035 1.389536 3.858313 4.479687 17 C 3.531867 3.652838 1.392085 3.569158 4.867825 18 C 3.658556 4.376072 5.854064 4.257386 2.213509 19 C 4.438243 4.369295 2.442852 4.869315 5.811211 20 C 4.705960 4.807709 2.431211 4.633202 6.121450 21 C 4.792491 2.524273 3.430221 5.995458 5.367904 22 C 3.902427 4.461880 6.132112 4.768145 2.429738 23 C 5.048239 5.069987 2.784825 5.167898 6.493155 24 C 4.915216 5.508041 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001973 6.490046 6.151605 26 C 6.145260 6.625461 8.270998 6.570158 4.715963 27 C 5.181857 5.786541 6.988435 5.293006 4.101437 28 C 7.329150 7.760178 9.367132 7.627591 5.958359 29 C 6.539214 7.055010 8.251930 6.554678 5.483143 30 C 7.503372 7.952797 9.363886 7.625713 6.284007 31 C 8.874732 9.279134 10.659608 8.923509 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157844 2.616016 34 H 2.714708 1.085759 2.893529 4.194757 3.000033 35 H 2.150169 4.148585 3.528804 1.086877 2.711539 36 H 2.164088 4.222813 2.687518 1.088777 3.431084 37 H 2.158443 4.687310 3.998958 1.088529 2.728595 38 H 3.215683 2.421214 2.687093 3.747318 3.731812 39 H 3.705780 3.898969 2.123131 3.542349 4.879643 40 H 5.157658 5.039498 3.415598 5.665203 6.461242 41 H 5.579979 5.722164 3.413909 5.319239 6.970771 42 H 4.941491 2.860346 3.750660 6.231088 5.504981 43 H 4.934606 5.319150 7.125325 5.813646 3.485945 44 H 6.436953 4.441599 4.785241 7.210737 7.007645 45 H 6.334620 6.780221 8.538496 6.894181 4.845171 46 H 4.521985 5.207505 6.144315 4.512508 3.688533 47 H 8.268992 8.651636 10.348437 8.608254 6.854202 48 H 6.997463 7.504604 8.500740 6.866495 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188884 6.810064 4.132193 4.811319 22 C 6.622008 7.215992 1.368383 7.974846 8.487406 23 C 2.358232 2.380572 8.589992 1.383476 1.382255 24 C 7.873371 7.707100 1.466545 9.218334 9.076056 25 C 4.522068 4.152406 7.324296 5.119988 4.785251 26 C 9.082690 9.060445 2.503789 10.443884 10.427439 27 C 8.062437 7.476687 2.472041 9.353527 8.844231 28 C 10.269840 10.044238 3.769025 11.621620 11.421972 29 C 9.376117 8.636387 3.748345 10.648619 9.991170 30 C 10.406899 9.859903 4.259134 11.720176 11.229660 31 C 11.747959 11.072212 5.686526 13.045304 12.430075 32 H 2.760758 3.816050 4.307098 3.974603 4.780510 33 H 4.116628 4.454891 3.600484 5.440116 5.705876 34 H 2.947707 4.203572 4.619993 4.235617 5.206033 35 H 4.577525 3.790581 4.033221 5.596531 4.954529 36 H 3.410567 2.925402 5.315527 4.185849 3.783056 37 H 4.577643 4.560712 4.306410 5.530257 5.511777 38 H 3.955553 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513500 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836264 3.390063 1.079579 42 H 3.337461 4.694728 7.037913 4.003440 5.209365 43 H 7.533536 8.247663 2.209210 8.877612 9.507127 44 H 5.391176 4.668300 8.064578 5.860712 5.183902 45 H 9.207923 9.454707 2.733979 10.574560 10.798423 46 H 7.297917 6.518256 2.654315 8.542084 7.872326 47 H 11.200140 11.071682 4.642962 12.561959 12.449136 48 H 9.711846 8.716077 4.613208 10.926801 10.033996 21 22 23 24 25 21 C 0.000000 22 C 6.779101 0.000000 23 C 4.763980 8.793900 0.000000 24 C 7.855554 2.533940 9.729633 0.000000 25 C 2.084465 7.646399 5.213777 8.082006 0.000000 26 C 8.894179 3.025432 11.029767 1.398348 9.194420 27 C 8.061295 3.762842 9.671648 1.398261 7.945328 28 C 9.963819 4.404580 12.121821 2.416876 10.058857 29 C 9.225548 4.943087 10.895415 2.416971 8.927040 30 C 10.118786 5.206622 12.066168 2.792830 9.941423 31 C 11.367628 6.610790 13.329288 4.220241 11.045767 32 H 4.770654 4.224788 4.817994 5.677295 5.910541 33 H 3.242814 3.771058 6.090846 4.616624 3.878311 34 H 2.644687 4.384649 5.191434 5.897527 4.125514 35 H 6.310061 4.835075 5.723791 4.810863 6.487524 36 H 5.977616 5.788434 4.313073 6.336927 6.423138 37 H 6.866268 4.695708 5.916856 5.335831 7.509460 38 H 3.744257 5.583463 5.056315 5.568231 3.225019 39 H 4.677013 7.180481 3.364922 7.309980 4.235178 40 H 4.579957 8.490240 2.155678 9.945885 5.813353 41 H 5.646072 9.351302 2.135780 9.736809 5.299498 42 H 1.077184 6.804304 4.890074 8.198318 3.140979 43 H 7.494793 1.076210 9.760309 2.939979 8.429556 44 H 3.124942 8.495850 5.741650 8.693345 1.076915 45 H 9.011459 2.729677 11.279778 2.155525 9.531999 46 H 7.459865 4.019054 8.763173 2.137852 7.239010 47 H 10.810587 5.065863 13.112111 3.397103 10.963994 48 H 9.577568 5.880651 11.040681 3.397268 9.060412 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683066 4.930803 6.780139 6.161262 6.991084 34 H 6.904063 6.389492 8.132974 7.699858 8.489122 35 H 6.154069 4.566858 7.078236 5.745405 6.907987 36 H 7.641029 6.261818 8.679115 7.487943 8.616835 37 H 6.509843 5.479151 7.585263 6.717513 7.680363 38 H 6.877194 5.237899 7.731420 6.311389 7.489387 39 H 8.691699 6.901282 9.567393 7.968597 9.250520 40 H 11.114508 10.187379 12.340973 11.509891 12.527414 41 H 11.112883 9.373155 12.032941 10.440333 11.731627 42 H 9.171231 8.561782 10.321315 9.782309 10.604316 43 H 2.918822 4.306078 4.251699 5.305727 5.288016 44 H 9.808540 8.415129 10.570419 9.286732 10.334976 45 H 1.080966 3.393176 2.126555 3.862053 3.379723 46 H 3.381719 1.079846 3.861504 2.143437 3.389363 47 H 2.141403 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306393 3.327114 0.000000 34 H 9.856667 2.570086 1.773806 0.000000 35 H 8.143562 3.051623 4.220264 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521313 1.771463 37 H 8.978665 2.481899 4.887173 4.824644 1.768657 38 H 8.657696 4.021543 2.529931 3.476781 3.440753 39 H 10.394502 4.259543 4.486745 4.652164 3.443398 40 H 13.879115 4.514131 6.118356 4.702429 6.482713 41 H 12.867568 5.747761 6.554957 6.208625 5.499044 42 H 11.900074 4.686927 3.637226 2.543453 6.701528 43 H 6.622181 5.159573 4.588955 5.145638 5.893026 44 H 11.350323 6.844939 4.764527 5.173377 7.097586 45 H 4.571779 6.839146 5.867983 6.892914 6.635773 46 H 4.588670 5.532926 4.465394 5.913559 3.687792 47 H 2.665194 8.940580 7.656425 8.957669 8.102578 48 H 2.666931 8.006110 6.663982 8.250466 5.947642 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014964 6.205172 5.974230 4.938198 0.000000 41 H 4.424298 6.190693 4.727868 2.497203 4.284116 42 H 6.213506 6.991147 4.555045 5.339325 4.215657 43 H 6.831302 5.669611 6.558451 8.232413 9.326653 44 H 7.099119 8.263961 3.743658 4.595569 6.582392 45 H 7.974339 6.750571 7.385411 9.197520 11.157812 46 H 5.407399 4.835873 4.356406 5.888406 9.426290 47 H 9.672784 8.510441 8.749164 10.620542 13.244715 48 H 7.710278 7.102983 6.418281 7.943950 11.844281 41 42 43 44 45 41 H 0.000000 42 H 6.129900 0.000000 43 H 10.389995 7.450768 0.000000 44 H 5.499777 4.153195 9.282437 0.000000 45 H 11.556350 9.167816 2.261202 10.224044 0.000000 46 H 8.355389 8.021492 4.768569 7.681419 4.279781 47 H 13.081442 11.122955 4.704107 11.483407 2.451530 48 H 10.377533 10.221781 6.322812 9.308856 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891827 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693596469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295267082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 808 237. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 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 0.000000481 -0.000003659 -0.000002121 2 9 0.000000203 -0.000003752 -0.000001589 3 9 0.000000336 -0.000000425 -0.000001701 4 8 0.000000020 0.000001305 0.000000481 5 7 -0.000001247 -0.000002003 0.000003359 6 7 0.000000202 0.000000167 -0.000001338 7 7 -0.000000776 -0.000000355 0.000003898 8 7 -0.000001268 -0.000002804 0.000004962 9 7 -0.000000336 0.000005602 0.000001999 10 6 0.000000013 -0.000000410 -0.000000243 11 6 0.000000472 -0.000000714 -0.000002088 12 6 -0.000000421 -0.000001971 0.000001198 13 6 -0.000000005 -0.000000496 -0.000000469 14 6 0.000000931 0.000001098 -0.000003403 15 6 0.000000345 -0.000000925 -0.000001793 16 6 0.000000276 -0.000002071 -0.000001198 17 6 0.000000294 0.000001329 -0.000000294 18 6 0.000000307 -0.000000686 -0.000001011 19 6 0.000000405 -0.000002143 -0.000001543 20 6 0.000000233 0.000001350 -0.000000856 21 6 -0.000000847 -0.000003165 0.000003137 22 6 0.000000093 -0.000002396 -0.000001216 23 6 0.000000293 -0.000000450 -0.000001079 24 6 0.000000160 0.000000741 -0.000000468 25 6 -0.000001633 -0.000000359 0.000005149 26 6 0.000000164 0.000000134 -0.000000256 27 6 0.000000137 0.000002678 0.000000038 28 6 -0.000000005 0.000001380 0.000000199 29 6 0.000000087 0.000003949 0.000000734 30 6 -0.000000146 0.000003264 0.000000863 31 6 0.000000002 0.000004641 0.000001217 32 1 0.000000657 -0.000002001 -0.000002820 33 1 -0.000000461 -0.000001734 0.000001734 34 1 -0.000000341 -0.000003392 0.000000525 35 1 0.000000825 0.000002349 -0.000002806 36 1 0.000001011 0.000001365 -0.000003698 37 1 0.000001265 0.000000755 -0.000004822 38 1 -0.000000416 0.000001595 0.000001809 39 1 0.000000133 0.000002678 -0.000000018 40 1 0.000000371 -0.000003502 -0.000002012 41 1 0.000000250 0.000002682 -0.000000662 42 1 -0.000000853 -0.000004599 0.000002582 43 1 0.000000191 -0.000003479 -0.000001313 44 1 -0.000001544 0.000000365 0.000006143 45 1 0.000000114 -0.000001381 -0.000000682 46 1 0.000000099 0.000003161 0.000000022 47 1 -0.000000046 0.000000851 0.000000354 48 1 -0.000000027 0.000005432 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006143 RMS 0.000001976 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 0.000000084 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -7.00D-11 DEPred=-1.35D-11 R= 5.17D+00 Trust test= 5.17D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.19597462D-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: 0.31587 0.68413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.23493 -0.00000 -0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 -0.00000 0.00000 2.52943 R5 2.65420 0.00000 -0.00000 0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 0.00000 2.72913 R9 2.53237 -0.00000 -0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 -0.00000 0.00000 -0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 0.00000 2.59858 R12 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 -0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 -0.00000 0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 -0.00000 0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83401 -0.00000 -0.00000 0.00000 -0.00000 2.83401 R21 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 -0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 -0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 -0.00000 0.00000 -0.00000 2.63066 R26 2.05390 0.00000 -0.00000 0.00000 -0.00000 2.05390 R27 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60807 -0.00000 0.00000 -0.00000 0.00000 2.60807 R30 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 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-0.00000 -0.00000 -0.00000 3.13802 D97 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D98 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D99 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13761 -0.00000 -0.00000 0.00000 -0.00000 -3.13761 D102 0.01255 -0.00000 -0.00000 0.00000 -0.00000 0.01255 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.12928 -0.00000 -0.00000 -0.00000 -0.00000 -3.12928 D105 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D106 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D108 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14101 D109 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D112 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D121 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.137415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735228 -1.591609 2.605002 2 9 0 -3.552944 -0.920463 1.743593 3 9 0 -6.929923 -0.948425 -1.487234 4 8 0 -0.781897 0.294413 -1.226489 5 7 0 -2.161056 1.985834 0.795434 6 7 0 1.557125 -1.052896 0.243441 7 7 0 -1.950194 2.721886 -0.316278 8 7 0 -3.767418 3.465813 0.787342 9 7 0 8.635616 0.817393 -1.739852 10 6 0 -1.499675 -0.194221 -0.122508 11 6 0 -0.867838 -1.558420 0.270551 12 6 0 -1.360723 0.809224 1.041899 13 6 0 -2.968094 -0.399479 -0.485019 14 6 0 -0.773108 -2.485085 -0.938211 15 6 0 0.485780 -1.379689 0.890911 16 6 0 -3.928624 -0.755501 0.453832 17 6 0 -3.409841 -0.237384 -1.795166 18 6 0 2.648442 -0.944549 1.073024 19 6 0 -5.262025 -0.945828 0.152877 20 6 0 -4.739059 -0.419183 -2.150578 21 6 0 -3.254295 2.433112 1.428333 22 6 0 2.387834 -1.199244 2.391996 23 6 0 -5.642916 -0.770318 -1.165502 24 6 0 3.942551 -0.573192 0.491531 25 6 0 -2.938430 3.596715 -0.272034 26 6 0 5.117091 -0.566003 1.250332 27 6 0 4.007933 -0.215493 -0.858621 28 6 0 6.324077 -0.208061 0.682064 29 6 0 5.210735 0.143258 -1.437239 30 6 0 6.377870 0.149750 -0.668846 31 6 0 7.623600 0.518314 -1.260304 32 1 0 -1.528121 -1.995594 1.020877 33 1 0 -0.314390 1.100778 1.115773 34 1 0 -1.681950 0.381177 1.986601 35 1 0 -0.089569 -2.061802 -1.669585 36 1 0 -1.750881 -2.614196 -1.399434 37 1 0 -0.400401 -3.461564 -0.634116 38 1 0 -1.004131 1.236124 -1.314556 39 1 0 -2.679874 0.031766 -2.543815 40 1 0 -5.973355 -1.216773 0.917390 41 1 0 -5.075836 -0.292623 -3.168446 42 1 0 -3.625307 1.984704 2.334759 43 1 0 3.061754 -1.176697 3.230775 44 1 0 -3.056504 4.353972 -1.028583 45 1 0 5.093233 -0.849724 2.293127 46 1 0 3.098799 -0.222840 -1.441277 47 1 0 7.227961 -0.206437 1.273757 48 1 0 5.254349 0.419874 -2.480747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712900 4.673652 0.000000 4 O 4.532005 4.239813 6.277807 0.000000 5 N 4.945816 3.359006 6.046697 2.975089 0.000000 6 N 2.557870 5.327363 8.662340 3.073591 4.833575 7 N 5.861025 4.480913 6.296033 2.843594 1.349866 8 N 7.011079 4.494423 5.887328 4.798607 2.184217 9 N 9.332587 12.795137 15.667417 9.445984 11.151730 10 C 3.792993 2.868043 5.649682 1.404544 2.456152 11 C 2.832064 3.128360 6.341197 2.383591 3.809154 12 C 3.549690 2.879241 6.364106 2.397010 1.444192 13 C 4.968299 2.362242 4.123332 2.410544 2.824994 14 C 3.953193 4.167446 6.369390 2.794422 4.992098 15 C 1.745062 4.153221 7.799629 2.982114 4.282710 16 C 5.203664 1.353452 3.579491 3.718561 3.279620 17 C 6.194917 3.606923 3.604356 2.740856 3.635020 18 C 2.534962 6.237582 9.914637 4.311614 5.638748 19 C 6.511297 2.334947 2.339200 4.848959 4.315499 20 C 7.345607 4.101551 2.349470 4.125808 4.594474 21 C 5.787851 3.381574 5.783214 4.211278 1.340071 22 C 1.711849 5.982556 10.096134 5.037027 5.778074 23 C 7.454659 3.585159 1.338515 4.976634 4.854378 24 C 3.973770 7.607279 11.057441 5.101445 6.625330 25 C 6.977951 4.984504 6.169849 4.057933 2.082963 26 C 4.699758 8.691286 12.360060 6.455464 7.725946 27 C 4.959937 8.027164 10.980394 4.830922 6.755603 28 C 6.070184 9.959413 13.450744 7.374952 8.764903 29 C 6.275320 9.383564 12.189744 5.998241 7.919799 30 C 6.752023 10.275518 13.378083 7.182907 8.855991 31 C 8.175698 11.662273 14.629008 8.408547 10.105403 32 H 2.792025 2.403775 6.047037 3.294182 4.037722 33 H 3.250915 3.868825 7.398659 2.520908 2.072708 34 H 3.180731 2.292147 6.432465 3.337899 2.055079 35 H 4.378752 4.994738 6.932771 2.495477 5.172112 36 H 4.823062 3.999347 5.441046 3.070643 5.113312 37 H 3.908743 4.695660 7.048287 3.821494 5.900650 38 H 5.136572 4.527647 6.317997 0.971577 2.520436 39 H 6.388160 4.477819 4.487767 2.325220 3.903605 40 H 6.927742 2.574645 2.601779 5.816454 4.980480 41 H 8.293885 5.180879 2.587313 4.749076 5.422144 42 H 5.646000 2.965588 5.842206 4.860509 2.124513 43 H 2.444681 6.784658 11.051938 6.066714 6.573449 44 H 7.932849 5.979220 6.582488 4.657576 3.120407 45 H 4.431689 8.663912 12.603856 6.943623 7.931469 46 H 4.881840 7.407817 10.055041 3.920903 6.127576 47 H 6.771004 10.814735 14.443660 8.405945 9.653419 48 H 7.094601 9.859511 12.301049 6.166455 8.256745 6 7 8 9 10 6 N 0.000000 7 N 5.183006 0.000000 8 N 7.004664 2.252489 0.000000 9 N 7.585280 10.849564 12.931980 0.000000 10 C 3.196133 2.957059 4.400720 10.313258 0.000000 11 C 2.477244 4.453862 5.823879 10.000093 1.553948 12 C 3.552304 2.418760 3.593668 10.376175 1.543390 13 C 4.629818 3.287479 4.147084 11.734628 1.526369 14 C 2.979505 5.374466 6.881615 10.003653 2.537978 15 C 1.293751 4.920792 6.448202 8.841262 2.524754 16 C 5.497831 4.074246 4.237536 12.850929 2.558710 17 C 5.430628 3.615931 4.528894 12.091677 2.539367 18 C 1.375108 6.043208 7.790775 6.845653 4.381685 19 C 6.820592 4.963916 4.700955 14.136330 3.846561 20 C 6.765711 4.583529 4.966755 13.437997 3.828483 21 C 6.058546 2.197211 1.319333 12.410396 3.519471 22 C 2.308199 6.444261 7.888270 7.757176 4.737670 23 C 7.342041 5.152948 5.027514 14.378011 4.311168 24 C 2.445797 6.799599 8.708886 5.379374 5.489853 25 C 6.488036 1.320565 1.351530 11.993234 4.057533 26 C 3.731522 7.950535 9.767518 4.820271 6.767903 27 C 2.814648 6.664954 8.758841 4.822745 5.556623 28 C 4.861067 8.834299 10.739959 3.501492 7.865025 29 C 4.195752 7.693165 9.828294 3.503690 6.846314 30 C 5.051555 8.723350 10.772355 2.586546 7.903956 31 C 6.444538 9.869370 11.943028 1.159134 9.221520 32 H 3.318407 4.921458 5.907280 10.901196 2.133795 33 H 2.983596 2.711939 4.198173 9.398804 2.148316 34 H 3.948009 3.294560 3.911826 10.978566 2.193774 35 H 2.718301 5.308206 7.079379 9.188229 2.805300 36 H 4.009937 5.448553 6.768672 10.943994 2.747713 37 H 3.225476 6.382628 7.832363 10.058913 3.485065 38 H 3.771869 2.024620 4.126166 9.658206 1.926766 39 H 5.186275 3.568067 4.906326 11.371187 2.703085 40 H 7.562353 5.763748 5.177806 14.987355 4.705402 41 H 7.497676 5.195360 5.611244 13.830291 4.698548 42 H 6.360678 3.221403 2.146713 12.972868 3.912056 43 H 3.347149 7.273250 8.611670 7.729908 5.745990 44 H 7.220653 2.096426 2.142850 12.235970 4.891906 45 H 4.092256 8.317167 9.970075 5.620736 7.052051 46 H 2.429820 5.952257 8.106654 5.641594 4.783924 47 H 5.825498 9.764314 11.602603 3.480167 8.838627 48 H 4.822833 7.866997 10.067295 3.484238 7.180198 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061552 0.000000 15 C 1.499691 2.867701 3.844898 2.480400 0.000000 16 C 3.169650 3.064034 1.389536 3.858306 4.479688 17 C 3.531869 3.652837 1.392085 3.569158 4.867826 18 C 3.658556 4.376082 5.854066 4.257385 2.213509 19 C 4.438242 4.369294 2.442852 4.869308 5.811212 20 C 4.705961 4.807707 2.431211 4.633201 6.121451 21 C 4.792490 2.524273 3.430218 5.995455 5.367907 22 C 3.902427 4.461881 6.132112 4.768146 2.429738 23 C 5.048239 5.069986 2.784825 5.167893 6.493156 24 C 4.915216 5.508057 6.981464 5.285540 3.572003 25 C 5.581861 3.462035 4.001976 6.490047 6.151606 26 C 6.145262 6.625464 8.270997 6.570163 4.715964 27 C 5.181856 5.786578 6.988447 5.292989 4.101436 28 C 7.329152 7.760187 9.367133 7.627592 5.958359 29 C 6.539213 7.055048 8.251941 6.554662 5.483143 30 C 7.503373 7.952822 9.363893 7.625706 6.284008 31 C 8.874732 9.279161 10.659616 8.923500 7.692764 32 H 1.090909 2.809888 2.624658 2.155846 2.109982 33 H 2.844651 1.088702 3.443175 4.157847 2.616018 34 H 2.714709 1.085759 2.893527 4.194756 3.000039 35 H 2.150169 4.148587 3.528800 1.086877 2.711539 36 H 2.164087 4.222812 2.687514 1.088777 3.431084 37 H 2.158443 4.687311 3.998956 1.088529 2.728594 38 H 3.215683 2.421215 2.687095 3.747319 3.731808 39 H 3.705782 3.898968 2.123131 3.542353 4.879643 40 H 5.157656 5.039498 3.415598 5.665195 6.461243 41 H 5.579980 5.722162 3.413909 5.319239 6.970771 42 H 4.941490 2.860346 3.750654 6.231083 5.504986 43 H 4.934606 5.319150 7.125325 5.813647 3.485945 44 H 6.436955 4.441599 4.785246 7.210740 7.007645 45 H 6.334623 6.780209 8.538491 6.894194 4.845173 46 H 4.521984 5.207557 6.144332 4.512481 3.688532 47 H 8.268993 8.651637 10.348435 8.608260 6.854203 48 H 6.997462 7.504652 8.500756 6.866473 6.111118 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608853 6.740133 0.000000 19 C 1.380129 2.779812 7.963804 0.000000 20 C 2.748248 1.387872 8.077301 2.420073 0.000000 21 C 3.401709 4.188877 6.810076 4.132191 4.811311 22 C 6.622010 7.215991 1.368383 7.974849 8.487406 23 C 2.358232 2.380572 8.589993 1.383476 1.382255 24 C 7.873376 7.707101 1.466546 9.218338 9.076056 25 C 4.522074 4.152406 7.324302 5.119995 4.785252 26 C 9.082692 9.060442 2.503789 10.443885 10.427437 27 C 8.062449 7.476695 2.472041 9.353536 8.844236 28 C 10.269842 10.044236 3.769026 11.621622 11.421970 29 C 9.376130 8.636395 3.748345 10.648628 9.991176 30 C 10.406907 9.859906 4.259135 11.720182 11.229662 31 C 11.747968 11.072216 5.686526 13.045311 12.430078 32 H 2.760758 3.816054 4.307098 3.974604 4.780514 33 H 4.116628 4.454891 3.600495 5.440115 5.705876 34 H 2.947705 4.203569 4.620007 4.235614 5.206029 35 H 4.577518 3.790578 4.033220 5.596523 4.954524 36 H 3.410558 2.925403 5.315526 4.185840 3.783055 37 H 4.577638 4.560713 4.306407 5.530251 5.511777 38 H 3.955556 2.861756 4.878234 5.004391 4.169971 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627497 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079580 42 H 3.337456 4.694719 7.037928 4.003433 5.209353 43 H 7.533538 8.247662 2.209210 8.877615 9.507127 44 H 5.391184 4.668302 8.064582 5.860721 5.183906 45 H 9.207920 9.454701 2.733980 10.574558 10.798419 46 H 7.297934 6.518269 2.654316 8.542096 7.872336 47 H 11.200140 11.071679 4.642962 12.561959 12.449132 48 H 9.711862 8.716088 4.613208 10.926813 10.034004 21 22 23 24 25 21 C 0.000000 22 C 6.779105 0.000000 23 C 4.763974 8.793902 0.000000 24 C 7.855574 2.533940 9.729635 0.000000 25 C 2.084465 7.646395 5.213781 8.082020 0.000000 26 C 8.894182 3.025431 11.029767 1.398348 9.194414 27 C 8.061341 3.762844 9.671655 1.398261 7.945374 28 C 9.963831 4.404580 12.121822 2.416876 10.058860 29 C 9.225598 4.943089 10.895421 2.416971 8.927091 30 C 10.118819 5.206623 12.066171 2.792830 9.941452 31 C 11.367666 6.610791 13.329292 4.220242 11.045801 32 H 4.770653 4.224788 4.817997 5.677295 5.910542 33 H 3.242814 3.771056 6.090846 4.616644 3.878311 34 H 2.644687 4.384656 5.191430 5.897547 4.125513 35 H 6.310059 4.835077 5.723784 4.810860 6.487525 36 H 5.977611 5.788435 4.313067 6.336924 6.423139 37 H 6.866266 4.695710 5.916853 5.335823 7.509461 38 H 3.744256 5.583455 5.056318 5.568235 3.225020 39 H 4.677005 7.180479 3.364923 7.309980 4.235174 40 H 4.579957 8.490244 2.155678 9.945890 5.813361 41 H 5.646063 9.351301 2.135780 9.736809 5.299497 42 H 1.077184 6.804312 4.890063 8.198341 3.140979 43 H 7.494797 1.076210 9.760311 2.939980 8.429551 44 H 3.124942 8.495844 5.741657 8.693357 1.076915 45 H 9.011443 2.729675 11.279775 2.155525 9.531972 46 H 7.459929 4.019056 8.763182 2.137852 7.239079 47 H 10.810587 5.065862 13.112110 3.397103 10.963984 48 H 9.577633 5.880653 11.040690 3.397269 9.060483 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781777 0.000000 29 C 2.781162 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397381 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801119 6.111396 8.060216 7.485265 8.364350 33 H 5.683068 4.930850 6.780148 6.161309 6.991113 34 H 6.904071 6.389528 8.132987 7.699895 8.489149 35 H 6.154075 4.566842 7.078238 5.745389 6.907981 36 H 7.641034 6.261804 8.679117 7.487929 8.616829 37 H 6.509849 5.479123 7.585263 6.717484 7.680348 38 H 6.877185 5.237925 7.731416 6.311416 7.489399 39 H 8.691694 6.901289 9.567390 7.968604 9.250522 40 H 11.114510 10.187388 12.340977 11.509901 12.527421 41 H 11.112880 9.373159 12.032938 10.440336 11.731627 42 H 9.171239 8.561828 10.321331 9.782358 10.604351 43 H 2.918821 4.306081 4.251699 5.305729 5.288018 44 H 9.808530 8.415175 10.570419 9.286783 10.335004 45 H 1.080966 3.393176 2.126554 3.862053 3.379722 46 H 3.381719 1.079846 3.861504 2.143436 3.389363 47 H 2.141403 3.862084 1.080329 3.397203 2.150170 48 H 3.861573 2.142087 3.397350 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761020 0.000000 33 H 8.306425 3.327111 0.000000 34 H 9.856696 2.570083 1.773806 0.000000 35 H 8.143555 3.051623 4.220270 4.676700 0.000000 36 H 9.884982 2.508026 4.710711 4.521310 1.771463 37 H 8.978649 2.481899 4.887175 4.824643 1.768657 38 H 8.657710 4.021543 2.529932 3.476781 3.440754 39 H 10.394504 4.259548 4.486745 4.652162 3.443398 40 H 13.879123 4.514131 6.118355 4.702426 6.482704 41 H 12.867568 5.747766 6.554957 6.208621 5.499040 42 H 11.900113 4.686923 3.637227 2.543453 6.701525 43 H 6.622183 5.159573 4.588951 5.145645 5.893028 44 H 11.350356 6.844941 4.764527 5.173377 7.097587 45 H 4.571778 6.839150 5.867965 6.892908 6.635786 46 H 4.588670 5.532923 4.465459 5.913606 3.687762 47 H 2.665194 8.940581 7.656424 8.957675 8.102585 48 H 2.666931 8.006107 6.664041 8.250511 5.947618 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922983 4.784951 0.000000 39 H 3.028820 4.587625 2.402014 0.000000 40 H 5.014952 6.205165 5.974233 4.938198 0.000000 41 H 4.424300 6.190695 4.727870 2.497203 4.284116 42 H 6.213498 6.991143 4.555044 5.339316 4.215651 43 H 6.831302 5.669614 6.558442 8.232410 9.326657 44 H 7.099123 8.263963 3.743660 4.595568 6.582402 45 H 7.974351 6.750591 7.385390 9.197513 11.157811 46 H 5.407377 4.835829 4.356451 5.888419 9.426302 47 H 9.672789 8.510449 8.749154 10.620537 13.244716 48 H 7.710258 7.102944 6.418321 7.943961 11.844293 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.389994 7.450777 0.000000 44 H 5.499779 4.153195 9.282430 0.000000 45 H 11.556345 9.167806 2.261196 10.224012 0.000000 46 H 8.355395 8.021552 4.768573 7.681489 4.279781 47 H 13.081438 11.122961 4.704105 11.483393 2.451529 48 H 10.377539 10.221844 6.322816 9.308930 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477898 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891829 0.0624336 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3687157207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3288827876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2935 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3404 3105. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000003483 -0.000002102 2 9 0.000000205 -0.000003801 -0.000001345 3 9 0.000000420 -0.000000414 -0.000001645 4 8 -0.000000063 0.000001470 0.000000514 5 7 -0.000000712 -0.000001932 0.000002735 6 7 0.000000349 0.000000218 -0.000001243 7 7 -0.000001093 -0.000000219 0.000003874 8 7 -0.000001384 -0.000002458 0.000004778 9 7 -0.000000216 0.000005656 0.000001891 10 6 0.000000055 -0.000000367 -0.000000214 11 6 0.000000544 -0.000000699 -0.000002130 12 6 -0.000000398 -0.000002024 0.000001230 13 6 0.000000188 -0.000000378 -0.000000645 14 6 0.000000934 0.000001065 -0.000003446 15 6 0.000000352 -0.000001088 -0.000001752 16 6 0.000000202 -0.000002087 -0.000001169 17 6 0.000000120 0.000001307 -0.000000455 18 6 0.000000300 -0.000000576 -0.000000998 19 6 0.000000244 -0.000002153 -0.000001557 20 6 0.000000265 0.000001329 -0.000000729 21 6 -0.000001101 -0.000003192 0.000003496 22 6 0.000000251 -0.000002507 -0.000001443 23 6 0.000000332 -0.000000389 -0.000001378 24 6 0.000000139 0.000000732 -0.000000391 25 6 -0.000001257 -0.000000763 0.000005162 26 6 0.000000024 0.000000079 -0.000000353 27 6 0.000000076 0.000002677 0.000000184 28 6 -0.000000032 0.000001302 0.000000375 29 6 -0.000000090 0.000003974 0.000000652 30 6 -0.000000088 0.000003279 0.000000832 31 6 -0.000000030 0.000004625 0.000001335 32 1 0.000000609 -0.000002029 -0.000002788 33 1 -0.000000519 -0.000001712 0.000001706 34 1 -0.000000321 -0.000003457 0.000000609 35 1 0.000000825 0.000002352 -0.000002798 36 1 0.000001005 0.000001357 -0.000003697 37 1 0.000001271 0.000000756 -0.000004816 38 1 -0.000000414 0.000001508 0.000001857 39 1 0.000000113 0.000002646 0.000000037 40 1 0.000000339 -0.000003502 -0.000001964 41 1 0.000000285 0.000002661 -0.000000576 42 1 -0.000000941 -0.000004698 0.000002810 43 1 0.000000169 -0.000003494 -0.000001334 44 1 -0.000001570 0.000000331 0.000006188 45 1 0.000000131 -0.000001422 -0.000000742 46 1 0.000000143 0.000003208 0.000000035 47 1 -0.000000024 0.000000820 0.000000327 48 1 -0.000000015 0.000005491 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000027 Search for a local minimum. Step number 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= -1.50D-11 DEPred=-3.14D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.14289963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.23493 0.00000 0.00000 0.00000 0.00000 3.23493 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.52943 -0.00000 0.00000 -0.00000 -0.00000 2.52943 R5 2.65420 0.00000 0.00000 0.00000 0.00000 2.65420 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55088 -0.00000 0.00000 0.00000 0.00000 2.55088 R8 2.72913 0.00000 0.00000 -0.00000 -0.00000 2.72913 R9 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R10 2.44484 0.00000 0.00000 0.00000 0.00000 2.44484 R11 2.59858 0.00000 0.00000 -0.00000 -0.00000 2.59858 R12 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R13 2.49318 0.00000 0.00000 0.00000 0.00000 2.49318 R14 2.55402 -0.00000 0.00000 -0.00000 -0.00000 2.55402 R15 2.19045 0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 -0.00000 0.00000 -0.00000 -0.00000 2.91659 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83401 -0.00000 0.00000 -0.00000 -0.00000 2.83401 R21 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R22 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R23 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R24 2.62584 0.00000 0.00000 0.00000 0.00000 2.62584 R25 2.63066 0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R31 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58587 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R39 2.03374 -0.00000 0.00000 0.00000 0.00000 2.03374 R40 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R43 2.61020 -0.00000 0.00000 0.00000 0.00000 2.61020 R44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R47 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R48 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R49 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R50 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R51 2.69742 0.00000 0.00000 0.00000 0.00000 2.69742 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.86665 -0.00000 0.00000 -0.00000 -0.00000 1.86665 A3 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A4 1.91177 -0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26976 0.00000 0.00000 -0.00000 -0.00000 2.26976 A6 1.95538 0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A8 1.79064 -0.00000 0.00000 0.00000 0.00000 1.79064 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.89738 -0.00000 0.00000 -0.00000 -0.00000 1.89738 A11 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A14 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A15 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93690 A16 1.94658 0.00000 0.00000 -0.00000 -0.00000 1.94658 A17 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A20 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A21 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A24 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88792 A25 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14005 -0.00000 0.00000 -0.00000 -0.00000 2.14005 A28 2.10964 0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 A30 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A31 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A34 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A35 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A38 2.17793 0.00000 0.00000 -0.00000 -0.00000 2.17793 A39 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A40 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 A41 2.16018 -0.00000 0.00000 -0.00000 -0.00000 2.16018 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 A44 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A45 1.99950 -0.00000 0.00000 0.00000 0.00000 1.99950 A46 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A47 2.21102 0.00000 0.00000 -0.00000 -0.00000 2.21102 A48 2.04463 -0.00000 0.00000 0.00000 0.00000 2.04463 A49 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A50 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A51 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A52 2.12334 -0.00000 0.00000 -0.00000 -0.00000 2.12334 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A56 2.21518 0.00000 0.00000 0.00000 0.00000 2.21518 A57 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A58 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A59 2.24988 -0.00000 0.00000 -0.00000 -0.00000 2.24988 A60 2.06792 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A64 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A66 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A67 2.12274 -0.00000 0.00000 -0.00000 -0.00000 2.12274 A68 2.15497 -0.00000 0.00000 0.00000 0.00000 2.15497 A69 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A70 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A71 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A72 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A73 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 A74 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A75 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A78 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A79 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A83 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A84 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 A85 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D3 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D4 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13503 D5 -2.87138 -0.00000 0.00000 -0.00000 -0.00000 -2.87138 D6 -0.79458 0.00000 0.00000 -0.00000 -0.00000 -0.79459 D7 1.32971 0.00000 0.00000 -0.00000 -0.00000 1.32971 D8 3.02545 0.00000 0.00000 -0.00000 -0.00000 3.02545 D9 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D10 -1.01600 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00374 D104 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D105 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D106 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D108 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14100 D109 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D112 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D120 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D121 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D122 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D123 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.704073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591624 2.605004 2 9 0 -3.552941 -0.920444 1.743600 3 9 0 -6.929928 -0.948419 -1.487220 4 8 0 -0.781896 0.294398 -1.226498 5 7 0 -2.161043 1.985835 0.795418 6 7 0 1.557121 -1.052901 0.243444 7 7 0 -1.950184 2.721878 -0.316300 8 7 0 -3.767400 3.465820 0.787323 9 7 0 8.635603 0.817431 -1.739842 10 6 0 -1.499673 -0.194227 -0.122512 11 6 0 -0.867841 -1.558427 0.270554 12 6 0 -1.360713 0.809224 1.041889 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485098 -0.938204 15 6 0 0.485777 -1.379697 0.890914 16 6 0 -3.928623 -0.755492 0.453839 17 6 0 -3.409842 -0.237397 -1.795166 18 6 0 2.648440 -0.944557 1.073027 19 6 0 -5.262026 -0.945815 0.152888 20 6 0 -4.739062 -0.419194 -2.150573 21 6 0 -3.254277 2.433122 1.428320 22 6 0 2.387832 -1.199258 2.391997 23 6 0 -5.642919 -0.770315 -1.165492 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938416 3.596711 -0.272058 26 6 0 5.117093 -0.566042 1.250326 27 6 0 4.007920 -0.215448 -0.858605 28 6 0 6.324077 -0.208090 0.682059 29 6 0 5.210719 0.143313 -1.437222 30 6 0 6.377861 0.149768 -0.668839 31 6 0 7.623589 0.518343 -1.260295 32 1 0 -1.528125 -1.995595 1.020881 33 1 0 -0.314379 1.100775 1.115756 34 1 0 -1.681937 0.381184 1.986595 35 1 0 -0.089571 -2.061821 -1.669579 36 1 0 -1.750886 -2.614207 -1.399427 37 1 0 -0.400410 -3.461577 -0.634104 38 1 0 -1.004129 1.236108 -1.314571 39 1 0 -2.679876 0.031743 -2.543818 40 1 0 -5.973355 -1.216749 0.917404 41 1 0 -5.075840 -0.292642 -3.168442 42 1 0 -3.625287 1.984722 2.334751 43 1 0 3.061753 -1.176710 3.230777 44 1 0 -3.056491 4.353962 -1.028612 45 1 0 5.093243 -0.849802 2.293110 46 1 0 3.098780 -0.222768 -1.441254 47 1 0 7.227967 -0.206496 1.273744 48 1 0 5.254327 0.419966 -2.480720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945826 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833564 7 N 5.861037 4.480907 6.296029 2.843593 1.349866 8 N 7.011088 4.494416 5.887328 4.798607 2.184217 9 N 9.332587 12.795124 15.667412 9.445972 11.151695 10 C 3.792998 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549699 2.879239 6.364107 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167452 6.369393 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311615 5.638740 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125807 4.594476 21 C 5.787858 3.381568 5.783217 4.211279 1.340071 22 C 1.711849 5.982553 10.096133 5.037032 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057439 5.101442 6.625313 25 C 6.977962 4.984497 6.169846 4.057932 2.082963 26 C 4.699758 8.691284 12.360060 6.455470 7.725949 27 C 4.959936 8.027148 10.980387 4.830903 6.755557 28 C 6.070184 9.959408 13.450744 7.374954 8.764898 29 C 6.275319 9.383547 12.189737 5.998222 7.919751 30 C 6.752023 10.275507 13.378079 7.182898 8.855963 31 C 8.175698 11.662261 14.629003 8.408536 10.105371 32 H 2.792024 2.403778 6.047034 3.294182 4.037723 33 H 3.250930 3.868824 7.398659 2.520907 2.072708 34 H 3.180737 2.292147 6.432467 3.337899 2.055079 35 H 4.378748 4.994744 6.932777 2.495476 5.172111 36 H 4.823059 3.999357 5.441050 3.070640 5.113313 37 H 3.908735 4.695666 7.048289 3.821493 5.900649 38 H 5.136583 4.527644 6.317994 0.971577 2.520435 39 H 6.388162 4.477818 4.487767 2.325220 3.903609 40 H 6.927741 2.574646 2.601778 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646005 2.965584 5.842211 4.860510 2.124513 43 H 2.444682 6.784655 11.051936 6.066720 6.573452 44 H 7.932861 5.979212 6.582483 4.657575 3.120406 45 H 4.431690 8.663916 12.603858 6.943637 7.931493 46 H 4.881838 7.407795 10.055031 3.920870 6.127509 47 H 6.771005 10.814734 14.443661 8.405951 9.653426 48 H 7.094600 9.859490 12.301040 6.166428 8.256679 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004654 2.252489 0.000000 9 N 7.585280 10.849530 12.931938 0.000000 10 C 3.196128 2.957057 4.400719 10.313246 0.000000 11 C 2.477243 4.453861 5.823878 10.000092 1.553948 12 C 3.552293 2.418760 3.593668 10.376147 1.543390 13 C 4.629815 3.287476 4.147083 11.734618 1.526369 14 C 2.979509 5.374464 6.881615 10.003662 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074241 4.237532 12.850919 2.558710 17 C 5.430626 3.615931 4.528897 12.091670 2.539366 18 C 1.375108 6.043204 7.790767 6.845653 4.381683 19 C 6.820589 4.963910 4.700951 14.136321 3.846561 20 C 6.765710 4.583528 4.966759 13.437991 3.828483 21 C 6.058534 2.197211 1.319333 12.410357 3.519471 22 C 2.308199 6.444266 7.888271 7.757175 4.737672 23 C 7.342039 5.152944 5.027514 14.378004 4.311168 24 C 2.445796 6.799586 8.708868 5.379374 5.489847 25 C 6.488027 1.320565 1.351530 11.993195 4.057531 26 C 3.731520 7.950544 9.767523 4.820271 6.767904 27 C 2.814649 6.664907 8.758790 4.822745 5.556605 28 C 4.861066 8.834299 10.739954 3.501492 7.865024 29 C 4.195753 7.693114 9.828239 3.503690 6.846295 30 C 5.051554 8.723323 10.772322 2.586546 7.903945 31 C 6.444538 9.869338 11.942990 1.159134 9.221509 32 H 3.318408 4.921457 5.907280 10.901197 2.133795 33 H 2.983582 2.711940 4.198174 9.398772 2.148315 34 H 3.947997 3.294560 3.911826 10.978538 2.193775 35 H 2.718303 5.308203 7.079379 9.188237 2.805301 36 H 4.009940 5.448550 6.768673 10.944002 2.747712 37 H 3.225483 6.382626 7.832363 10.058931 3.485065 38 H 3.771866 2.024618 4.126165 9.658188 1.926766 39 H 5.186273 3.568069 4.906332 11.371181 2.703085 40 H 7.562351 5.763742 5.177800 14.987345 4.705402 41 H 7.497675 5.195360 5.611250 13.830287 4.698547 42 H 6.360666 3.221403 2.146714 12.972829 3.912057 43 H 3.347149 7.273256 8.611671 7.729907 5.745992 44 H 7.220645 2.096426 2.142850 12.235930 4.891904 45 H 4.092253 8.317198 9.970104 5.620737 7.052059 46 H 2.429822 5.952184 8.106581 5.641594 4.783896 47 H 5.825496 9.764327 11.602612 3.480167 8.838630 48 H 4.822835 7.866924 10.067219 3.484237 7.180174 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479687 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376074 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869314 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430220 5.995456 5.367904 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915216 5.508042 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151605 26 C 6.145260 6.625464 8.270999 6.570157 4.715963 27 C 5.181856 5.786540 6.988434 5.293006 4.101436 28 C 7.329150 7.760181 9.367131 7.627590 5.958359 29 C 6.539214 7.055009 8.251927 6.554678 5.483143 30 C 7.503372 7.952798 9.363885 7.625713 6.284007 31 C 8.874732 9.279135 10.659607 8.923509 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157845 2.616017 34 H 2.714709 1.085759 2.893529 4.194757 3.000034 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705780 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039497 3.415598 5.665202 6.461242 41 H 5.579978 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750657 6.231085 5.504982 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334619 6.780226 8.538497 6.894179 4.845171 46 H 4.521985 5.207502 6.144312 4.512510 3.688532 47 H 8.268991 8.651640 10.348437 8.608253 6.854202 48 H 6.997463 7.504602 8.500737 6.866497 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188882 6.810067 4.132190 4.811316 22 C 6.622009 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522069 4.152407 7.324297 5.119989 4.785252 26 C 9.082691 9.060445 2.503789 10.443884 10.427438 27 C 8.062436 7.476685 2.472041 9.353526 8.844228 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376116 8.636385 3.748345 10.648617 9.991167 30 C 10.406898 9.859901 4.259134 11.720175 11.229658 31 C 11.747959 11.072210 5.686526 13.045303 12.430073 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116627 4.454892 3.600486 5.440115 5.705876 34 H 2.947706 4.203571 4.619996 4.235616 5.206032 35 H 4.577524 3.790580 4.033221 5.596530 4.954528 36 H 3.410566 2.925401 5.315527 4.185847 3.783054 37 H 4.577642 4.560711 4.306410 5.530256 5.511776 38 H 3.955554 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694725 7.037916 4.003435 5.209361 43 H 7.533537 8.247663 2.209210 8.877613 9.507127 44 H 5.391177 4.668302 8.064578 5.860713 5.183904 45 H 9.207925 9.454707 2.733979 10.574562 10.798424 46 H 7.297915 6.518253 2.654315 8.542081 7.872323 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711844 8.716073 4.613208 10.926798 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855556 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213778 8.082006 0.000000 26 C 8.894184 3.025433 11.029767 1.398347 9.194422 27 C 8.061293 3.762842 9.671646 1.398261 7.945324 28 C 9.963824 4.404580 12.121821 2.416876 10.058859 29 C 9.225547 4.943087 10.895412 2.416971 8.927036 30 C 10.118787 5.206622 12.066166 2.792830 9.941422 31 C 11.367630 6.610790 13.329286 4.220241 11.045765 32 H 4.770654 4.224788 4.817994 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616626 3.878311 34 H 2.644687 4.384652 5.191433 5.897530 4.125514 35 H 6.310060 4.835075 5.723789 4.810862 6.487524 36 H 5.977614 5.788434 4.313071 6.336927 6.423138 37 H 6.866267 4.695708 5.916854 5.335831 7.509460 38 H 3.744256 5.583463 5.056315 5.568230 3.225019 39 H 4.677012 7.180481 3.364922 7.309979 4.235178 40 H 4.579954 8.490241 2.155678 9.945885 5.813353 41 H 5.646069 9.351302 2.135780 9.736808 5.299499 42 H 1.077184 6.804308 4.890069 8.198321 3.140979 43 H 7.494796 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495851 5.741652 8.693344 1.076915 45 H 9.011467 2.729678 11.279779 2.155525 9.532004 46 H 7.459861 4.019053 8.763170 2.137852 7.239003 47 H 10.810593 5.065863 13.112112 3.397103 10.963997 48 H 9.577564 5.880651 11.040677 3.397269 9.060405 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683070 4.930802 6.780142 6.161261 6.991085 34 H 6.904068 6.389492 8.132978 7.699859 8.489124 35 H 6.154068 4.566859 7.078235 5.745405 6.907987 36 H 7.641028 6.261819 8.679114 7.487943 8.616835 37 H 6.509842 5.479153 7.585261 6.717514 7.680363 38 H 6.877195 5.237896 7.731420 6.311385 7.489385 39 H 8.691698 6.901279 9.567392 7.968594 9.250518 40 H 11.114509 10.187377 12.340974 11.509889 12.527413 41 H 11.112882 9.373153 12.032939 10.440329 11.731624 42 H 9.171237 8.561782 10.321321 9.782309 10.604318 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808541 8.415124 10.570420 9.286727 10.334974 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306395 3.327114 0.000000 34 H 9.856670 2.570085 1.773806 0.000000 35 H 8.143562 3.051623 4.220266 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521312 1.771463 37 H 8.978666 2.481899 4.887173 4.824644 1.768657 38 H 8.657694 4.021543 2.529932 3.476781 3.440753 39 H 10.394499 4.259544 4.486746 4.652164 3.443397 40 H 13.879115 4.514131 6.118355 4.702428 6.482711 41 H 12.867565 5.747761 6.554958 6.208624 5.499042 42 H 11.900077 4.686925 3.637227 2.543453 6.701526 43 H 6.622181 5.159573 4.588956 5.145641 5.893026 44 H 11.350320 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839146 5.867988 6.892920 6.635771 46 H 4.588670 5.532926 4.465391 5.913557 3.687794 47 H 2.665194 8.940580 7.656429 8.957674 8.102576 48 H 2.666931 8.006110 6.663980 8.250465 5.947643 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014962 6.205171 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213503 6.991145 4.555045 5.339322 4.215652 43 H 6.831301 5.669611 6.558450 8.232412 9.326654 44 H 7.099119 8.263961 3.743658 4.595570 6.582393 45 H 7.974337 6.750568 7.385413 9.197520 11.157813 46 H 5.407401 4.835876 4.356401 5.888403 9.426287 47 H 9.672782 8.510439 8.749165 10.620541 13.244716 48 H 7.710279 7.102986 6.418276 7.943946 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129896 0.000000 43 H 10.389995 7.450773 0.000000 44 H 5.499779 4.153195 9.282437 0.000000 45 H 11.556350 9.167825 2.261203 10.224048 0.000000 46 H 8.355386 8.021489 4.768568 7.681412 4.279781 47 H 13.081441 11.122962 4.704108 11.483410 2.451530 48 H 10.377530 10.221779 6.322812 9.308848 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3693685392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3295355995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91893.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 3324 2783. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.55054958 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000003490 -0.000001980 2 9 0.000000182 -0.000003784 -0.000001445 3 9 0.000000379 -0.000000419 -0.000001678 4 8 -0.000000031 0.000001371 0.000000529 5 7 -0.000001015 -0.000001890 0.000003043 6 7 0.000000320 0.000000231 -0.000001231 7 7 -0.000000948 -0.000000250 0.000004023 8 7 -0.000001327 -0.000002515 0.000005040 9 7 -0.000000247 0.000005632 0.000001932 10 6 0.000000045 -0.000000371 -0.000000260 11 6 0.000000462 -0.000000708 -0.000002145 12 6 -0.000000397 -0.000001961 0.000001231 13 6 0.000000069 -0.000000458 -0.000000565 14 6 0.000000938 0.000001070 -0.000003449 15 6 0.000000491 -0.000001042 -0.000001878 16 6 0.000000233 -0.000002088 -0.000001235 17 6 0.000000207 0.000001325 -0.000000366 18 6 0.000000175 -0.000000580 -0.000001083 19 6 0.000000316 -0.000002147 -0.000001557 20 6 0.000000261 0.000001342 -0.000000787 21 6 -0.000000924 -0.000003337 0.000003253 22 6 0.000000208 -0.000002537 -0.000001359 23 6 0.000000315 -0.000000422 -0.000001195 24 6 0.000000141 0.000000747 -0.000000430 25 6 -0.000001421 -0.000000676 0.000004952 26 6 0.000000108 0.000000103 -0.000000299 27 6 0.000000123 0.000002689 0.000000080 28 6 0.000000008 0.000001379 0.000000181 29 6 0.000000091 0.000003952 0.000000748 30 6 -0.000000050 0.000003296 0.000000788 31 6 -0.000000234 0.000004574 0.000001380 32 1 0.000000636 -0.000002008 -0.000002797 33 1 -0.000000494 -0.000001727 0.000001725 34 1 -0.000000316 -0.000003440 0.000000558 35 1 0.000000818 0.000002347 -0.000002789 36 1 0.000001010 0.000001359 -0.000003697 37 1 0.000001268 0.000000750 -0.000004817 38 1 -0.000000404 0.000001526 0.000001856 39 1 0.000000117 0.000002655 0.000000014 40 1 0.000000361 -0.000003501 -0.000001990 41 1 0.000000262 0.000002672 -0.000000628 42 1 -0.000000891 -0.000004618 0.000002671 43 1 0.000000180 -0.000003503 -0.000001312 44 1 -0.000001575 0.000000386 0.000006157 45 1 0.000000122 -0.000001398 -0.000000701 46 1 0.000000141 0.000003182 0.000000046 47 1 -0.000000060 0.000000832 0.000000345 48 1 -0.000000036 0.000005450 0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001974 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 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= 5.82D-11 DEPred=-6.70D-12 R=-8.68D+00 Trust test=-8.68D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00321 0.00331 0.00391 0.00617 Eigenvalues --- 0.00831 0.00969 0.01147 0.01547 0.01589 Eigenvalues --- 0.01815 0.01863 0.01934 0.02108 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02228 Eigenvalues --- 0.02241 0.02249 0.02255 0.02285 0.02292 Eigenvalues --- 0.02316 0.02317 0.02326 0.02336 0.02430 Eigenvalues --- 0.02529 0.02674 0.02989 0.03169 0.04103 Eigenvalues --- 0.04939 0.05161 0.05589 0.05681 0.05754 Eigenvalues --- 0.05769 0.05965 0.06249 0.06412 0.06808 Eigenvalues --- 0.07895 0.08466 0.08597 0.09421 0.12927 Eigenvalues --- 0.14982 0.15500 0.15600 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16015 Eigenvalues --- 0.16043 0.16140 0.16204 0.17027 0.17409 Eigenvalues --- 0.18090 0.19548 0.21116 0.22052 0.22221 Eigenvalues --- 0.22420 0.23021 0.23315 0.24043 0.24254 Eigenvalues --- 0.24625 0.24929 0.24940 0.25088 0.25228 Eigenvalues --- 0.25321 0.25716 0.25931 0.26268 0.27875 Eigenvalues --- 0.28789 0.28869 0.29884 0.31363 0.32496 Eigenvalues --- 0.33472 0.33744 0.34345 0.34938 0.34980 Eigenvalues --- 0.35045 0.35287 0.35328 0.35461 0.35886 Eigenvalues --- 0.35931 0.35960 0.36007 0.36055 0.36150 Eigenvalues --- 0.36236 0.36253 0.36570 0.36647 0.36725 Eigenvalues --- 0.37321 0.41532 0.42379 0.42932 0.43713 Eigenvalues --- 0.44149 0.44901 0.45192 0.46234 0.47100 Eigenvalues --- 0.47199 0.47554 0.47995 0.48255 0.48437 Eigenvalues --- 0.49315 0.49682 0.50207 0.51217 0.53309 Eigenvalues --- 0.53981 0.54297 0.56022 0.57368 0.62081 Eigenvalues --- 0.65468 0.66096 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.92249375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07328843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.23493 -0.00000 0.00000 -0.00000 -0.00000 3.23493 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R5 2.65420 -0.00000 0.00000 -0.00000 -0.00000 2.65420 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00000 0.00000 -0.00000 -0.00000 2.55088 R8 2.72913 0.00000 0.00000 0.00000 0.00000 2.72913 R9 2.53237 -0.00000 0.00000 -0.00000 -0.00000 2.53237 R10 2.44484 -0.00000 0.00000 -0.00000 -0.00000 2.44484 R11 2.59858 -0.00000 0.00000 0.00000 0.00000 2.59858 R12 2.49551 0.00000 0.00000 0.00000 0.00000 2.49551 R13 2.49318 -0.00000 0.00000 -0.00000 -0.00000 2.49318 R14 2.55402 0.00000 0.00000 0.00000 0.00000 2.55402 R15 2.19045 -0.00000 0.00000 -0.00000 -0.00000 2.19045 R16 2.93654 -0.00000 0.00000 -0.00000 -0.00000 2.93654 R17 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83401 0.00000 0.00000 0.00000 0.00000 2.83401 R21 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R23 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R24 2.62584 -0.00000 0.00000 -0.00000 -0.00000 2.62584 R25 2.63066 -0.00000 0.00000 0.00000 0.00000 2.63066 R26 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R27 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R28 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R29 2.60807 -0.00000 0.00000 0.00000 0.00000 2.60807 R30 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R31 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R32 2.58587 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R39 2.03374 0.00000 0.00000 -0.00000 -0.00000 2.03374 R40 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R41 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R42 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R43 2.61020 0.00000 0.00000 -0.00000 -0.00000 2.61020 R44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R47 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R48 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R49 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R50 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R51 2.69742 -0.00000 0.00000 -0.00000 -0.00000 2.69742 A1 1.55874 -0.00000 0.00000 -0.00000 -0.00000 1.55874 A2 1.86665 0.00000 0.00000 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3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D120 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D121 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? 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=-9.391433D-12 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) 1.7451 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7118 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3535 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3385 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3499 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4442 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3401 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2938 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3751 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3206 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3193 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3515 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1591 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5539 -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) 1.4997 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0909 -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) 1.3879 -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) 1.3983 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3983 -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) 1.0798 -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) 1.3974 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4274 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3091 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.951 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8831 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5362 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0479 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0351 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5174 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5962 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2439 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7117 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5941 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0799 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4621 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6846 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9759 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5309 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2413 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1205 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.8176 -DE/DX = 0.0 ! ! A20 A(15,11,32) 108.0322 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5514 -DE/DX = 0.0 ! ! A22 A(5,12,33) 109.0265 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8019 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.1696 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9304 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3221 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6157 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8733 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5109 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.6067 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5976 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1636 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0207 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7848 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6298 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.821 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3903 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7864 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8957 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3334 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7694 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9834 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8435 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1719 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5628 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7543 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.6822 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1486 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.14 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7111 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4923 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6586 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.849 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4315 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6472 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9207 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2708 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8204 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9087 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4828 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4222 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.095 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8252 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.2685 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9064 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.9047 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6238 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.4707 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8009 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2379 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9594 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7531 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6789 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5679 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8228 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4092 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7676 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8591 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.393 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7479 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8574 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9919 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1506 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9566 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0055 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3116 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1684 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2917 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6244 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.5179 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.5263 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.1868 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.3456 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8995 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.2126 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5745 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1509 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.4736 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.7393 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.1628 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.274 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 178.9778 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.7111 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5407 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2368 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.2228 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0031 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7042 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2638 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4134 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0266 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.2386 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4665 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8629 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.9875 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.1947 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3191 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.0937 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9115 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.5747 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.0326 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.7853 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2991 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8295 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.4769 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -165.9772 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9734 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7202 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.7801 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.8284 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.1347 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3649 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -173.8083 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.3145 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.245 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.6322 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.2649 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.8579 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6559 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.5741 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6772 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.3342 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.5642 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.3328 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.1795 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.5905 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.5126 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.2366 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.1842 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.0954 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.4838 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.1631 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.4161 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3856 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9333 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7322 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1845 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9492 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3479 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0648 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5365 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7155 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0962 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1611 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6505 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0676 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9655 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6598 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3733 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2307 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6768 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9107 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0032 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.9217 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.0923 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.4104 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.5757 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9891 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0153 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.2004 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7952 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9015 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.094 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.066 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9385 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7721 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.719 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.214 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2949 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8247 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0471 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1618 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9664 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1288 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8888 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3862 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3738 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0254 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9197 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8947 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0504 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.011 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9051 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7505 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1436 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0624 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9564 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9921 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735227 -1.591624 2.605004 2 9 0 -3.552941 -0.920444 1.743600 3 9 0 -6.929928 -0.948419 -1.487220 4 8 0 -0.781896 0.294398 -1.226498 5 7 0 -2.161043 1.985835 0.795418 6 7 0 1.557121 -1.052901 0.243444 7 7 0 -1.950184 2.721878 -0.316300 8 7 0 -3.767400 3.465820 0.787323 9 7 0 8.635603 0.817431 -1.739842 10 6 0 -1.499673 -0.194227 -0.122512 11 6 0 -0.867841 -1.558427 0.270554 12 6 0 -1.360713 0.809224 1.041889 13 6 0 -2.968094 -0.399482 -0.485018 14 6 0 -0.773113 -2.485098 -0.938204 15 6 0 0.485777 -1.379697 0.890914 16 6 0 -3.928623 -0.755492 0.453839 17 6 0 -3.409842 -0.237397 -1.795166 18 6 0 2.648440 -0.944557 1.073027 19 6 0 -5.262026 -0.945815 0.152888 20 6 0 -4.739062 -0.419194 -2.150573 21 6 0 -3.254277 2.433122 1.428320 22 6 0 2.387832 -1.199258 2.391997 23 6 0 -5.642919 -0.770315 -1.165492 24 6 0 3.942546 -0.573193 0.491535 25 6 0 -2.938416 3.596711 -0.272058 26 6 0 5.117093 -0.566042 1.250326 27 6 0 4.007920 -0.215448 -0.858605 28 6 0 6.324077 -0.208090 0.682059 29 6 0 5.210719 0.143313 -1.437222 30 6 0 6.377861 0.149768 -0.668839 31 6 0 7.623589 0.518343 -1.260295 32 1 0 -1.528125 -1.995595 1.020881 33 1 0 -0.314379 1.100775 1.115756 34 1 0 -1.681937 0.381184 1.986595 35 1 0 -0.089571 -2.061821 -1.669579 36 1 0 -1.750886 -2.614207 -1.399427 37 1 0 -0.400410 -3.461577 -0.634104 38 1 0 -1.004129 1.236108 -1.314571 39 1 0 -2.679876 0.031743 -2.543818 40 1 0 -5.973355 -1.216749 0.917404 41 1 0 -5.075840 -0.292642 -3.168442 42 1 0 -3.625287 1.984722 2.334751 43 1 0 3.061753 -1.176710 3.230777 44 1 0 -3.056491 4.353962 -1.028612 45 1 0 5.093243 -0.849802 2.293110 46 1 0 3.098780 -0.222768 -1.441254 47 1 0 7.227967 -0.206496 1.273744 48 1 0 5.254327 0.419966 -2.480720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425029 0.000000 3 F 8.712899 4.673652 0.000000 4 O 4.532014 4.239813 6.277807 0.000000 5 N 4.945826 3.359001 6.046697 2.975089 0.000000 6 N 2.557870 5.327359 8.662339 3.073588 4.833564 7 N 5.861037 4.480907 6.296029 2.843593 1.349866 8 N 7.011088 4.494416 5.887328 4.798607 2.184217 9 N 9.332587 12.795124 15.667412 9.445972 11.151695 10 C 3.792998 2.868043 5.649681 1.404544 2.456151 11 C 2.832064 3.128362 6.341196 2.383592 3.809154 12 C 3.549699 2.879239 6.364107 2.397010 1.444192 13 C 4.968302 2.362242 4.123332 2.410544 2.824993 14 C 3.953189 4.167452 6.369393 2.794421 4.992098 15 C 1.745062 4.153219 7.799628 2.982117 4.282708 16 C 5.203665 1.353452 3.579491 3.718560 3.279617 17 C 6.194919 3.606923 3.604356 2.740855 3.635022 18 C 2.534962 6.237577 9.914635 4.311615 5.638740 19 C 6.511297 2.334948 2.339200 4.848958 4.315497 20 C 7.345607 4.101551 2.349470 4.125807 4.594476 21 C 5.787858 3.381568 5.783217 4.211279 1.340071 22 C 1.711849 5.982553 10.096133 5.037032 5.778075 23 C 7.454658 3.585159 1.338515 4.976633 4.854379 24 C 3.973770 7.607271 11.057439 5.101442 6.625313 25 C 6.977962 4.984497 6.169846 4.057932 2.082963 26 C 4.699758 8.691284 12.360060 6.455470 7.725949 27 C 4.959936 8.027148 10.980387 4.830903 6.755557 28 C 6.070184 9.959408 13.450744 7.374954 8.764898 29 C 6.275319 9.383547 12.189737 5.998222 7.919751 30 C 6.752023 10.275507 13.378079 7.182898 8.855963 31 C 8.175698 11.662261 14.629003 8.408536 10.105371 32 H 2.792024 2.403778 6.047034 3.294182 4.037723 33 H 3.250930 3.868824 7.398659 2.520907 2.072708 34 H 3.180737 2.292147 6.432467 3.337899 2.055079 35 H 4.378748 4.994744 6.932777 2.495476 5.172111 36 H 4.823059 3.999357 5.441050 3.070640 5.113313 37 H 3.908735 4.695666 7.048289 3.821493 5.900649 38 H 5.136583 4.527644 6.317994 0.971577 2.520435 39 H 6.388162 4.477818 4.487767 2.325220 3.903609 40 H 6.927741 2.574646 2.601778 5.816453 4.980477 41 H 8.293885 5.180879 2.587313 4.749075 5.422148 42 H 5.646005 2.965584 5.842211 4.860510 2.124513 43 H 2.444682 6.784655 11.051936 6.066720 6.573452 44 H 7.932861 5.979212 6.582483 4.657575 3.120406 45 H 4.431690 8.663916 12.603858 6.943637 7.931493 46 H 4.881838 7.407795 10.055031 3.920870 6.127509 47 H 6.771005 10.814734 14.443661 8.405951 9.653426 48 H 7.094600 9.859490 12.301040 6.166428 8.256679 6 7 8 9 10 6 N 0.000000 7 N 5.182997 0.000000 8 N 7.004654 2.252489 0.000000 9 N 7.585280 10.849530 12.931938 0.000000 10 C 3.196128 2.957057 4.400719 10.313246 0.000000 11 C 2.477243 4.453861 5.823878 10.000092 1.553948 12 C 3.552293 2.418760 3.593668 10.376147 1.543390 13 C 4.629815 3.287476 4.147083 11.734618 1.526369 14 C 2.979509 5.374464 6.881615 10.003662 2.537978 15 C 1.293751 4.920792 6.448200 8.841262 2.524754 16 C 5.497828 4.074241 4.237532 12.850919 2.558710 17 C 5.430626 3.615931 4.528897 12.091670 2.539366 18 C 1.375108 6.043204 7.790767 6.845653 4.381683 19 C 6.820589 4.963910 4.700951 14.136321 3.846561 20 C 6.765710 4.583528 4.966759 13.437991 3.828483 21 C 6.058534 2.197211 1.319333 12.410357 3.519471 22 C 2.308199 6.444266 7.888271 7.757175 4.737672 23 C 7.342039 5.152944 5.027514 14.378004 4.311168 24 C 2.445796 6.799586 8.708868 5.379374 5.489847 25 C 6.488027 1.320565 1.351530 11.993195 4.057531 26 C 3.731520 7.950544 9.767523 4.820271 6.767904 27 C 2.814649 6.664907 8.758790 4.822745 5.556605 28 C 4.861066 8.834299 10.739954 3.501492 7.865024 29 C 4.195753 7.693114 9.828239 3.503690 6.846295 30 C 5.051554 8.723323 10.772322 2.586546 7.903945 31 C 6.444538 9.869338 11.942990 1.159134 9.221509 32 H 3.318408 4.921457 5.907280 10.901197 2.133795 33 H 2.983582 2.711940 4.198174 9.398772 2.148315 34 H 3.947997 3.294560 3.911826 10.978538 2.193775 35 H 2.718303 5.308203 7.079379 9.188237 2.805301 36 H 4.009940 5.448550 6.768673 10.944002 2.747712 37 H 3.225483 6.382626 7.832363 10.058931 3.485065 38 H 3.771866 2.024618 4.126165 9.658188 1.926766 39 H 5.186273 3.568069 4.906332 11.371181 2.703085 40 H 7.562351 5.763742 5.177800 14.987345 4.705402 41 H 7.497675 5.195360 5.611250 13.830287 4.698547 42 H 6.360666 3.221403 2.146714 12.972829 3.912057 43 H 3.347149 7.273256 8.611671 7.729907 5.745992 44 H 7.220645 2.096426 2.142850 12.235930 4.891904 45 H 4.092253 8.317198 9.970104 5.620737 7.052059 46 H 2.429822 5.952184 8.106581 5.641594 4.783896 47 H 5.825496 9.764327 11.602612 3.480167 8.838630 48 H 4.822835 7.866924 10.067219 3.484237 7.180174 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514976 2.525092 0.000000 14 C 1.526036 3.888265 3.061554 0.000000 15 C 1.499691 2.867699 3.844897 2.480400 0.000000 16 C 3.169651 3.064034 1.389536 3.858312 4.479687 17 C 3.531867 3.652838 1.392085 3.569157 4.867825 18 C 3.658556 4.376074 5.854064 4.257386 2.213509 19 C 4.438243 4.369294 2.442852 4.869314 5.811211 20 C 4.705960 4.807709 2.431211 4.633201 6.121450 21 C 4.792490 2.524273 3.430220 5.995456 5.367904 22 C 3.902427 4.461881 6.132113 4.768144 2.429738 23 C 5.048239 5.069987 2.784825 5.167896 6.493155 24 C 4.915216 5.508042 6.981460 5.285544 3.572003 25 C 5.581860 3.462035 4.001974 6.490046 6.151605 26 C 6.145260 6.625464 8.270999 6.570157 4.715963 27 C 5.181856 5.786540 6.988434 5.293006 4.101436 28 C 7.329150 7.760181 9.367131 7.627590 5.958359 29 C 6.539214 7.055009 8.251927 6.554678 5.483143 30 C 7.503372 7.952798 9.363885 7.625713 6.284007 31 C 8.874732 9.279135 10.659607 8.923509 7.692764 32 H 1.090909 2.809890 2.624656 2.155846 2.109982 33 H 2.844651 1.088702 3.443174 4.157845 2.616017 34 H 2.714709 1.085759 2.893529 4.194757 3.000034 35 H 2.150169 4.148586 3.528803 1.086877 2.711539 36 H 2.164088 4.222812 2.687517 1.088777 3.431084 37 H 2.158443 4.687310 3.998957 1.088529 2.728594 38 H 3.215683 2.421215 2.687093 3.747318 3.731812 39 H 3.705780 3.898970 2.123131 3.542348 4.879642 40 H 5.157658 5.039497 3.415598 5.665202 6.461242 41 H 5.579978 5.722164 3.413909 5.319237 6.970771 42 H 4.941490 2.860346 3.750657 6.231085 5.504982 43 H 4.934606 5.319151 7.125326 5.813646 3.485945 44 H 6.436953 4.441599 4.785242 7.210737 7.007645 45 H 6.334619 6.780226 8.538497 6.894179 4.845171 46 H 4.521985 5.207502 6.144312 4.512510 3.688532 47 H 8.268991 8.651640 10.348437 8.608253 6.854202 48 H 6.997463 7.504602 8.500737 6.866497 6.111119 16 17 18 19 20 16 C 0.000000 17 C 2.365497 0.000000 18 C 6.608850 6.740132 0.000000 19 C 1.380129 2.779812 7.963801 0.000000 20 C 2.748248 1.387872 8.077300 2.420073 0.000000 21 C 3.401707 4.188882 6.810067 4.132190 4.811316 22 C 6.622009 7.215992 1.368383 7.974847 8.487406 23 C 2.358232 2.380572 8.589991 1.383476 1.382255 24 C 7.873371 7.707099 1.466545 9.218334 9.076055 25 C 4.522069 4.152407 7.324297 5.119989 4.785252 26 C 9.082691 9.060445 2.503789 10.443884 10.427438 27 C 8.062436 7.476685 2.472041 9.353526 8.844228 28 C 10.269840 10.044237 3.769025 11.621620 11.421971 29 C 9.376116 8.636385 3.748345 10.648617 9.991167 30 C 10.406898 9.859901 4.259134 11.720175 11.229658 31 C 11.747959 11.072210 5.686526 13.045303 12.430073 32 H 2.760758 3.816050 4.307098 3.974602 4.780510 33 H 4.116627 4.454892 3.600486 5.440115 5.705876 34 H 2.947706 4.203571 4.619996 4.235616 5.206032 35 H 4.577524 3.790580 4.033221 5.596530 4.954528 36 H 3.410566 2.925401 5.315527 4.185847 3.783054 37 H 4.577642 4.560711 4.306410 5.530256 5.511776 38 H 3.955554 2.861755 4.878235 5.004388 4.169969 39 H 3.341415 1.079707 6.513499 3.859448 2.144349 40 H 2.146760 3.858596 8.627494 1.078833 3.401773 41 H 3.827695 2.159743 8.836263 3.390063 1.079579 42 H 3.337457 4.694725 7.037916 4.003435 5.209361 43 H 7.533537 8.247663 2.209210 8.877613 9.507127 44 H 5.391177 4.668302 8.064578 5.860713 5.183904 45 H 9.207925 9.454707 2.733979 10.574562 10.798424 46 H 7.297915 6.518253 2.654315 8.542081 7.872323 47 H 11.200141 11.071682 4.642962 12.561960 12.449135 48 H 9.711844 8.716073 4.613208 10.926798 10.033992 21 22 23 24 25 21 C 0.000000 22 C 6.779104 0.000000 23 C 4.763977 8.793901 0.000000 24 C 7.855556 2.533940 9.729632 0.000000 25 C 2.084465 7.646400 5.213778 8.082006 0.000000 26 C 8.894184 3.025433 11.029767 1.398347 9.194422 27 C 8.061293 3.762842 9.671646 1.398261 7.945324 28 C 9.963824 4.404580 12.121821 2.416876 10.058859 29 C 9.225547 4.943087 10.895412 2.416971 8.927036 30 C 10.118787 5.206622 12.066166 2.792830 9.941422 31 C 11.367630 6.610790 13.329286 4.220241 11.045765 32 H 4.770654 4.224788 4.817994 5.677295 5.910541 33 H 3.242814 3.771059 6.090846 4.616626 3.878311 34 H 2.644687 4.384652 5.191433 5.897530 4.125514 35 H 6.310060 4.835075 5.723789 4.810862 6.487524 36 H 5.977614 5.788434 4.313071 6.336927 6.423138 37 H 6.866267 4.695708 5.916854 5.335831 7.509460 38 H 3.744256 5.583463 5.056315 5.568230 3.225019 39 H 4.677012 7.180481 3.364922 7.309979 4.235178 40 H 4.579954 8.490241 2.155678 9.945885 5.813353 41 H 5.646069 9.351302 2.135780 9.736808 5.299499 42 H 1.077184 6.804308 4.890069 8.198321 3.140979 43 H 7.494796 1.076210 9.760310 2.939979 8.429557 44 H 3.124942 8.495851 5.741652 8.693344 1.076915 45 H 9.011467 2.729678 11.279779 2.155525 9.532004 46 H 7.459861 4.019053 8.763170 2.137852 7.239003 47 H 10.810593 5.065863 13.112112 3.397103 10.963997 48 H 9.577564 5.880651 11.040677 3.397269 9.060405 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381256 2.781778 0.000000 29 C 2.781163 1.382112 2.419587 0.000000 30 C 2.405226 2.405414 1.398527 1.397382 0.000000 31 C 3.709667 3.711182 2.447279 2.448243 1.427413 32 H 6.801117 6.111398 8.060215 7.485267 8.364350 33 H 5.683070 4.930802 6.780142 6.161261 6.991085 34 H 6.904068 6.389492 8.132978 7.699859 8.489124 35 H 6.154068 4.566859 7.078235 5.745405 6.907987 36 H 7.641028 6.261819 8.679114 7.487943 8.616835 37 H 6.509842 5.479153 7.585261 6.717514 7.680363 38 H 6.877195 5.237896 7.731420 6.311385 7.489385 39 H 8.691698 6.901279 9.567392 7.968594 9.250518 40 H 11.114509 10.187377 12.340974 11.509889 12.527413 41 H 11.112882 9.373153 12.032939 10.440329 11.731624 42 H 9.171237 8.561782 10.321321 9.782309 10.604318 43 H 2.918823 4.306078 4.251700 5.305727 5.288017 44 H 9.808541 8.415124 10.570420 9.286727 10.334974 45 H 1.080966 3.393176 2.126555 3.862054 3.379723 46 H 3.381719 1.079846 3.861505 2.143437 3.389363 47 H 2.141404 3.862085 1.080329 3.397204 2.150170 48 H 3.861573 2.142087 3.397351 1.080429 2.149011 31 32 33 34 35 31 C 0.000000 32 H 9.761021 0.000000 33 H 8.306395 3.327114 0.000000 34 H 9.856670 2.570085 1.773806 0.000000 35 H 8.143562 3.051623 4.220266 4.676699 0.000000 36 H 9.884989 2.508026 4.710710 4.521312 1.771463 37 H 8.978666 2.481899 4.887173 4.824644 1.768657 38 H 8.657694 4.021543 2.529932 3.476781 3.440753 39 H 10.394499 4.259544 4.486746 4.652164 3.443397 40 H 13.879115 4.514131 6.118355 4.702428 6.482711 41 H 12.867565 5.747761 6.554958 6.208624 5.499042 42 H 11.900077 4.686925 3.637227 2.543453 6.701526 43 H 6.622181 5.159573 4.588956 5.145641 5.893026 44 H 11.350320 6.844940 4.764527 5.173377 7.097586 45 H 4.571779 6.839146 5.867988 6.892920 6.635771 46 H 4.588670 5.532926 4.465391 5.913557 3.687794 47 H 2.665194 8.940580 7.656429 8.957674 8.102576 48 H 2.666931 8.006110 6.663980 8.250465 5.947643 36 37 38 39 40 36 H 0.000000 37 H 1.768486 0.000000 38 H 3.922980 4.784951 0.000000 39 H 3.028813 4.587621 2.402014 0.000000 40 H 5.014962 6.205171 5.974230 4.938198 0.000000 41 H 4.424296 6.190692 4.727869 2.497203 4.284116 42 H 6.213503 6.991145 4.555045 5.339322 4.215652 43 H 6.831301 5.669611 6.558450 8.232412 9.326654 44 H 7.099119 8.263961 3.743658 4.595570 6.582393 45 H 7.974337 6.750568 7.385413 9.197520 11.157813 46 H 5.407401 4.835876 4.356401 5.888403 9.426287 47 H 9.672782 8.510439 8.749165 10.620541 13.244716 48 H 7.710279 7.102986 6.418276 7.943946 11.844278 41 42 43 44 45 41 H 0.000000 42 H 6.129896 0.000000 43 H 10.389995 7.450773 0.000000 44 H 5.499779 4.153195 9.282437 0.000000 45 H 11.556350 9.167825 2.261203 10.224048 0.000000 46 H 8.355386 8.021489 4.768568 7.681412 4.279781 47 H 13.081441 11.122962 4.704108 11.483410 2.451530 48 H 10.377530 10.221779 6.322812 9.308848 4.942440 46 47 48 46 H 0.000000 47 H 4.941828 0.000000 48 H 2.477899 4.287623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891826 0.0624338 0.0605089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30612 -24.92216 -24.90824 -19.32265 -14.58299 Alpha occ. eigenvalues -- -14.52006 -14.49125 -14.48127 -14.48089 -10.41469 Alpha occ. eigenvalues -- -10.41035 -10.39854 -10.38808 -10.38546 -10.36849 Alpha occ. eigenvalues -- -10.36631 -10.36169 -10.35737 -10.35321 -10.35062 Alpha occ. eigenvalues -- -10.34362 -10.34222 -10.33694 -10.33520 -10.33512 Alpha occ. eigenvalues -- -10.33227 -10.33163 -10.33069 -10.32544 -10.32453 Alpha occ. eigenvalues -- -10.30128 -8.09373 -6.03042 -6.02702 -6.02440 Alpha occ. eigenvalues -- -1.28011 -1.27071 -1.12890 -1.07375 -1.01056 Alpha occ. eigenvalues -- -0.94697 -0.93706 -0.91164 -0.90672 -0.88482 Alpha occ. eigenvalues -- -0.85620 -0.83824 -0.82613 -0.80104 -0.79455 Alpha occ. eigenvalues -- -0.79219 -0.77378 -0.75549 -0.69983 -0.68174 Alpha occ. eigenvalues -- -0.66625 -0.66460 -0.66297 -0.65106 -0.63202 Alpha occ. eigenvalues -- -0.62508 -0.61292 -0.59276 -0.58207 -0.57215 Alpha occ. eigenvalues -- -0.56666 -0.56152 -0.54601 -0.54084 -0.52308 Alpha occ. eigenvalues -- -0.51958 -0.51125 -0.50119 -0.49589 -0.49395 Alpha occ. eigenvalues -- -0.48634 -0.48045 -0.47386 -0.47027 -0.46405 Alpha occ. eigenvalues -- -0.45864 -0.45720 -0.45494 -0.45139 -0.44462 Alpha occ. eigenvalues -- -0.43528 -0.42335 -0.42084 -0.41419 -0.41144 Alpha occ. eigenvalues -- -0.39786 -0.39271 -0.38932 -0.38439 -0.38327 Alpha occ. eigenvalues -- -0.38050 -0.37971 -0.37580 -0.36979 -0.36648 Alpha occ. eigenvalues -- -0.34829 -0.34671 -0.32186 -0.31564 -0.31111 Alpha occ. eigenvalues -- -0.30832 -0.29976 -0.29515 -0.29119 -0.28650 Alpha occ. eigenvalues -- -0.28118 -0.26752 -0.24439 Alpha virt. eigenvalues -- -0.05841 -0.02529 -0.01288 -0.00833 -0.00152 Alpha virt. eigenvalues -- 0.00493 0.01529 0.04588 0.04811 0.05295 Alpha virt. eigenvalues -- 0.08577 0.09034 0.10257 0.11252 0.11819 Alpha virt. eigenvalues -- 0.12542 0.12926 0.13414 0.14258 0.15017 Alpha virt. eigenvalues -- 0.15093 0.15514 0.15673 0.16119 0.17064 Alpha virt. eigenvalues -- 0.17611 0.17727 0.18073 0.18998 0.19245 Alpha virt. eigenvalues -- 0.19488 0.20046 0.20913 0.21537 0.21680 Alpha virt. eigenvalues -- 0.22327 0.22642 0.22895 0.24250 0.25158 Alpha virt. eigenvalues -- 0.25738 0.26055 0.26537 0.27671 0.28348 Alpha virt. eigenvalues -- 0.29786 0.30632 0.31039 0.31162 0.32920 Alpha virt. eigenvalues -- 0.33751 0.34165 0.34830 0.36008 0.37362 Alpha virt. eigenvalues -- 0.38201 0.38719 0.39280 0.40822 0.41531 Alpha virt. eigenvalues -- 0.44054 0.44396 0.44661 0.45813 0.48693 Alpha virt. eigenvalues -- 0.49363 0.50385 0.50748 0.51256 0.52211 Alpha virt. eigenvalues -- 0.52331 0.52501 0.52890 0.53687 0.54477 Alpha virt. eigenvalues -- 0.54535 0.55160 0.55384 0.55676 0.56720 Alpha virt. eigenvalues -- 0.57011 0.57864 0.58110 0.58672 0.58790 Alpha virt. eigenvalues -- 0.58898 0.59524 0.59960 0.60358 0.61114 Alpha virt. eigenvalues -- 0.61590 0.61694 0.62444 0.62797 0.63653 Alpha virt. eigenvalues -- 0.64229 0.65099 0.65818 0.66139 0.66483 Alpha virt. eigenvalues -- 0.66712 0.67137 0.67459 0.67746 0.68401 Alpha virt. eigenvalues -- 0.69184 0.70536 0.71852 0.72352 0.73131 Alpha virt. eigenvalues -- 0.73901 0.73965 0.75046 0.75651 0.76237 Alpha virt. eigenvalues -- 0.77287 0.77632 0.78683 0.78993 0.79218 Alpha virt. eigenvalues -- 0.79621 0.79889 0.80293 0.81198 0.81458 Alpha virt. eigenvalues -- 0.82560 0.82814 0.83189 0.83517 0.83589 Alpha virt. eigenvalues -- 0.84232 0.84835 0.85610 0.86136 0.86763 Alpha virt. eigenvalues -- 0.87269 0.87790 0.88528 0.88701 0.88928 Alpha virt. eigenvalues -- 0.89095 0.90086 0.90616 0.90808 0.91451 Alpha virt. eigenvalues -- 0.92547 0.94084 0.94388 0.95206 0.95967 Alpha virt. eigenvalues -- 0.96150 0.97065 0.98124 0.98333 0.99275 Alpha virt. eigenvalues -- 1.00258 1.00680 1.01203 1.02138 1.02663 Alpha virt. eigenvalues -- 1.04432 1.04784 1.05812 1.07541 1.09583 Alpha virt. eigenvalues -- 1.10479 1.12184 1.12999 1.13886 1.14883 Alpha virt. eigenvalues -- 1.15888 1.16326 1.17488 1.17619 1.18346 Alpha virt. eigenvalues -- 1.19371 1.20064 1.21638 1.22366 1.22764 Alpha virt. eigenvalues -- 1.23607 1.23873 1.25513 1.25650 1.27237 Alpha virt. eigenvalues -- 1.28202 1.29199 1.30563 1.31420 1.31982 Alpha virt. eigenvalues -- 1.32511 1.33246 1.34759 1.35476 1.36225 Alpha virt. eigenvalues -- 1.36988 1.37401 1.37494 1.38030 1.38562 Alpha virt. eigenvalues -- 1.38750 1.39083 1.39629 1.40273 1.41705 Alpha virt. eigenvalues -- 1.43655 1.43766 1.44060 1.44925 1.45857 Alpha virt. eigenvalues -- 1.46728 1.48134 1.48922 1.49900 1.50356 Alpha virt. eigenvalues -- 1.51888 1.52801 1.52935 1.54123 1.55232 Alpha virt. eigenvalues -- 1.57757 1.59390 1.61487 1.62224 1.63066 Alpha virt. eigenvalues -- 1.64518 1.65546 1.67698 1.68965 1.70521 Alpha virt. eigenvalues -- 1.72305 1.73537 1.74817 1.75257 1.75511 Alpha virt. eigenvalues -- 1.76529 1.76883 1.77545 1.78610 1.79732 Alpha virt. eigenvalues -- 1.80460 1.80699 1.81324 1.81655 1.82363 Alpha virt. eigenvalues -- 1.83018 1.83244 1.84895 1.85740 1.86035 Alpha virt. eigenvalues -- 1.87390 1.88568 1.89348 1.89881 1.91489 Alpha virt. eigenvalues -- 1.91726 1.92621 1.92937 1.93212 1.93595 Alpha virt. eigenvalues -- 1.93989 1.94180 1.95568 1.95941 1.96825 Alpha virt. eigenvalues -- 1.96943 1.98007 1.98190 1.99052 2.00082 Alpha virt. eigenvalues -- 2.00696 2.01233 2.02507 2.04149 2.05255 Alpha virt. eigenvalues -- 2.05580 2.05772 2.06629 2.06847 2.08113 Alpha virt. eigenvalues -- 2.09119 2.09871 2.10443 2.11031 2.12030 Alpha virt. eigenvalues -- 2.12605 2.12960 2.15059 2.15535 2.16271 Alpha virt. eigenvalues -- 2.18435 2.18999 2.20910 2.21730 2.22617 Alpha virt. 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-0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000261 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 0.000001 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 -0.000123 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.502547 -0.000000 0.002444 -0.000011 -0.000001 0.000000 44 H -0.000000 0.530914 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002444 -0.000000 0.581084 -0.000143 -0.005038 0.000016 46 H -0.000011 -0.000000 -0.000143 0.544315 0.000015 -0.004779 47 H -0.000001 -0.000000 -0.005038 0.000015 0.556480 -0.000144 48 H 0.000000 0.000000 0.000016 -0.004779 -0.000144 0.555563 Mulliken charges: 1 1 S 0.278717 2 F -0.307468 3 F -0.298533 4 O -0.565533 5 N -0.287674 6 N -0.448221 7 N -0.316343 8 N -0.488932 9 N -0.494916 10 C 0.208635 11 C -0.119712 12 C -0.074887 13 C 0.012362 14 C -0.325965 15 C 0.040887 16 C 0.318992 17 C -0.126692 18 C 0.251945 19 C -0.198882 20 C -0.153469 21 C 0.290128 22 C -0.359227 23 C 0.354560 24 C 0.060982 25 C 0.229477 26 C -0.128821 27 C -0.121362 28 C -0.091802 29 C -0.084732 30 C 0.051076 31 C 0.249207 32 H 0.133482 33 H 0.176104 34 H 0.152505 35 H 0.152153 36 H 0.122756 37 H 0.124475 38 H 0.337815 39 H 0.139088 40 H 0.148251 41 H 0.136406 42 H 0.162638 43 H 0.167618 44 H 0.145627 45 H 0.120407 46 H 0.146605 47 H 0.139730 48 H 0.140542 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278717 2 F -0.307468 3 F -0.298533 4 O -0.227718 5 N -0.287674 6 N -0.448221 7 N -0.316343 8 N -0.488932 9 N -0.494916 10 C 0.208635 11 C 0.013770 12 C 0.253722 13 C 0.012362 14 C 0.073420 15 C 0.040887 16 C 0.318992 17 C 0.012396 18 C 0.251945 19 C -0.050632 20 C -0.017063 21 C 0.452766 22 C -0.191608 23 C 0.354560 24 C 0.060982 25 C 0.375104 26 C -0.008414 27 C 0.025243 28 C 0.047928 29 C 0.055810 30 C 0.051076 31 C 0.249207 Electronic spatial extent (au): = 17215.9719 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5510 Y= -2.7475 Z= 4.3242 Tot= 6.8527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.9315 YY= -188.0456 ZZ= -166.5831 XY= -2.3250 XZ= 24.9986 YZ= -5.0426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7448 YY= 12.1411 ZZ= 33.6036 XY= -2.3250 XZ= 24.9986 YZ= -5.0426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -549.2900 YYY= 21.6861 ZZZ= -43.3095 XYY= 8.6640 XXY= -117.3176 XXZ= 204.6379 XZZ= -27.3679 YZZ= 14.6635 YYZ= -37.3498 XYZ= 25.8975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24915.3572 YYYY= -2639.0505 ZZZZ= -2000.5976 XXXY= -316.1484 XXXZ= 1620.8119 YYYX= 444.1940 YYYZ= 27.2702 ZZZX= 77.0539 ZZZY= 115.8331 XXYY= -3760.9073 XXZZ= -3402.9436 YYZZ= -788.5242 XXYZ= 51.8560 YYXZ= 65.3589 ZZXY= 17.9924 N-N= 3.117329535600D+03 E-N=-1.043833154343D+04 KE= 1.783969519100D+03 Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 16 18:58:01 2023. Job cpu time: 2 days 5 hours 51 minutes 46.3 seconds. Elapsed time: 0 days 13 hours 28 minutes 58.5 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 29 Scr= 1